<?xml version="1.0" encoding="UTF-8" ?>
<cml convention="CMLComp" xmlns="http://www.xml-cml.org/schema"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units"
 xmlns:xsd="http://www.w3.org/2001/XMLSchema"
 xmlns:fpx="http://www.uszla.me.uk/fpx"
 xmlns:dc="http://purl.org/dc/elements/1.1/"
 xmlns:units="http://www.uszla.me.uk/FoX/units"
 xmlns:cmlUnits="http://www.xml-cml.org/units/units"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version" content="v4.1-b4" />
  <metadata name="siesta:Arch" content="unknown" />
  <metadata name="siesta:Flags" content="mpif90 -O2 -fPIC -ftree-vectorize" />
  <metadata name="siesta:PPFlags"
   content="-DFC_HAVE_ABORT -DMPI -DCDF -DNCDF -DNCDF_4 -DSIESTA__DIAG_2STAGE" />
  <metadata name="siesta:StartTime" content="2023-01-19T14-09-04" />
  <metadata name="siesta:run_UUID"
   content="44031bb0-980b-11ed-78fb-3640eaed10c2" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        12" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    2.71500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    4.07250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    0.00000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    1.35750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    2.71500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    4.07250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    2.71500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    4.07250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    0.00000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    1.35750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    2.71500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    4.07250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    5.43000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    6.78750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    8.14500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    9.50250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    5.43000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    6.78750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    8.14500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    9.50250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    2.71500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    4.07250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    0.00000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    1.35750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    2.71500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    4.07250000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    5.43000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    6.78750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    8.14500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    9.50250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    5.43000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    6.78750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    8.14500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    9.50250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    0.00000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    1.35750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    2.71500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    4.07250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    0.00000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    1.35750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    2.71500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    4.07250000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    5.43000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    6.78750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    8.14500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    9.50250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    5.43000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    6.78750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    8.14500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    9.50250000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    5.43000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    6.78750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    8.14500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    9.50250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    5.43000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    6.78750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    8.14500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    9.50250000                               "
     z3="    6.78750000                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  2.052243389263E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  2.052243389263E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  2.052243389263E+01

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">H in 64-atom silicon -- Fire quenching
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">sih_fire
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">2
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.300000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.183744971123E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Verlet
   </scalar>
  </parameter>
  <parameter name="MD.InitialTimeStep">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </parameter>
  <parameter name="MD.FinalTimeStep">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MD.LengthTimeStep">
   <scalar dataType="xsd:double" units="siestaUnits:fs">5.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.InitialTemperature">
   <scalar dataType="xsd:double" units="siestaUnits:K">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.FireQuench">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList title="k-points" dictRef="siesta:kpoints">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">5.43000000000                                                                                       
   </scalar>
  </property>
 </propertyList>
 <property dictRef="siesta:kscell">
 <!--In matrix, row (first) index is fastest-->
  <matrix units="siestaUnits:Ang" columns="3" rows="3" dataType="xsd:integer">
           1           0           0
           0           1           0
           0           0           1

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00

  </array>
 </property>
 <module dictRef="MD-quenched" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    2.71500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    4.07250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    0.00000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    1.35750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    2.71500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    4.07250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    2.71500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    4.07250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    0.00000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    1.35750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    2.71500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    4.07250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    5.43000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    6.78750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    8.14500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    9.50250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    5.43000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    6.78750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    8.14500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    9.50250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    2.71500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    4.07250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    0.00000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    1.35750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    2.71500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    4.07250000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    5.43000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    6.78750000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    8.14500000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    9.50250000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    5.43000000                               "
     z3="    2.71500000                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    6.78750000                               "
     z3="    4.07250000                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    8.14500000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    9.50250000                               "
     z3="    1.35750000                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    0.00000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    1.35750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    2.71500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    4.07250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    0.00000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    1.35750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    2.71500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    4.07250000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    5.43000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    6.78750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    8.14500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    9.50250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    5.43000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    6.78750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71500000                               "
     y3="    8.14500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07250000                               "
     y3="    9.50250000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    5.43000000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    6.78750000                               "
     z3="    6.78750000                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000000                               "
     y3="    8.14500000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78750000                               "
     y3="    9.50250000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    5.43000000                               "
     z3="    8.14500000                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    6.78750000                               "
     z3="    9.50250000                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14500000                               "
     y3="    8.14500000                               "
     z3="    5.43000000                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50250000                               "
     y3="    9.50250000                               "
     z3="    6.78750000                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30049
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2027.041232                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12205.375272                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3582.446641                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2739.634508                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">955.440107                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eldau">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">198.404752                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.063047                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Enegf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2101.523229                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emeta">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emm">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6922.743136                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6823.909445                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6823.967655                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6922.7431358                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9040675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.1079387                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6823.9094454                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6823.9676551                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.2284057                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6823.7156229                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2742869                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6732087                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.6197394                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.6544124                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5719536                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9451113                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0605885                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1492694                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8789903                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9138774                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.4617180                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8917479                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0088407                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1195180                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8858948                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9207640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.4850299                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8917269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0136487                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0200046                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8890020                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9238038                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5255873                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8892655                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023051                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0107840                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891401                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9239353                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5332821                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009520                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0093853                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891717                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9239640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5355641                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891809                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002835                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021284                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891771                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9239700                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5356650                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891827                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001319                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012428                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891801                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9239726                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5359113                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891812                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001215                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003683                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.8891807                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.9239732                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.5358579                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.889181                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.923973                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2023.990373                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.535858                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6824.889181                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -3.352882547319E-02 -3.352881933047E-02 -3.352882503035E-02
  3.352882144791E-02  3.352882107233E-02  3.352883086366E-02
  3.744190803043E-02 -4.067592682635E-03 -4.067594420845E-03
  8.083242115158E-02 -3.693897866489E-02 -3.693897458034E-02
 -4.067589706487E-03  3.744191104834E-02 -4.067601737086E-03
 -3.693898488263E-02  8.083242716561E-02 -3.693898266148E-02
 -4.067603613044E-03 -4.067594972775E-03  3.744191327298E-02
 -3.693897862514E-02 -3.693898073451E-02  8.083243129333E-02
  4.523276911383E-02  7.455975033276E-02  7.455975557911E-02
 -4.523276020769E-02 -7.455975721919E-02 -7.455975589250E-02
 -1.467281184479E-01  9.457019316986E-02  9.457020166990E-02
 -5.124196166153E-02  1.194737088884E-01  1.194737116144E-01
  7.301542023045E-04  5.480730576800E-03 -2.937936769088E-02
  2.937937921234E-02 -5.480730746674E-03 -7.301527987008E-04
  7.301640258669E-04 -2.937938043338E-02  5.480727880941E-03
  2.937937841909E-02 -7.301515287098E-04 -5.480727378913E-03
  7.455975381476E-02  4.523276266467E-02  7.455975840369E-02
 -7.455975909315E-02 -4.523276659453E-02 -7.455976532775E-02
  5.480727430561E-03  7.301488653933E-04 -2.937937697998E-02
 -5.480728576547E-03  2.937938781581E-02 -7.301555909183E-04
  9.457018346276E-02 -1.467281213649E-01  9.457019991554E-02
  1.194737166707E-01 -5.124197476027E-02  1.194737058279E-01
 -2.937937453416E-02  7.301557024048E-04  5.480731513681E-03
 -7.301586796644E-04  2.937937809347E-02 -5.480723268118E-03
  7.455975149137E-02  7.455975968569E-02  4.523277426570E-02
 -7.455976086499E-02 -7.455975269812E-02 -4.523276939535E-02
  5.480729074178E-03 -2.937938267545E-02  7.301486242505E-04
 -5.480742499964E-03 -7.301541502199E-04  2.937937419828E-02
 -2.937938635612E-02  5.480731615165E-03  7.301386987331E-04
 -7.301511046199E-04 -5.480732318498E-03  2.937938178947E-02
  9.457018086414E-02  9.457018805675E-02 -1.467281201232E-01
  1.194737054843E-01  1.194737060683E-01 -5.124197872235E-02
  5.361245032215E-02  5.361245107866E-02 -4.559087644248E-02
 -5.361244068739E-02 -5.361244535806E-02  4.559089137756E-02
  8.722397419567E-02 -3.166680533153E-02 -3.858044823856E-02
 -8.722396438985E-02  3.858043746453E-02  3.166680492031E-02
 -3.166680934113E-02  8.722396552339E-02 -3.858044120492E-02
  3.858043552159E-02 -8.722397213784E-02  3.166681529698E-02
  3.693897213447E-02  3.693897978436E-02 -8.083242754097E-02
  4.067590302589E-03  4.067598256753E-03 -3.744191283074E-02
  5.361244805400E-02 -4.559088314301E-02  5.361243843465E-02
 -5.361243957866E-02  4.559087817803E-02 -5.361244788067E-02
  8.722396682406E-02 -3.858043959008E-02 -3.166681089191E-02
 -8.722395500946E-02  3.166681030037E-02  3.858044602222E-02
  3.693898184364E-02 -8.083242931795E-02  3.693899044261E-02
  4.067593245612E-03 -3.744190825208E-02  4.067593444384E-03
 -3.166680240387E-02 -3.858043601631E-02  8.722395899327E-02
  3.858044364659E-02  3.166681004553E-02 -8.722396809927E-02
 -4.559088162492E-02  5.361244479501E-02  5.361244243969E-02
  4.559087200737E-02 -5.361245099099E-02 -5.361245254472E-02
 -8.083242680210E-02  3.693898019869E-02  3.693897546730E-02
 -3.744190875808E-02  4.067594110955E-03  4.067609843900E-03
 -3.858044826180E-02  8.722396725234E-02 -3.166680869997E-02
  3.166680697701E-02 -8.722395991623E-02  3.858044299106E-02
 -3.858044491640E-02 -3.166681064290E-02  8.722397440183E-02
  3.166681890564E-02  3.858044005220E-02 -8.722395918111E-02
 -1.000954615050E+01 -1.000954615183E+01 -1.000954615707E+01
  1.000954615840E+01  1.000954615041E+01  1.000954616415E+01
  5.124198198434E-02 -1.194737074911E-01 -1.194737134665E-01
  1.467281211852E-01 -9.457019454900E-02 -9.457020583127E-02
 -1.194737059067E-01  5.124197108468E-02 -1.194737192070E-01
 -9.457019645241E-02  1.467281148642E-01 -9.457018902221E-02
 -1.194737092337E-01 -1.194737047454E-01  5.124196357896E-02
 -9.457019186459E-02 -9.457018843855E-02  1.467281132123E-01
  1.085863007897E-09  4.556635385534E-09 -1.020947927933E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.822795072243E-10  1.585535060239E-10 -3.454786832968E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">10.0095461641                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.75688888936                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">10.0095461641                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.625347239448E-03 -7.612251162525E-04 -7.612251142563E-04
 -7.612251142398E-04 -2.625347246063E-03 -7.612251136966E-04
 -7.612251145599E-04 -7.612251140978E-04 -2.625347222094E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.389035857512E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.625347239448E-03 -7.612251162525E-04 -7.612251142563E-04
 -7.612251142398E-04 -2.625347246063E-03 -7.612251136966E-04
 -7.612251145599E-04 -7.612251140978E-04 -2.625347222094E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.389035857512E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00020073                               "
     y3="   -0.00020073                               "
     z3="   -0.00020073                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35770073                               "
     y3="    1.35770073                               "
     z3="    1.35770073                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00022416                               "
     y3="    2.71497565                               "
     z3="    2.71497565                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35798394                               "
     y3="    4.07227885                               "
     z3="    4.07227885                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71497565                               "
     y3="    0.00022416                               "
     z3="    2.71497565                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07227885                               "
     y3="    1.35798394                               "
     z3="    4.07227885                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71497565                               "
     y3="    2.71497565                               "
     z3="    0.00022416                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07227885                               "
     y3="    4.07227885                               "
     z3="    1.35798394                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43027080                               "
     y3="    0.00044638                               "
     z3="    0.00044638                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78722920                               "
     y3="    1.35705362                               "
     z3="    1.35705362                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42912155                               "
     y3="    2.71556618                               "
     z3="    2.71556618                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78719322                               "
     y3="    4.07321528                               "
     z3="    4.07321528                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14500437                               "
     y3="    0.00003281                               "
     z3="    2.71482411                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50267589                               "
     y3="    1.35746719                               "
     z3="    4.07249563                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14500437                               "
     y3="    2.71482411                               "
     z3="    0.00003281                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50267589                               "
     y3="    4.07249563                               "
     z3="    1.35746719                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00044638                               "
     y3="    5.43027080                               "
     z3="    0.00044638                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35705362                               "
     y3="    6.78722920                               "
     z3="    1.35705362                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00003281                               "
     y3="    8.14500437                               "
     z3="    2.71482411                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35746719                               "
     y3="    9.50267589                               "
     z3="    4.07249563                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71556618                               "
     y3="    5.42912155                               "
     z3="    2.71556618                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07321528                               "
     y3="    6.78719322                               "
     z3="    4.07321528                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71482411                               "
     y3="    8.14500437                               "
     z3="    0.00003281                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07249563                               "
     y3="    9.50267589                               "
     z3="    1.35746719                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00044638                               "
     y3="    0.00044638                               "
     z3="    5.43027080                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35705362                               "
     y3="    1.35705362                               "
     z3="    6.78722920                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00003281                               "
     y3="    2.71482411                               "
     z3="    8.14500437                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35746719                               "
     y3="    4.07249563                               "
     z3="    9.50267589                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71482411                               "
     y3="    0.00003281                               "
     z3="    8.14500437                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07249563                               "
     y3="    1.35746719                               "
     z3="    9.50267589                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71556618                               "
     y3="    2.71556618                               "
     z3="    5.42912155                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07321528                               "
     y3="    4.07321528                               "
     z3="    6.78719322                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43032097                               "
     y3="    5.43032097                               "
     z3="   -0.00027295                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78717903                               "
     y3="    6.78717903                               "
     z3="    1.35777295                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43052220                               "
     y3="    8.14481041                               "
     z3="    2.71476902                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78697780                               "
     y3="    9.50273098                               "
     z3="    4.07268959                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14481041                               "
     y3="    5.43052220                               "
     z3="    2.71476902                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50273098                               "
     y3="    6.78697780                               "
     z3="    4.07268959                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14522115                               "
     y3="    8.14522115                               "
     z3="   -0.00048394                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50252435                               "
     y3="    9.50252435                               "
     z3="    1.35727584                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43032097                               "
     y3="   -0.00027295                               "
     z3="    5.43032097                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78717903                               "
     y3="    1.35777295                               "
     z3="    6.78717903                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43052220                               "
     y3="    2.71476902                               "
     z3="    8.14481041                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78697780                               "
     y3="    4.07268959                               "
     z3="    9.50273098                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14522115                               "
     y3="   -0.00048394                               "
     z3="    8.14522115                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50252435                               "
     y3="    1.35727584                               "
     z3="    9.50252435                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14481041                               "
     y3="    2.71476902                               "
     z3="    5.43052220                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50273098                               "
     y3="    4.07268959                               "
     z3="    6.78697780                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00027295                               "
     y3="    5.43032097                               "
     z3="    5.43032097                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35777295                               "
     y3="    6.78717903                               "
     z3="    6.78717903                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00048394                               "
     y3="    8.14522115                               "
     z3="    8.14522115                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35727584                               "
     y3="    9.50252435                               "
     z3="    9.50252435                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71476902                               "
     y3="    5.43052220                               "
     z3="    8.14481041                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07268959                               "
     y3="    6.78697780                               "
     z3="    9.50273098                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71476902                               "
     y3="    8.14481041                               "
     z3="    5.43052220                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07268959                               "
     y3="    9.50273098                               "
     z3="    6.78697780                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.37007386                               "
     y3="    5.37007386                               "
     z3="    5.37007386                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.84742614                               "
     y3="    6.84742614                               "
     z3="    6.84742614                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43030678                               "
     y3="    8.14428472                               "
     z3="    8.14428472                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78837845                               "
     y3="    9.50193382                               "
     z3="    9.50193382                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14428472                               "
     y3="    5.43030678                               "
     z3="    8.14428472                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50193382                               "
     y3="    6.78837845                               "
     z3="    9.50193382                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14428472                               "
     y3="    8.14428472                               "
     z3="    5.43030678                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50193382                               "
     y3="    9.50193382                               "
     z3="    6.78837845                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30049
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6822.5810921                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3883858                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.6661409                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6825.7739398                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6825.8092429                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.4290729                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6720.7885156                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.7248094                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">24.0106924                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6794.0632202                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6794.1266093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1993132                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6834.2022161                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.5495431                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3087503                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7526874                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7873448                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.8084561                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7558108                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0110659                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0926479                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7546248                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7892821                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.8221224                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7551433                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0057933                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0413128                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7549000                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7895574                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.8231540                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7550374                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0037011                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0107649                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7549731                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7896304                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.8236224                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7549910                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014567                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008817                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7549828                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7896401                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.8236904                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7549838                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001149                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009106                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7549833                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.7896406                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.8235424                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.754983                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.789641                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2022.306147                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.823542                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.948805429189E-03 -4.948801090242E-03 -4.948806992665E-03
  4.948802213827E-03  4.948802472761E-03  4.948811605313E-03
  1.166344697824E-02  3.851271129499E-03  3.851269298899E-03
  4.662851180247E-02 -9.807941052101E-03 -9.807938710002E-03
  3.851272583798E-03  1.166345340630E-02  3.851264700166E-03
 -9.807947806150E-03  4.662851417696E-02 -9.807944794916E-03
  3.851261108164E-03  3.851268396416E-03  1.166345044798E-02
 -9.807937773323E-03 -9.807943363405E-03  4.662851426935E-02
  8.541877785603E-02  4.249054780479E-02  4.249055440952E-02
 -8.541877202471E-02 -4.249055530411E-02 -4.249055407940E-02
 -1.616142303452E-02  4.648754546125E-02  4.648755165629E-02
  4.047693739691E-02 -1.229856405276E-01 -1.229856356647E-01
  2.881110368989E-03  6.350489152730E-03 -2.438326167271E-02
  2.438327186647E-02 -6.350489100175E-03 -2.881107540461E-03
  2.881118327318E-03 -2.438327156887E-02  6.350487825407E-03
  2.438326947348E-02 -2.881104307737E-03 -6.350484383010E-03
  4.249055343683E-02  8.541877415875E-02  4.249055590271E-02
 -4.249055624573E-02 -8.541877965751E-02 -4.249056107597E-02
  6.350482519270E-03  2.881103184100E-03 -2.438326769224E-02
 -6.350484544837E-03  2.438327610349E-02 -2.881112692478E-03
  4.648753615429E-02 -1.616141762004E-02  4.648755277264E-02
 -1.229856335289E-01  4.047692616395E-02 -1.229856417158E-01
 -2.438326593143E-02  2.881108211537E-03  6.350490104763E-03
 -2.881111918162E-03  2.438326951386E-02 -6.350483818770E-03
  4.249055146925E-02  4.249055957221E-02  8.541878099339E-02
 -4.249055933182E-02 -4.249055341002E-02 -8.541877682245E-02
  6.350484733708E-03 -2.438327473015E-02  2.881102402592E-03
 -6.350498970761E-03 -2.881107938832E-03  2.438326610425E-02
 -2.438327932977E-02  6.350484081240E-03  2.881096595033E-03
 -2.881106083181E-03 -6.350487458664E-03  2.438327156932E-02
  4.648753443128E-02  4.648754360024E-02 -1.616142361170E-02
 -1.229856428810E-01 -1.229856431266E-01  4.047692300158E-02
  1.778558761002E-02  1.778558826322E-02 -1.958541626754E-02
 -1.778557844347E-02 -1.778558557016E-02  1.958542777236E-02
  7.016422172546E-02 -2.353657949261E-02 -1.386514315874E-02
 -7.016421102045E-02  1.386513134872E-02  2.353657881302E-02
 -2.353657004578E-02  7.016422168490E-02 -1.386512743170E-02
  1.386512202360E-02 -7.016422976347E-02  2.353657445878E-02
  9.807931947524E-03  9.807940487985E-03 -4.662851700757E-02
 -3.851270570325E-03 -3.851267848175E-03 -1.166344927995E-02
  1.778558849238E-02 -1.958541930482E-02  1.778557777183E-02
 -1.778557790694E-02  1.958541394893E-02 -1.778558585579E-02
  7.016422744862E-02 -1.386512725319E-02 -2.353656936699E-02
 -7.016421987715E-02  2.353657105308E-02  1.386513400343E-02
  9.807943448024E-03 -4.662851531311E-02  9.807948015981E-03
 -3.851268148554E-03 -1.166345027761E-02 -3.851270906673E-03
 -2.353657294308E-02 -1.386512635388E-02  7.016420979620E-02
  1.386513579306E-02  2.353657252642E-02 -7.016422324586E-02
 -1.958542080315E-02  1.778558273236E-02  1.778558093258E-02
  1.958540960059E-02 -1.778558840922E-02 -1.778558907853E-02
 -4.662851087002E-02  9.807942363366E-03  9.807939120505E-03
 -1.166344897272E-02 -3.851271689114E-03 -3.851261142575E-03
 -1.386513650996E-02  7.016422649843E-02 -2.353656846649E-02
  2.353656703525E-02 -7.016422234889E-02  1.386513249846E-02
 -1.386513543953E-02 -2.353658191619E-02  7.016422796958E-02
  2.353658033899E-02  1.386513228591E-02 -7.016421954102E-02
 -6.155724986385E+00 -6.155724985027E+00 -6.155724995487E+00
  6.155724991329E+00  6.155724985432E+00  6.155725003827E+00
 -4.047691480980E-02  1.229856348405E-01  1.229856337725E-01
  1.616142141115E-02 -4.648754605519E-02 -4.648755649156E-02
  1.229856404485E-01 -4.047692648735E-02  1.229856270257E-01
 -4.648754857761E-02  1.616141589687E-02 -4.648754466680E-02
  1.229856378514E-01  1.229856413450E-01 -4.047693723040E-02
 -4.648754211876E-02 -4.648754257737E-02  1.616141866131E-02
  1.474098694012E-09  2.934086299612E-09 -1.156384928840E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -7.578019574515E-09 -3.571147706340E-08 -1.895020948924E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">6.15572500383                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.08069106055                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">6.15572500383                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.483615578290E-03 -5.276355105844E-04 -5.276355069946E-04
 -5.276355078087E-04 -2.483615585592E-03 -5.276355082115E-04
 -5.276355075701E-04 -5.276355092176E-04 -2.483615562182E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.368033417403E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.483615578290E-03 -5.276355105844E-04 -5.276355069946E-04
 -5.276355078087E-04 -2.483615585592E-03 -5.276355082115E-04
 -5.276355075701E-04 -5.276355092176E-04 -2.483615562182E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.368033417403E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="3">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00026192                               "
     y3="   -0.00026192                               "
     z3="   -0.00026192                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35776192                               "
     y3="    1.35776192                               "
     z3="    1.35776192                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00031235                               "
     y3="    2.71498263                               "
     z3="    2.71498263                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35824374                               "
     y3="    4.07219735                               "
     z3="    4.07219735                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71498263                               "
     y3="    0.00031235                               "
     z3="    2.71498263                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07219735                               "
     y3="    1.35824374                               "
     z3="    4.07219735                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71498263                               "
     y3="    2.71498263                               "
     z3="    0.00031235                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07219735                               "
     y3="    4.07219735                               "
     z3="    1.35824374                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43060821                               "
     y3="    0.00068434                               "
     z3="    0.00068435                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78689179                               "
     y3="    1.35681565                               "
     z3="    1.35681565                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42887159                               "
     y3="    2.71584404                               "
     z3="    2.71584404                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78725520                               "
     y3="    4.07297815                               "
     z3="    4.07297815                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14501468                               "
     y3="    0.00006075                               "
     z3="    2.71470561                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50279439                               "
     y3="    1.35743925                               "
     z3="    4.07248532                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14501468                               "
     y3="    2.71470561                               "
     z3="    0.00006075                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50279439                               "
     y3="    4.07248532                               "
     z3="    1.35743925                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00068435                               "
     y3="    5.43060821                               "
     z3="    0.00068435                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35681565                               "
     y3="    6.78689179                               "
     z3="    1.35681565                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00006075                               "
     y3="    8.14501468                               "
     z3="    2.71470561                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35743925                               "
     y3="    9.50279439                               "
     z3="    4.07248532                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71584404                               "
     y3="    5.42887159                               "
     z3="    2.71584404                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07297815                               "
     y3="    6.78725520                               "
     z3="    4.07297815                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71470561                               "
     y3="    8.14501468                               "
     z3="    0.00006075                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07248532                               "
     y3="    9.50279439                               "
     z3="    1.35743925                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00068434                               "
     y3="    0.00068435                               "
     z3="    5.43060821                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35681565                               "
     y3="    1.35681565                               "
     z3="    6.78689179                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00006075                               "
     y3="    2.71470561                               "
     z3="    8.14501468                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35743925                               "
     y3="    4.07248532                               "
     z3="    9.50279439                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71470561                               "
     y3="    0.00006075                               "
     z3="    8.14501468                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07248532                               "
     y3="    1.35743925                               "
     z3="    9.50279439                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71584404                               "
     y3="    2.71584404                               "
     z3="    5.42887159                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07297815                               "
     y3="    4.07297815                               "
     z3="    6.78725520                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43045076                               "
     y3="    5.43045076                               "
     z3="   -0.00039775                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78704924                               "
     y3="    6.78704924                               "
     z3="    1.35789775                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43086679                               "
     y3="    8.14469158                               "
     z3="    2.71467218                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78663321                               "
     y3="    9.50282782                               "
     z3="    4.07280842                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14469158                               "
     y3="    5.43086679                               "
     z3="    2.71467218                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50282782                               "
     y3="    6.78663321                               "
     z3="    4.07280842                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14530265                               "
     y3="    8.14530265                               "
     z3="   -0.00074374                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50251737                               "
     y3="    9.50251737                               "
     z3="    1.35718765                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43045076                               "
     y3="   -0.00039775                               "
     z3="    5.43045076                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78704924                               "
     y3="    1.35789775                               "
     z3="    6.78704924                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43086679                               "
     y3="    2.71467218                               "
     z3="    8.14469158                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78663321                               "
     y3="    4.07280842                               "
     z3="    9.50282782                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14530265                               "
     y3="   -0.00074374                               "
     z3="    8.14530265                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50251737                               "
     y3="    1.35718765                               "
     z3="    9.50251737                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14469158                               "
     y3="    2.71467218                               "
     z3="    5.43086679                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50282782                               "
     y3="    4.07280842                               "
     z3="    6.78663321                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00039775                               "
     y3="    5.43045076                               "
     z3="    5.43045076                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35789775                               "
     y3="    6.78704924                               "
     z3="    6.78704924                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00074374                               "
     y3="    8.14530265                               "
     z3="    8.14530265                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35718765                               "
     y3="    9.50251737                               "
     z3="    9.50251737                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71467218                               "
     y3="    5.43086679                               "
     z3="    8.14469158                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07280842                               "
     y3="    6.78663321                               "
     z3="    9.50282782                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71467218                               "
     y3="    8.14469158                               "
     z3="    5.43086679                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07280842                               "
     y3="    9.50282782                               "
     z3="    6.78663321                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.33666650                               "
     y3="    5.33666650                               "
     z3="    5.33666650                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.88083350                               "
     y3="    6.88083350                               "
     z3="    6.88083350                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43024480                               "
     y3="    8.14452185                               "
     z3="    8.14452185                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78862841                               "
     y3="    9.50165596                               "
     z3="    9.50165596                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14452185                               "
     y3="    5.43024480                               "
     z3="    8.14452185                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50165596                               "
     y3="    6.78862841                               "
     z3="    9.50165596                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14452185                               "
     y3="    8.14452185                               "
     z3="    5.43024480                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50165596                               "
     y3="    9.50165596                               "
     z3="    6.78862841                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30049
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.5422573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1394538                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.4267190                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.5383509                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.5730082                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.7546214                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6818.8424392                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1992987                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.0751768                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6825.7132889                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6825.7479463                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.8280652                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.5860049                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1401917                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0915221                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8161978                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8508552                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.9806886                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8173304                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0029381                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0265322                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8170573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8517146                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.9683317                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8171128                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013866                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0177307                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8170864                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8517437                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.9679178                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8171149                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0016937                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0024529                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8171019                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8517593                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.9679246                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8171033                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002682                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007373                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8171027                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.8517600                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.9678436                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.817103                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.851760                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2021.626271                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.967844                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  2.432403235603E-03  2.432408238365E-03  2.432400716061E-03
 -2.432401635026E-03 -2.432404755581E-03 -2.432396058502E-03
  5.252880686779E-03  5.860566423525E-03  5.860565230710E-03
  3.529263605675E-02 -5.455541889665E-04 -5.455520322830E-04
  5.860573626554E-03  5.252892833622E-03  5.860552625576E-03
 -5.455600932935E-04  3.529264290687E-02 -5.455562055138E-04
  5.860556131065E-03  5.860564769102E-03  5.252888653825E-03
 -5.455516038612E-04 -5.455514530700E-04  3.529264611963E-02
  9.890676037065E-02  3.000691506288E-02  3.000693086855E-02
 -9.890675194524E-02 -3.000692724269E-02 -3.000692589191E-02
  3.519258340629E-02  2.086113732994E-02  2.086114406117E-02
  1.190310723413E-01 -2.539089212842E-01 -2.539089172242E-01
  2.652976621530E-03  6.847748696251E-03 -2.263685227753E-02
  2.263686780991E-02 -6.847751144494E-03 -2.652976508090E-03
  2.652991452938E-03 -2.263686296426E-02  6.847749762309E-03
  2.263686505561E-02 -2.652974953594E-03 -6.847746128560E-03
  3.000692163291E-02  9.890675552753E-02  3.000692999668E-02
 -3.000692450201E-02 -9.890676133457E-02 -3.000693550749E-02
  6.847738754028E-03  2.652976095397E-03 -2.263685445947E-02
 -6.847742872959E-03  2.263686289538E-02 -2.652982617609E-03
  2.086112752977E-02  3.519257856037E-02  2.086113919217E-02
 -2.539089138488E-01  1.190310690863E-01 -2.539089263469E-01
 -2.263686340722E-02  2.652982302399E-03  6.847750017380E-03
 -2.652979970625E-03  2.263686312603E-02 -6.847740511065E-03
  3.000691984534E-02  3.000693219586E-02  9.890676223188E-02
 -3.000693173091E-02 -3.000692006758E-02 -9.890675815918E-02
  6.847743504742E-03 -2.263686596029E-02  2.652971504308E-03
 -6.847756772589E-03 -2.652981692531E-03  2.263685260513E-02
 -2.263686435350E-02  6.847747523214E-03  2.652968299303E-03
 -2.652979997818E-03 -6.847746938899E-03  2.263685740963E-02
  2.086112906976E-02  2.086113512174E-02  3.519257532034E-02
 -2.539089258600E-01 -2.539089247391E-01  1.190310658540E-01
  5.540295812066E-03  5.540295181133E-03 -6.869987373874E-03
 -5.540294335332E-03 -5.540299108093E-03  6.869998999592E-03
  6.404129044512E-02 -2.268405466497E-02 -4.792356881357E-03
 -6.404129942056E-02  4.792358563232E-03  2.268405763040E-02
 -2.268406119555E-02  6.404129887518E-02 -4.792363157237E-03
  4.792352417312E-03 -6.404129164425E-02  2.268406343210E-02
  5.455484024419E-04  5.455564623324E-04 -3.529264187741E-02
 -5.860571439098E-03 -5.860560737558E-03 -5.252886129384E-03
  5.540303231836E-03 -6.869991383805E-03  5.540285575073E-03
 -5.540284970987E-03  6.869987929738E-03 -5.540301216569E-03
  6.404128344151E-02 -4.792354559998E-03 -2.268405842795E-02
 -6.404128984346E-02  2.268405981086E-02  4.792366996783E-03
  5.455568627360E-04 -3.529264282580E-02  5.455622184757E-04
 -5.860565057443E-03 -5.252885771950E-03 -5.860566017451E-03
 -2.268405494333E-02 -4.792357582988E-03  6.404129638645E-02
  4.792353075040E-03  2.268406182075E-02 -6.404128638459E-02
 -6.869988410029E-03  5.540296233960E-03  5.540297047857E-03
  6.869980454007E-03 -5.540300193748E-03 -5.540300807511E-03
 -3.529264126289E-02  5.455542229770E-04  5.455519859284E-04
 -5.252887749299E-03 -5.860569699786E-03 -5.860548291126E-03
 -4.792360251225E-03  6.404128185556E-02 -2.268405767674E-02
  2.268405614538E-02 -6.404128977832E-02  4.792363851457E-03
 -4.792356606916E-03 -2.268405718644E-02  6.404128805725E-02
  2.268405690469E-02  4.792360949472E-03 -6.404129382375E-02
 -4.412825255151E+00 -4.412825256605E+00 -4.412825269688E+00
  4.412825267414E+00  4.412825257007E+00  4.412825273665E+00
 -1.190310531800E-01  2.539089215364E-01  2.539089183599E-01
 -3.519257695312E-02 -2.086113998952E-02 -2.086114885922E-02
  2.539089304510E-01 -1.190310646522E-01  2.539089083636E-01
 -2.086113875888E-02 -3.519258758447E-02 -2.086113464833E-02
  2.539089221581E-01  2.539089250460E-01 -1.190310737949E-01
 -2.086114029076E-02 -2.086113588068E-02 -3.519258266805E-02
 -1.564810579865E-09  1.064373126827E-09 -1.556164667034E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.563145428007E-08  6.684488554748E-09  3.830400904566E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.41282527367                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.777405829243                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.41282527367                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.405634157572E-03 -4.011036125753E-04 -4.011036109249E-04
 -4.011036110279E-04 -2.405634164115E-03 -4.011036090484E-04
 -4.011036112291E-04 -4.011036095531E-04 -2.405634143258E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.356477776942E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.427932611866E-03 -4.233820838819E-04 -4.233820822664E-04
 -4.233820823345E-04 -2.427932618390E-03 -4.233820803804E-04
 -4.233820825706E-04 -4.233820808851E-04 -2.427932597603E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.359782063008E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="4">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00030787                               "
     y3="   -0.00030787                               "
     z3="   -0.00030787                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35780787                               "
     y3="    1.35780787                               "
     z3="    1.35780787                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00041140                               "
     y3="    2.71501088                               "
     z3="    2.71501088                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35860982                               "
     y3="    4.07212195                               "
     z3="    4.07212195                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71501088                               "
     y3="    0.00041140                               "
     z3="    2.71501088                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07212195                               "
     y3="    1.35860982                               "
     z3="    4.07212195                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71501088                               "
     y3="    2.71501088                               "
     z3="    0.00041140                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07212195                               "
     y3="    4.07212195                               "
     z3="    1.35860982                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43128249                               "
     y3="    0.00101095                               "
     z3="    0.00101095                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78621751                               "
     y3="    1.35648905                               "
     z3="    1.35648905                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42877850                               "
     y3="    2.71617228                               "
     z3="    2.71617228                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78775702                               "
     y3="    4.07181329                               "
     z3="    4.07181329                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14503390                               "
     y3="    0.00011155                               "
     z3="    2.71451414                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50298586                               "
     y3="    1.35738845                               "
     z3="    4.07246610                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14503390                               "
     y3="    2.71451414                               "
     z3="    0.00011155                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50298586                               "
     y3="    4.07246610                               "
     z3="    1.35738845                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00101095                               "
     y3="    5.43128249                               "
     z3="    0.00101095                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35648905                               "
     y3="    6.78621751                               "
     z3="    1.35648905                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00011155                               "
     y3="    8.14503390                               "
     z3="    2.71451414                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35738845                               "
     y3="    9.50298586                               "
     z3="    4.07246610                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71617228                               "
     y3="    5.42877850                               "
     z3="    2.71617228                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07181329                               "
     y3="    6.78775702                               "
     z3="    4.07181329                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71451414                               "
     y3="    8.14503390                               "
     z3="    0.00011155                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07246610                               "
     y3="    9.50298586                               "
     z3="    1.35738845                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00101095                               "
     y3="    0.00101095                               "
     z3="    5.43128249                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35648905                               "
     y3="    1.35648905                               "
     z3="    6.78621751                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00011155                               "
     y3="    2.71451414                               "
     z3="    8.14503390                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35738845                               "
     y3="    4.07246610                               "
     z3="    9.50298586                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71451414                               "
     y3="    0.00011155                               "
     z3="    8.14503390                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07246610                               "
     y3="    1.35738845                               "
     z3="    9.50298586                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71617228                               "
     y3="    2.71617228                               "
     z3="    5.42877850                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07181329                               "
     y3="    4.07181329                               "
     z3="    6.78775702                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43058832                               "
     y3="    5.43058832                               "
     z3="   -0.00053582                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78691168                               "
     y3="    6.78691168                               "
     z3="    1.35803582                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43141690                               "
     y3="    8.14449962                               "
     z3="    2.71456706                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78608310                               "
     y3="    9.50293294                               "
     z3="    4.07300038                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14449962                               "
     y3="    5.43141690                               "
     z3="    2.71456706                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50293294                               "
     y3="    6.78608310                               "
     z3="    4.07300038                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14537805                               "
     y3="    8.14537805                               "
     z3="   -0.00110982                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50248912                               "
     y3="    9.50248912                               "
     z3="    1.35708860                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43058832                               "
     y3="   -0.00053582                               "
     z3="    5.43058832                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78691168                               "
     y3="    1.35803582                               "
     z3="    6.78691168                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43141690                               "
     y3="    2.71456706                               "
     z3="    8.14449962                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78608310                               "
     y3="    4.07300038                               "
     z3="    9.50293294                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14537805                               "
     y3="   -0.00110982                               "
     z3="    8.14537805                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50248912                               "
     y3="    1.35708860                               "
     z3="    9.50248912                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14449962                               "
     y3="    2.71456706                               "
     z3="    5.43141690                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50293294                               "
     y3="    4.07300038                               "
     z3="    6.78608310                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00053582                               "
     y3="    5.43058832                               "
     z3="    5.43058832                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35803582                               "
     y3="    6.78691168                               "
     z3="    6.78691168                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00110982                               "
     y3="    8.14537805                               "
     z3="    8.14537805                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35708860                               "
     y3="    9.50248912                               "
     z3="    9.50248912                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71456706                               "
     y3="    5.43141690                               "
     z3="    8.14449962                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07300038                               "
     y3="    6.78608310                               "
     z3="    9.50293294                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71456706                               "
     y3="    8.14449962                               "
     z3="    5.43141690                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07300038                               "
     y3="    9.50293294                               "
     z3="    6.78608310                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.29006413                               "
     y3="    5.29006413                               "
     z3="    5.29006413                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.92743587                               "
     y3="    6.92743587                               "
     z3="    6.92743587                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42974298                               "
     y3="    8.14568671                               "
     z3="    8.14568671                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78872150                               "
     y3="    9.50132772                               "
     z3="    9.50132772                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14568671                               "
     y3="    5.42974298                               "
     z3="    8.14568671                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50132772                               "
     y3="    6.78872150                               "
     z3="    9.50132772                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14568671                               "
     y3="    8.14568671                               "
     z3="    5.42974298                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50132772                               "
     y3="    9.50132772                               "
     z3="    6.78872150                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.7929010                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1260807                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.1162274                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.5796735                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.6143309                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.9274462                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6821.5808218                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1523749                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.0959423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.2536025                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6827.2882599                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.9219013                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4408798                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1092321                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0500656                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8163178                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8509752                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.1499942                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8167930                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014718                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0191346                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8166698                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8513272                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.1420282                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8167125                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009252                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0109466                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8166919                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8513493                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.1418671                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8167137                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010913                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8167037                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8513610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.1416865                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8167048                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001837                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004808                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8167043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.8513616                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.1415037                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.816704                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.851362                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2020.901901                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.141504                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  8.334022444349E-03  8.334031473239E-03  8.334023243247E-03
 -8.334030055211E-03 -8.334024819333E-03 -8.334016149146E-03
  1.013839963975E-03  7.695398611245E-03  7.695391950603E-03
  2.609362761675E-02  8.723476228531E-03  8.723476105750E-03
  7.695402522949E-03  1.013845786328E-03  7.695387696488E-03
  8.723467076246E-03  2.609362827599E-02  8.723469050637E-03
  7.695396375381E-03  7.695394848062E-03  1.013842215920E-03
  8.723468996310E-03  8.723472545516E-03  2.609363276329E-02
  1.107806406543E-01  1.739247691551E-02  1.739248166726E-02
 -1.107806344682E-01 -1.739247932478E-02 -1.739248225345E-02
  8.608202373356E-02 -1.450533019606E-02 -1.450531704807E-02
  2.392230165684E-01 -4.138812578705E-01 -4.138812561601E-01
  1.504615302425E-04  8.105852848220E-03 -2.105471309791E-02
  2.105471788406E-02 -8.105862478678E-03 -1.504530702923E-04
  1.504625267206E-04 -2.105470832738E-02  8.105857615093E-03
  2.105471677971E-02 -1.504571825247E-04 -8.105856707009E-03
  1.739247763258E-02  1.107806369769E-01  1.739248370938E-02
 -1.739248609625E-02 -1.107806383336E-01 -1.739248923289E-02
  8.105866454856E-03  1.504510013478E-04 -2.105471737582E-02
 -8.105861187301E-03  2.105471576172E-02 -1.504485394347E-04
 -1.450534143167E-02  8.608201736722E-02 -1.450532334807E-02
 -4.138812472977E-01  2.392229978251E-01 -4.138812506511E-01
 -2.105471866643E-02  1.504598403784E-04  8.105859885898E-03
 -1.504641431705E-04  2.105472135818E-02 -8.105847817067E-03
  1.739248224144E-02  1.739248098649E-02  1.107806400816E-01
 -1.739248742176E-02 -1.739247909935E-02 -1.107806439338E-01
  8.105859018167E-03 -2.105472236889E-02  1.504555218203E-04
 -8.105874070431E-03 -1.504620799170E-04  2.105471924999E-02
 -2.105473042781E-02  8.105864002269E-03  1.504530737196E-04
 -1.504597368374E-04 -8.105863872600E-03  2.105472078237E-02
 -1.450534662377E-02 -1.450533592391E-02  8.608202102816E-02
 -4.138812551749E-01 -4.138812608488E-01  2.392229877519E-01
 -6.326185092494E-03 -6.326183724784E-03  8.703330207636E-03
  6.326193569754E-03  6.326192327628E-03 -8.703320155576E-03
  5.815500120781E-02 -2.302713516433E-02  2.456962349076E-03
 -5.815498593297E-02 -2.456972347487E-03  2.302713037910E-02
 -2.302713950833E-02  5.815498819021E-02  2.456967235141E-03
 -2.456974174021E-03 -5.815499412901E-02  2.302714391749E-02
 -8.723482652498E-03 -8.723474273097E-03 -2.609363358512E-02
 -7.695402419671E-03 -7.695384406917E-03 -1.013838085348E-03
 -6.326186457923E-03  8.703326073586E-03 -6.326194187183E-03
  6.326193477876E-03 -8.703330078261E-03  6.326186871653E-03
  5.815499373824E-02  2.456968729623E-03 -2.302713335000E-02
 -5.815498770408E-02  2.302712413793E-02 -2.456961537271E-03
 -8.723473111072E-03 -2.609363300344E-02 -8.723466325012E-03
 -7.695396765979E-03 -1.013838618929E-03 -7.695396707268E-03
 -2.302713132422E-02  2.456976382294E-03  5.815498238393E-02
 -2.456968747137E-03  2.302712624354E-02 -5.815500196207E-02
  8.703328299440E-03 -6.326186708569E-03 -6.326188880652E-03
 -8.703335755497E-03  6.326183270129E-03  6.326181374967E-03
 -2.609363041346E-02 -8.723471210426E-03 -8.723472756901E-03
 -1.013840926578E-03 -7.695395060820E-03 -7.695388397293E-03
  2.456964082574E-03  5.815500087640E-02 -2.302713603546E-02
  2.302713228744E-02 -5.815498592657E-02 -2.456964667613E-03
  2.456961745319E-03 -2.302713206806E-02  5.815499506756E-02
  2.302713781718E-02 -2.456972901851E-03 -5.815499140996E-02
 -2.655038132832E+00 -2.655038132654E+00 -2.655038146241E+00
  2.655038145914E+00  2.655038131109E+00  2.655038143323E+00
 -2.392229914790E-01  4.138812525018E-01  4.138812468167E-01
 -8.608201946600E-02  1.450532721181E-02  1.450532039060E-02
  4.138812525132E-01 -2.392229950275E-01  4.138812417234E-01
  1.450532964839E-02 -8.608202740256E-02  1.450533421965E-02
  4.138812528465E-01  4.138812571264E-01 -2.392230071107E-01
  1.450533085320E-02  1.450533581178E-02 -8.608202806746E-02
 -2.658026833286E-10  2.053427575867E-09 -1.512801330978E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.380872922467E-08 -1.273464238638E-08 -1.534466441561E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.65503814624                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.479736826455                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.65503814624                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345060701684E-03 -2.751041057763E-04 -2.751041025656E-04
 -2.751041046423E-04 -2.345060707734E-03 -2.751041048668E-04
 -2.751041031946E-04 -2.751041052105E-04 -2.345060686115E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347501727504E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.406055739095E-03 -3.360055305734E-04 -3.360055274934E-04
 -3.360055294394E-04 -2.406055745074E-03 -3.360055297577E-04
 -3.360055281224E-04 -3.360055301014E-04 -2.406055723719E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.356540248723E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="5">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00031008                               "
     y3="   -0.00031008                               "
     z3="   -0.00031008                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35781008                               "
     y3="    1.35781008                               "
     z3="    1.35781008                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00050531                               "
     y3="    2.71507245                               "
     z3="    2.71507245                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35906183                               "
     y3="    4.07209506                               "
     z3="    4.07209506                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71507245                               "
     y3="    0.00050531                               "
     z3="    2.71507245                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07209506                               "
     y3="    1.35906183                               "
     z3="    4.07209506                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71507245                               "
     y3="    2.71507245                               "
     z3="    0.00050531                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07209506                               "
     y3="    4.07209506                               "
     z3="    1.35906183                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43240963                               "
     y3="    0.00138659                               "
     z3="    0.00138659                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78509037                               "
     y3="    1.35611341                               "
     z3="    1.35611341                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42909901                               "
     y3="    2.71639957                               "
     z3="    2.71639957                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78933217                               "
     y3="    4.06882113                               "
     z3="    4.06882113                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14505190                               "
     y3="    0.00019535                               "
     z3="    2.71424293                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50325707                               "
     y3="    1.35730465                               "
     z3="    4.07244810                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14505190                               "
     y3="    2.71424293                               "
     z3="    0.00019535                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50325707                               "
     y3="    4.07244810                               "
     z3="    1.35730465                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00138659                               "
     y3="    5.43240963                               "
     z3="    0.00138659                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35611341                               "
     y3="    6.78509037                               "
     z3="    1.35611341                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00019535                               "
     y3="    8.14505190                               "
     z3="    2.71424293                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35730465                               "
     y3="    9.50325707                               "
     z3="    4.07244810                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71639957                               "
     y3="    5.42909901                               "
     z3="    2.71639957                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.06882113                               "
     y3="    6.78933217                               "
     z3="    4.06882113                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71424293                               "
     y3="    8.14505190                               "
     z3="    0.00019535                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07244810                               "
     y3="    9.50325707                               "
     z3="    1.35730465                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00138659                               "
     y3="    0.00138659                               "
     z3="    5.43240963                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35611341                               "
     y3="    1.35611341                               "
     z3="    6.78509037                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00019535                               "
     y3="    2.71424293                               "
     z3="    8.14505190                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35730465                               "
     y3="    4.07244810                               "
     z3="    9.50325707                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71424293                               "
     y3="    0.00019535                               "
     z3="    8.14505190                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07244810                               "
     y3="    1.35730465                               "
     z3="    9.50325707                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71639957                               "
     y3="    2.71639957                               "
     z3="    5.42909901                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.06882113                               "
     y3="    4.06882113                               "
     z3="    6.78933217                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43068242                               "
     y3="    5.43068242                               "
     z3="   -0.00061921                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78681758                               "
     y3="    6.78681758                               "
     z3="    1.35811921                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43218513                               "
     y3="    8.14421872                               "
     z3="    2.71448399                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78531487                               "
     y3="    9.50301601                               "
     z3="    4.07328128                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14421872                               "
     y3="    5.43218513                               "
     z3="    2.71448399                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50301601                               "
     y3="    6.78531487                               "
     z3="    4.07328128                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14540494                               "
     y3="    8.14540494                               "
     z3="   -0.00156183                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50242755                               "
     y3="    9.50242755                               "
     z3="    1.35699469                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43068242                               "
     y3="   -0.00061921                               "
     z3="    5.43068242                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78681758                               "
     y3="    1.35811921                               "
     z3="    6.78681758                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43218513                               "
     y3="    2.71448399                               "
     z3="    8.14421872                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78531487                               "
     y3="    4.07328128                               "
     z3="    9.50301601                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14540494                               "
     y3="   -0.00156183                               "
     z3="    8.14540494                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50242755                               "
     y3="    1.35699469                               "
     z3="    9.50242755                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14421872                               "
     y3="    2.71448399                               "
     z3="    5.43218513                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50301601                               "
     y3="    4.07328128                               "
     z3="    6.78531487                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00061921                               "
     y3="    5.43068242                               "
     z3="    5.43068242                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35811921                               "
     y3="    6.78681758                               "
     z3="    6.78681758                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00156183                               "
     y3="    8.14540494                               "
     z3="    8.14540494                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35699469                               "
     y3="    9.50242755                               "
     z3="    9.50242755                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71448399                               "
     y3="    5.43218513                               "
     z3="    8.14421872                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07328128                               "
     y3="    6.78531487                               "
     z3="    9.50301601                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71448399                               "
     y3="    8.14421872                               "
     z3="    5.43218513                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07328128                               "
     y3="    9.50301601                               "
     z3="    6.78531487                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.23565263                               "
     y3="    5.23565263                               "
     z3="    5.23565263                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.98184737                               "
     y3="    6.98184737                               "
     z3="    6.98184738                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42816783                               "
     y3="    8.14867887                               "
     z3="    8.14867887                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78840099                               "
     y3="    9.50110043                               "
     z3="    9.50110043                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14867887                               "
     y3="    5.42816783                               "
     z3="    8.14867887                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50110043                               "
     y3="    6.78840099                               "
     z3="    9.50110043                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14867887                               "
     y3="    8.14867887                               "
     z3="    5.42816783                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50110043                               "
     y3="    9.50110043                               "
     z3="    6.78840099                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8841397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0744826                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8686812                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.3866318                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4212891                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2007097                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.2579047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0599945                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.8102024                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.7652160                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6829.7998734                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.6571445                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6055093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0446733                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0235162                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4474422                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4820995                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3056763                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4475213                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003402                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0069990                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4474863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4821436                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3037300                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4475231                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003941                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010784                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4475063                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4821636                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3028367                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4475086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000898                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004439                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4475075                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4821648                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3024979                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.447507                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.482165                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2020.268633                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.302498                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
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 -1.123333546148E-02 -1.123333268033E-02 -1.123332769494E-02
 -1.894609146434E-04  8.976852345294E-03  8.976872141071E-03
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  8.976856660787E-03 -1.894696254738E-04  8.976871010030E-03
  1.636723759876E-02  2.381136698088E-02  1.636723421206E-02
  8.976861810256E-03  8.976852743731E-03 -1.894633777452E-04
  1.636724494863E-02  1.636724279192E-02  2.381136933615E-02
  1.165772401625E-01  1.017393721723E-02  1.017394203543E-02
 -1.165772430876E-01 -1.017393842190E-02 -1.017394374143E-02
  1.228825404334E-01 -5.989654239407E-02 -5.989653457168E-02
  3.661740549277E-01 -5.438164554380E-01 -5.438164576323E-01
 -6.748116095740E-03  1.054006335310E-02 -2.016879413569E-02
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 -6.748098992087E-03 -2.016881345776E-02  1.054006107314E-02
  2.016880539616E-02  6.748115176250E-03 -1.054006967116E-02
  1.017393942227E-02  1.165772382541E-01  1.017394649054E-02
 -1.017394425111E-02 -1.165772471404E-01 -1.017395132606E-02
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 -5.438164577425E-01  3.661740506317E-01 -5.438164640299E-01
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  1.017394730890E-02  1.017395182722E-02  1.165772444434E-01
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 -2.016882961450E-02  1.054006605058E-02 -6.748117051870E-03
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 -5.989655374886E-02 -5.989654031950E-02  1.228825455348E-01
 -5.438164595603E-01 -5.438164624484E-01  3.661740564462E-01
 -1.509239588819E-02 -1.509239438702E-02  2.406437999919E-02
  1.509239794562E-02  1.509240675945E-02 -2.406438317842E-02
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 -5.607194210370E-02 -2.463340344660E-03  2.191644164710E-02
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 -1.636726088465E-02 -1.636723717889E-02 -2.381136696664E-02
 -8.976849926693E-03 -8.976870950174E-03  1.894540279788E-04
 -1.509240290351E-02  2.406436789608E-02 -1.509239501398E-02
  1.509240217419E-02 -2.406436776521E-02  1.509239668464E-02
  5.607195479793E-02  2.463340642795E-03 -2.191645395777E-02
 -5.607192785128E-02  2.191645593602E-02 -2.463324177041E-03
 -1.636724094577E-02 -2.381137499787E-02 -1.636722332779E-02
 -8.976871374329E-03  1.894615835661E-04 -8.976854112363E-03
 -2.191643575768E-02  2.463347344222E-03  5.607194484433E-02
 -2.463342159106E-03  2.191644545780E-02 -5.607194936021E-02
  2.406436338825E-02 -1.509239865280E-02 -1.509239820823E-02
 -2.406438028111E-02  1.509239828403E-02  1.509239540317E-02
 -2.381136915217E-02 -1.636723608067E-02 -1.636724063369E-02
  1.894703969820E-04 -8.976851263260E-03 -8.976866553185E-03
  2.463308083508E-03  5.607193582363E-02 -2.191645931608E-02
  2.191646445628E-02 -5.607192694586E-02 -2.463315365238E-03
  2.463325953392E-03 -2.191646067772E-02  5.607194441350E-02
  2.191646955756E-02 -2.463321991105E-03 -5.607193160472E-02
 -1.152557788370E+00 -1.152557784957E+00 -1.152557829521E+00
  1.152557804177E+00  1.152557770548E+00  1.152557823517E+00
 -3.661740479175E-01  5.438164624472E-01  5.438164570839E-01
 -1.228825349107E-01  5.989653720384E-02  5.989653735761E-02
  5.438164622516E-01 -3.661740494876E-01  5.438164545995E-01
  5.989653276645E-02 -1.228825446511E-01  5.989654045368E-02
  5.438164643622E-01  5.438164625594E-01 -3.661740569862E-01
  5.989653875070E-02  5.989653715192E-02 -1.228825454656E-01
  2.723677150515E-09  7.433485382217E-09  6.872156767998E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.750733310219E-08  1.280560818336E-08  4.987982958142E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.15255782952                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.254245836983                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.15255782952                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.324682314862E-03 -1.601458070496E-04 -1.601458104230E-04
 -1.601458047657E-04 -2.324682319778E-03 -1.601458100471E-04
 -1.601458105521E-04 -1.601458111032E-04 -2.324682303600E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344481965900E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.422101657593E-03 -2.569883885148E-04 -2.569883921465E-04
 -2.569883862310E-04 -2.422101662320E-03 -2.569883916754E-04
 -2.569883922756E-04 -2.569883927315E-04 -2.422101646662E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.358918005841E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="6">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00023636                               "
     y3="   -0.00023636                               "
     z3="   -0.00023636                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35773636                               "
     y3="    1.35773636                               "
     z3="    1.35773636                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00058855                               "
     y3="    2.71518836                               "
     z3="    2.71518836                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35962913                               "
     y3="    4.07218118                               "
     z3="    4.07218118                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71518836                               "
     y3="    0.00058855                               "
     z3="    2.71518836                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07218118                               "
     y3="    1.35962913                               "
     z3="    4.07218118                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71518836                               "
     y3="    2.71518836                               "
     z3="    0.00058855                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07218118                               "
     y3="    4.07218118                               "
     z3="    1.35962913                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43420979                               "
     y3="    0.00179323                               "
     z3="    0.00179323                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78329021                               "
     y3="    1.35570677                               "
     z3="    1.35570677                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43021569                               "
     y3="    2.71620043                               "
     z3="    2.71620043                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79321783                               "
     y3="    4.06246284                               "
     z3="    4.06246284                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14502262                               "
     y3="    0.00034180                               "
     z3="    2.71386291                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50363709                               "
     y3="    1.35715820                               "
     z3="    4.07247738                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14502262                               "
     y3="    2.71386291                               "
     z3="    0.00034180                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50363709                               "
     y3="    4.07247738                               "
     z3="    1.35715820                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00179323                               "
     y3="    5.43420979                               "
     z3="    0.00179323                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35570677                               "
     y3="    6.78329021                               "
     z3="    1.35570677                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00034180                               "
     y3="    8.14502262                               "
     z3="    2.71386291                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35715820                               "
     y3="    9.50363709                               "
     z3="    4.07247738                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71620043                               "
     y3="    5.43021569                               "
     z3="    2.71620043                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.06246284                               "
     y3="    6.79321782                               "
     z3="    4.06246284                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71386291                               "
     y3="    8.14502262                               "
     z3="    0.00034180                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07247738                               "
     y3="    9.50363709                               "
     z3="    1.35715820                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00179323                               "
     y3="    0.00179323                               "
     z3="    5.43420979                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35570677                               "
     y3="    1.35570677                               "
     z3="    6.78329021                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00034180                               "
     y3="    2.71386291                               "
     z3="    8.14502262                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35715820                               "
     y3="    4.07247738                               "
     z3="    9.50363709                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71386291                               "
     y3="    0.00034180                               "
     z3="    8.14502262                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07247738                               "
     y3="    1.35715820                               "
     z3="    9.50363709                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71620043                               "
     y3="    2.71620043                               "
     z3="    5.43021569                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.06246284                               "
     y3="    4.06246284                               "
     z3="    6.79321782                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43066539                               "
     y3="    5.43066539                               "
     z3="   -0.00053206                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78683461                               "
     y3="    6.78683461                               "
     z3="    1.35803206                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43325445                               "
     y3="    8.14381818                               "
     z3="    2.71442583                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78424555                               "
     y3="    9.50307417                               "
     z3="    4.07368182                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14381818                               "
     y3="    5.43325445                               "
     z3="    2.71442583                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50307417                               "
     y3="    6.78424555                               "
     z3="    4.07368182                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14531882                               "
     y3="    8.14531882                               "
     z3="   -0.00212913                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50231164                               "
     y3="    9.50231164                               "
     z3="    1.35691145                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43066539                               "
     y3="   -0.00053206                               "
     z3="    5.43066539                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78683461                               "
     y3="    1.35803206                               "
     z3="    6.78683461                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43325445                               "
     y3="    2.71442583                               "
     z3="    8.14381818                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78424555                               "
     y3="    4.07368182                               "
     z3="    9.50307417                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14531882                               "
     y3="   -0.00212913                               "
     z3="    8.14531882                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50231164                               "
     y3="    1.35691145                               "
     z3="    9.50231164                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14381818                               "
     y3="    2.71442583                               "
     z3="    5.43325445                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50307417                               "
     y3="    4.07368182                               "
     z3="    6.78424555                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00053206                               "
     y3="    5.43066539                               "
     z3="    5.43066539                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35803206                               "
     y3="    6.78683461                               "
     z3="    6.78683461                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00212913                               "
     y3="    8.14531882                               "
     z3="    8.14531882                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35691145                               "
     y3="    9.50231164                               "
     z3="    9.50231164                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71442583                               "
     y3="    5.43325445                               "
     z3="    8.14381818                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07368182                               "
     y3="    6.78424555                               "
     z3="    9.50307417                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71442583                               "
     y3="    8.14381818                               "
     z3="    5.43325445                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07368182                               "
     y3="    9.50307417                               "
     z3="    6.78424555                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17891400                               "
     y3="    5.17891400                               "
     z3="    5.17891400                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.03858600                               "
     y3="    7.03858600                               "
     z3="    7.03858600                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42428218                               "
     y3="    8.15503716                               "
     z3="    8.15503716                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78728431                               "
     y3="    9.50129957                               "
     z3="    9.50129957                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.15503716                               "
     y3="    5.42428218                               "
     z3="    8.15503716                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50129957                               "
     y3="    6.78728431                               "
     z3="    9.50129957                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.15503716                               "
     y3="    8.15503716                               "
     z3="    5.42428218                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50129957                               "
     y3="    9.50129957                               "
     z3="    6.78728431                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6831.0501296                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0506839                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5630810                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6790946                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7137519                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4976228                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.5963981                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0339652                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8410978                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6593553                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6940126                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3386453                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6960900                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0194840                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0742353                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6878685                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7225258                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4436103                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6880568                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0021770                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0200660                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6879806                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7226380                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4387566                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6880121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007684                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0109949                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6879977                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7226550                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4382891                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6880076                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005853                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008180                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6880031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7226605                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4373982                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.688003                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.722660                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.718968                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.437398                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.015822230431E-02  1.015822618419E-02  1.015821970454E-02
 -1.015822342980E-02 -1.015821696086E-02 -1.015821828618E-02
  8.577542867917E-04  9.726334071024E-03  9.726334235556E-03
  3.223371900863E-02  2.177406506845E-02  2.177406993684E-02
  9.726332765382E-03  8.577577044890E-04  9.726328897355E-03
  2.177406710415E-02  3.223371987564E-02  2.177406323527E-02
  9.726325643043E-03  9.726342007126E-03  8.577539324821E-04
  2.177405656864E-02  2.177406733273E-02  3.223372705394E-02
  1.016914414199E-01  7.460747710866E-03  7.460746317876E-03
 -1.016914227504E-01 -7.460753245593E-03 -7.460749205956E-03
  1.318303927853E-01 -1.185922230405E-01 -1.185922213281E-01
  4.305602047724E-01 -5.624262729861E-01 -5.624262719443E-01
 -2.089033709673E-02  1.481576451567E-02 -2.005554374014E-02
  2.005554478360E-02 -1.481575119763E-02  2.089031558841E-02
 -2.089033115113E-02 -2.005554874066E-02  1.481575751153E-02
  2.005554148350E-02  2.089033141307E-02 -1.481574234304E-02
  7.460759239637E-03  1.016914361666E-01  7.460752846542E-03
 -7.460770121509E-03 -1.016914421287E-01 -7.460768195794E-03
  1.481573676405E-02 -2.089033099624E-02 -2.005552943976E-02
 -1.481574138811E-02  2.005555022473E-02  2.089031425359E-02
 -1.185922228197E-01  1.318303909344E-01 -1.185922259861E-01
 -5.624262667335E-01  4.305601956859E-01 -5.624262857111E-01
 -2.005554063032E-02 -2.089032628960E-02  1.481575267410E-02
  2.089032830892E-02  2.005555097994E-02 -1.481574896831E-02
  7.460768013229E-03  7.460754647937E-03  1.016914459136E-01
 -7.460754611106E-03 -7.460763403274E-03 -1.016914490957E-01
  1.481574219712E-02 -2.005554917658E-02 -2.089033060921E-02
 -1.481574912498E-02  2.089032385183E-02  2.005554507564E-02
 -2.005553704752E-02  1.481574159141E-02 -2.089032948360E-02
  2.089031575528E-02 -1.481575131935E-02  2.005554273656E-02
 -1.185922323029E-01 -1.185922371507E-01  1.318303913863E-01
 -5.624262910282E-01 -5.624262782090E-01  4.305601884842E-01
 -1.917594362771E-02 -1.917594205390E-02  3.674612183136E-02
  1.917595209768E-02  1.917594460746E-02 -3.674609418243E-02
  5.097834416803E-02 -9.655151000723E-03 -1.233638068516E-02
 -5.097833438892E-02  1.233637746823E-02  9.655151625318E-03
 -9.655154212404E-03  5.097833174160E-02 -1.233638580934E-02
  1.233638260333E-02 -5.097833954077E-02  9.655154201309E-03
 -2.177406316066E-02 -2.177406355313E-02 -3.223372909597E-02
 -9.726341020887E-03 -9.726336917340E-03 -8.577588103465E-04
 -1.917594731071E-02  3.674611346482E-02 -1.917594610016E-02
  1.917594311486E-02 -3.674611027389E-02  1.917594120803E-02
  5.097834012865E-02 -1.233638310776E-02 -9.655156600326E-03
 -5.097830063742E-02  9.655157480276E-03  1.233638466286E-02
 -2.177406414593E-02 -3.223372416964E-02 -2.177405887591E-02
 -9.726336868626E-03 -8.577581513384E-04 -9.726334443250E-03
 -9.655152130071E-03 -1.233638010484E-02  5.097833485253E-02
  1.233638413249E-02  9.655159685401E-03 -5.097833990813E-02
  3.674610216042E-02 -1.917595064455E-02 -1.917595356147E-02
 -3.674611942820E-02  1.917594466543E-02  1.917594399637E-02
 -3.223372614608E-02 -2.177406397499E-02 -2.177406432711E-02
 -8.577595616715E-04 -9.726338673007E-03 -9.726328597662E-03
 -1.233638698050E-02  5.097833235438E-02 -9.655154179607E-03
  9.655152963263E-03 -5.097832277388E-02  1.233637640928E-02
 -1.233637364256E-02 -9.655155405351E-03  5.097835052855E-02
  9.655154085743E-03  1.233638031485E-02 -5.097833105763E-02
  2.665249000253E-02  2.665249699969E-02  2.665248262302E-02
 -2.665249825561E-02 -2.665250475683E-02 -2.665249905208E-02
 -4.305601893205E-01  5.624262691521E-01  5.624262783825E-01
 -1.318303920745E-01  1.185922384003E-01  1.185922246623E-01
  5.624262750168E-01 -4.305602070112E-01  5.624262761258E-01
  1.185922309916E-01 -1.318303865388E-01  1.185922268250E-01
  5.624262669136E-01  5.624262795160E-01 -4.305601865032E-01
  1.185922337312E-01  1.185922323743E-01 -1.318303853706E-01
  4.609458334620E-09  1.960382670157E-08  6.477203557547E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  6.774901904913E-09  1.429796990509E-08  2.698072853230E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.562426291028                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.165191708873                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.562426291028                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.315663043173E-03 -6.291146960908E-05 -6.291147097695E-05
 -6.291146709489E-05 -2.315663051226E-03 -6.291147295002E-05
 -6.291147325618E-05 -6.291147425151E-05 -2.315663028051E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343145449289E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.433877782086E-03 -1.778868395627E-04 -1.778868417272E-04
 -1.778868370485E-04 -2.433877789513E-03 -1.778868433851E-04
 -1.778868440064E-04 -1.778868446865E-04 -2.433877767957E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.360663045340E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="7">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00007870                               "
     y3="   -0.00007870                               "
     z3="   -0.00007870                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35757870                               "
     y3="    1.35757870                               "
     z3="    1.35757870                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00067117                               "
     y3="    2.71538011                               "
     z3="    2.71538011                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36042945                               "
     y3="    4.07245441                               "
     z3="    4.07245441                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71538011                               "
     y3="    0.00067117                               "
     z3="    2.71538011                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07245440                               "
     y3="    1.36042945                               "
     z3="    4.07245441                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71538011                               "
     y3="    2.71538011                               "
     z3="    0.00067117                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07245441                               "
     y3="    4.07245441                               "
     z3="    1.36042945                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43674402                               "
     y3="    0.00222627                               "
     z3="    0.00222627                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78075598                               "
     y3="    1.35527373                               "
     z3="    1.35527373                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43240571                               "
     y3="    2.71495520                               "
     z3="    2.71495520                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80058515                               "
     y3="    4.05168482                               "
     z3="    4.05168482                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14480849                               "
     y3="    0.00060678                               "
     z3="    2.71334061                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50415939                               "
     y3="    1.35689322                               "
     z3="    4.07269151                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14480849                               "
     y3="    2.71334061                               "
     z3="    0.00060678                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50415939                               "
     y3="    4.07269151                               "
     z3="    1.35689322                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00222627                               "
     y3="    5.43674402                               "
     z3="    0.00222627                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35527373                               "
     y3="    6.78075598                               "
     z3="    1.35527373                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00060678                               "
     y3="    8.14480849                               "
     z3="    2.71334061                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35689322                               "
     y3="    9.50415939                               "
     z3="    4.07269151                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71495519                               "
     y3="    5.43240571                               "
     z3="    2.71495520                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.05168482                               "
     y3="    6.80058515                               "
     z3="    4.05168482                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71334061                               "
     y3="    8.14480849                               "
     z3="    0.00060678                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07269151                               "
     y3="    9.50415939                               "
     z3="    1.35689322                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00222627                               "
     y3="    0.00222627                               "
     z3="    5.43674402                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35527373                               "
     y3="    1.35527373                               "
     z3="    6.78075598                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00060678                               "
     y3="    2.71334061                               "
     z3="    8.14480849                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35689322                               "
     y3="    4.07269151                               "
     z3="    9.50415939                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71334061                               "
     y3="    0.00060678                               "
     z3="    8.14480849                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07269151                               "
     y3="    1.35689322                               "
     z3="    9.50415939                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71495519                               "
     y3="    2.71495520                               "
     z3="    5.43240571                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.05168482                               "
     y3="    4.05168482                               "
     z3="    6.80058515                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43047769                               "
     y3="    5.43047769                               "
     z3="   -0.00012332                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78702231                               "
     y3="    6.78702231                               "
     z3="    1.35762332                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43467508                               "
     y3="    8.14337092                               "
     z3="    2.71426260                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78282492                               "
     y3="    9.50323740                               "
     z3="    4.07412908                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14337092                               "
     y3="    5.43467508                               "
     z3="    2.71426260                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50323740                               "
     y3="    6.78282492                               "
     z3="    4.07412909                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14504559                               "
     y3="    8.14504559                               "
     z3="   -0.00292945                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50211989                               "
     y3="    9.50211989                               "
     z3="    1.35682883                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43047769                               "
     y3="   -0.00012332                               "
     z3="    5.43047769                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78702231                               "
     y3="    1.35762332                               "
     z3="    6.78702231                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43467508                               "
     y3="    2.71426260                               "
     z3="    8.14337092                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78282492                               "
     y3="    4.07412908                               "
     z3="    9.50323740                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14504559                               "
     y3="   -0.00292945                               "
     z3="    8.14504560                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50211989                               "
     y3="    1.35682883                               "
     z3="    9.50211989                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14337092                               "
     y3="    2.71426260                               "
     z3="    5.43467508                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50323740                               "
     y3="    4.07412908                               "
     z3="    6.78282492                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00012332                               "
     y3="    5.43047769                               "
     z3="    5.43047769                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35762332                               "
     y3="    6.78702231                               "
     z3="    6.78702231                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00292945                               "
     y3="    8.14504559                               "
     z3="    8.14504559                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35682883                               "
     y3="    9.50211989                               "
     z3="    9.50211989                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71426260                               "
     y3="    5.43467508                               "
     z3="    8.14337092                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07412908                               "
     y3="    6.78282492                               "
     z3="    9.50323740                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71426260                               "
     y3="    8.14337092                               "
     z3="    5.43467508                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07412909                               "
     y3="    9.50323740                               "
     z3="    6.78282492                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.12808882                               "
     y3="    5.12808882                               "
     z3="    5.12808882                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08941118                               "
     y3="    7.08941118                               "
     z3="    7.08941118                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41691485                               "
     y3="    8.16581518                               "
     z3="    8.16581518                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78509429                               "
     y3="    9.50254480                               "
     z3="    9.50254480                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.16581518                               "
     y3="    5.41691485                               "
     z3="    8.16581518                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50254480                               "
     y3="    6.78509429                               "
     z3="    9.50254480                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.16581518                               "
     y3="    8.16581518                               "
     z3="    5.41691485                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50254480                               "
     y3="    9.50254480                               "
     z3="    6.78509429                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.5550822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0354308                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.5086150                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.5902803                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6249376                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.7037859                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6828.5819586                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0781521                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.3435880                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.0198289                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.0544862                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.1514971                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8160840                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0552009                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1699534                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6711555                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7058128                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5413906                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6721298                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0045603                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0370938                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6717758                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7064331                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5278781                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6718541                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0075170                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6718215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7064788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5256597                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6718304                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004082                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026678                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6718261                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7064835                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5253315                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6718288                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002463                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002552                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6718276                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7064849                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5250413                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.671828                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.706485                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.211346                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.525041                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  4.748188334139E-03  4.748198336330E-03  4.748194791389E-03
 -4.748198949552E-03 -4.748196518276E-03 -4.748187434975E-03
  3.623389644770E-03  1.046679664540E-02  1.046678457814E-02
  4.475341580208E-02  2.300826046448E-02  2.300824779857E-02
  1.046679114566E-02  3.623400456159E-03  1.046677861088E-02
  2.300824495052E-02  4.475343405112E-02  2.300823165970E-02
  1.046678264130E-02  1.046679538230E-02  3.623406408143E-03
  2.300824770558E-02  2.300824840501E-02  4.475341799838E-02
  5.769533849837E-02  1.621314138135E-02  1.621313322408E-02
 -5.769534616466E-02 -1.621313627899E-02 -1.621313666858E-02
  9.851611293399E-02 -1.759044734925E-01 -1.759044637956E-01
  3.842282611004E-01 -4.576559813006E-01 -4.576559833061E-01
 -4.111217906623E-02  2.131328288054E-02 -2.114886450668E-02
  2.114885880401E-02 -2.131327845422E-02  4.111219446261E-02
 -4.111219630707E-02 -2.114886859474E-02  2.131328198334E-02
  2.114886622621E-02  4.111218766991E-02 -2.131327839105E-02
  1.621313395230E-02  5.769534770249E-02  1.621313943850E-02
 -1.621313803140E-02 -5.769533350778E-02 -1.621313815076E-02
  2.131327634296E-02 -4.111219694596E-02 -2.114885727628E-02
 -2.131328620271E-02  2.114886260542E-02  4.111219585612E-02
 -1.759044880953E-01  9.851611057275E-02 -1.759044747113E-01
 -4.576559938392E-01  3.842282695434E-01 -4.576559793463E-01
 -2.114886275860E-02 -4.111219856017E-02  2.131328572808E-02
  4.111218659169E-02  2.114886548632E-02 -2.131328233328E-02
  1.621313627329E-02  1.621313863105E-02  5.769534399535E-02
 -1.621314420755E-02 -1.621312996239E-02 -5.769535706649E-02
  2.131326930553E-02 -2.114886900295E-02 -4.111218808294E-02
 -2.131328514285E-02  4.111219844205E-02  2.114886424772E-02
 -2.114885386009E-02  2.131328470931E-02 -4.111218864548E-02
  4.111219298973E-02 -2.131329399039E-02  2.114886322583E-02
 -1.759044822860E-01 -1.759044892675E-01  9.851611775852E-02
 -4.576559809416E-01 -4.576559672854E-01  3.842282688366E-01
 -1.701155342407E-02 -1.701155406668E-02  4.424045723640E-02
  1.701156604590E-02  1.701155941254E-02 -4.424045760411E-02
  4.461033433775E-02  1.834091683362E-02 -4.281054306044E-02
 -4.461034198985E-02  4.281054463115E-02 -1.834091482313E-02
  1.834090750453E-02  4.461032973911E-02 -4.281054871660E-02
  4.281056119510E-02 -4.461032669981E-02 -1.834091200977E-02
 -2.300824132886E-02 -2.300825570474E-02 -4.475340906310E-02
 -1.046679345383E-02 -1.046678583216E-02 -3.623400403537E-03
 -1.701156948323E-02  4.424044960072E-02 -1.701158750160E-02
  1.701158985322E-02 -4.424044776231E-02  1.701157275734E-02
  4.461033811205E-02 -4.281054474361E-02  1.834091625752E-02
 -4.461032596295E-02 -1.834090037902E-02  4.281053208398E-02
 -2.300823633175E-02 -4.475342390680E-02 -2.300824516580E-02
 -1.046677545100E-02 -3.623403931407E-03 -1.046679120157E-02
  1.834092061453E-02 -4.281055355000E-02  4.461032247120E-02
  4.281055653536E-02 -1.834091396398E-02 -4.461033597189E-02
  4.424044585610E-02 -1.701156197010E-02 -1.701155987758E-02
 -4.424045321170E-02  1.701155488901E-02  1.701156525418E-02
 -4.475340969177E-02 -2.300825192014E-02 -2.300825292298E-02
 -3.623393814649E-03 -1.046678728567E-02 -1.046678145215E-02
 -4.281055153532E-02  4.461034026832E-02  1.834089766475E-02
 -1.834090798737E-02 -4.461033749455E-02  4.281052210475E-02
 -4.281052836068E-02  1.834091723682E-02  4.461034142406E-02
 -1.834091643725E-02  4.281052746706E-02 -4.461033465903E-02
  6.738766697818E-01  6.738766605514E-01  6.738766478848E-01
 -6.738766739259E-01 -6.738766919401E-01 -6.738766921707E-01
 -3.842282836246E-01  4.576559777826E-01  4.576559760830E-01
 -9.851611664531E-02  1.759044650842E-01  1.759044798747E-01
  4.576559694314E-01 -3.842282810005E-01  4.576559988900E-01
  1.759044697895E-01 -9.851610516020E-02  1.759044713584E-01
  4.576559830280E-01  4.576559863783E-01 -3.842282480329E-01
  1.759044728621E-01  1.759044830723E-01 -9.851610959139E-02
  1.659047322241E-08  2.803474447046E-08  1.237024297946E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.373265710359E-08  2.387344074129E-08 -3.962678781009E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.673876692171                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.185259745411                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.673876692171                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.315061204541E-03 -3.235736362816E-05 -3.235736605796E-05
 -3.235736134667E-05 -2.315061210367E-03 -3.235736505679E-05
 -3.235736632493E-05 -3.235736384205E-05 -2.315061185587E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343056265812E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.423458037649E-03 -1.294288140887E-04 -1.294288174073E-04
 -1.294288118073E-04 -2.423458042701E-03 -1.294288159541E-04
 -1.294288176742E-04 -1.294288147394E-04 -2.423458019753E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.359119000060E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="8">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00007159                               "
     y3="   -0.00007159                               "
     z3="   -0.00007159                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35757159                               "
     y3="    1.35757159                               "
     z3="    1.35757159                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00067660                               "
     y3="    2.71539577                               "
     z3="    2.71539577                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36049643                               "
     y3="    4.07248884                               "
     z3="    4.07248884                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71539577                               "
     y3="    0.00067660                               "
     z3="    2.71539577                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07248884                               "
     y3="    1.36049643                               "
     z3="    4.07248884                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71539577                               "
     y3="    2.71539577                               "
     z3="    0.00067660                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07248884                               "
     y3="    4.07248884                               "
     z3="    1.36049643                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43683037                               "
     y3="    0.00225053                               "
     z3="    0.00225053                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78066963                               "
     y3="    1.35524947                               "
     z3="    1.35524947                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43255316                               "
     y3="    2.71469191                               "
     z3="    2.71469192                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80116024                               "
     y3="    4.05099984                               "
     z3="    4.05099984                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14474696                               "
     y3="    0.00063868                               "
     z3="    2.71330896                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50419104                               "
     y3="    1.35686132                               "
     z3="    4.07275304                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14474696                               "
     y3="    2.71330896                               "
     z3="    0.00063868                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50419104                               "
     y3="    4.07275304                               "
     z3="    1.35686132                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00225053                               "
     y3="    5.43683037                               "
     z3="    0.00225053                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35524947                               "
     y3="    6.78066963                               "
     z3="    1.35524947                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00063868                               "
     y3="    8.14474696                               "
     z3="    2.71330896                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35686132                               "
     y3="    9.50419104                               "
     z3="    4.07275304                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71469191                               "
     y3="    5.43255316                               "
     z3="    2.71469192                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.05099984                               "
     y3="    6.80116024                               "
     z3="    4.05099984                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71330896                               "
     y3="    8.14474696                               "
     z3="    0.00063868                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07275304                               "
     y3="    9.50419104                               "
     z3="    1.35686132                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00225053                               "
     y3="    0.00225053                               "
     z3="    5.43683037                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35524947                               "
     y3="    1.35524947                               "
     z3="    6.78066963                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00063868                               "
     y3="    2.71330896                               "
     z3="    8.14474696                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35686132                               "
     y3="    4.07275304                               "
     z3="    9.50419104                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71330896                               "
     y3="    0.00063868                               "
     z3="    8.14474696                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07275304                               "
     y3="    1.35686132                               "
     z3="    9.50419104                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71469191                               "
     y3="    2.71469191                               "
     z3="    5.43255316                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.05099984                               "
     y3="    4.05099984                               "
     z3="    6.80116024                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43045223                               "
     y3="    5.43045223                               "
     z3="   -0.00005710                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78704777                               "
     y3="    6.78704777                               "
     z3="    1.35755710                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43474185                               "
     y3="    8.14339837                               "
     z3="    2.71419852                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78275815                               "
     y3="    9.50330148                               "
     z3="    4.07410163                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14339837                               "
     y3="    5.43474185                               "
     z3="    2.71419852                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50330148                               "
     y3="    6.78275815                               "
     z3="    4.07410163                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14501116                               "
     y3="    8.14501116                               "
     z3="   -0.00299643                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50210423                               "
     y3="    9.50210423                               "
     z3="    1.35682340                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43045223                               "
     y3="   -0.00005710                               "
     z3="    5.43045223                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78704777                               "
     y3="    1.35755710                               "
     z3="    6.78704777                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43474185                               "
     y3="    2.71419852                               "
     z3="    8.14339837                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78275815                               "
     y3="    4.07410163                               "
     z3="    9.50330148                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14501116                               "
     y3="   -0.00299643                               "
     z3="    8.14501116                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50210423                               "
     y3="    1.35682340                               "
     z3="    9.50210423                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14339837                               "
     y3="    2.71419852                               "
     z3="    5.43474185                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50330148                               "
     y3="    4.07410163                               "
     z3="    6.78275815                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00005710                               "
     y3="    5.43045223                               "
     z3="    5.43045223                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35755710                               "
     y3="    6.78704777                               "
     z3="    6.78704777                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00299643                               "
     y3="    8.14501116                               "
     z3="    8.14501116                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35682340                               "
     y3="    9.50210423                               "
     z3="    9.50210423                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71419852                               "
     y3="    5.43474185                               "
     z3="    8.14339837                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07410163                               "
     y3="    6.78275815                               "
     z3="    9.50330148                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71419852                               "
     y3="    8.14339837                               "
     z3="    5.43474185                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07410163                               "
     y3="    9.50330148                               "
     z3="    6.78275815                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.12909743                               "
     y3="    5.12909743                               "
     z3="    5.12909743                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08840257                               "
     y3="    7.08840257                               "
     z3="    7.08840257                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41633976                               "
     y3="    8.16650016                               "
     z3="    8.16650016                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78494684                               "
     y3="    9.50280809                               "
     z3="    9.50280808                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.16650016                               "
     y3="    5.41633976                               "
     z3="    8.16650016                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50280808                               "
     y3="    6.78494684                               "
     z3="    9.50280809                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.16650016                               "
     y3="    8.16650016                               "
     z3="    5.41633976                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50280809                               "
     y3="    9.50280809                               "
     z3="    6.78494684                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6829891                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012789                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0163171                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6816833                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7163406                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5214013                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6811510                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014714                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0396417                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6815418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7161991                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5131247                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6817633                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010113                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028695                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6817178                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7163751                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5192151                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6817186                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001221                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014911                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6817183                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7163756                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5191872                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6817184                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000763                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001845                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6817183                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7163757                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5192480                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.681718                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.716376                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.207728                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.519248                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  4.279594969573E-03  4.279620565232E-03  4.279603238184E-03
 -4.279606050652E-03 -4.279592552765E-03 -4.279586709992E-03
  3.618356174857E-03  1.070979648279E-02  1.070978944864E-02
  4.492318360973E-02  2.215902813624E-02  2.215903153313E-02
  1.070978889106E-02  3.618347243850E-03  1.070978737770E-02
  2.215902405535E-02  4.492319267749E-02  2.215902879738E-02
  1.070978644453E-02  1.070978615832E-02  3.618350936190E-03
  2.215902480918E-02  2.215902075190E-02  4.492319585301E-02
  5.380454835137E-02  1.814964526111E-02  1.814964036459E-02
 -5.380454503478E-02 -1.814964305840E-02 -1.814963942980E-02
  9.317411179722E-02 -1.739100498451E-01 -1.739100516889E-01
  3.680747104734E-01 -4.466551068519E-01 -4.466551077491E-01
 -4.107887511618E-02  2.153033742883E-02 -2.101903191245E-02
  2.101903117793E-02 -2.153034712791E-02  4.107887772826E-02
 -4.107887409194E-02 -2.101902932265E-02  2.153035493883E-02
  2.101902781395E-02  4.107888028991E-02 -2.153032679363E-02
  1.814963311415E-02  5.380453791477E-02  1.814962939360E-02
 -1.814963878810E-02 -5.380453992368E-02 -1.814963898531E-02
  2.153034423387E-02 -4.107887907241E-02 -2.101902389964E-02
 -2.153034291045E-02  2.101902222573E-02  4.107888154014E-02
 -1.739100600052E-01  9.317411724052E-02 -1.739100598904E-01
 -4.466551182570E-01  3.680747141695E-01 -4.466551060156E-01
 -2.101902293027E-02 -4.107887387698E-02  2.153034731900E-02
  4.107887495083E-02  2.101902399945E-02 -2.153034618941E-02
  1.814963032487E-02  1.814964003349E-02  5.380454142651E-02
 -1.814963161457E-02 -1.814963193205E-02 -5.380453230806E-02
  2.153031799933E-02 -2.101902697879E-02 -4.107888976246E-02
 -2.153034610667E-02  4.107887802566E-02  2.101902924718E-02
 -2.101902784277E-02  2.153033839418E-02 -4.107888779492E-02
  4.107888101528E-02 -2.153033917377E-02  2.101902895840E-02
 -1.739100689107E-01 -1.739100736460E-01  9.317409489641E-02
 -4.466550922308E-01 -4.466550837890E-01  3.680747072962E-01
 -1.635763526817E-02 -1.635764007972E-02  4.349955360211E-02
  1.635763516653E-02  1.635765032200E-02 -4.349954607583E-02
  4.455972491966E-02  2.041858943377E-02 -4.470595596939E-02
 -4.455969801995E-02  4.470594501922E-02 -2.041858499854E-02
  2.041858553352E-02  4.455968372102E-02 -4.470594542981E-02
  4.470593736461E-02 -4.455969409719E-02 -2.041858421268E-02
 -2.215902873440E-02 -2.215902077563E-02 -4.492317781536E-02
 -1.070979592198E-02 -1.070979957654E-02 -3.618352307918E-03
 -1.635764916436E-02  4.349954946938E-02 -1.635764222941E-02
  1.635765197300E-02 -4.349955631552E-02  1.635764066966E-02
  4.455968403815E-02 -4.470594060428E-02  2.041858371352E-02
 -4.455967801309E-02 -2.041856803428E-02  4.470594048229E-02
 -2.215903314537E-02 -4.492319516627E-02 -2.215902590237E-02
 -1.070977576698E-02 -3.618350297592E-03 -1.070980048152E-02
  2.041858715933E-02 -4.470593595068E-02  4.455969659783E-02
  4.470596292534E-02 -2.041859578450E-02 -4.455970863875E-02
  4.349955149181E-02 -1.635764582786E-02 -1.635764427057E-02
 -4.349955165276E-02  1.635764160967E-02  1.635764536543E-02
 -4.492318383602E-02 -2.215902191242E-02 -2.215902302621E-02
 -3.618346048744E-03 -1.070978338361E-02 -1.070979157193E-02
 -4.470596100462E-02  4.455967560773E-02  2.041858213564E-02
 -2.041858754897E-02 -4.455966342506E-02  4.470594091363E-02
 -4.470595603954E-02  2.041859806127E-02  4.455970166432E-02
 -2.041857932799E-02  4.470594408392E-02 -4.455966655426E-02
  6.579229375887E-01  6.579229221027E-01  6.579229369951E-01
 -6.579229455015E-01 -6.579229468542E-01 -6.579229796264E-01
 -3.680747179131E-01  4.466551088094E-01  4.466551080822E-01
 -9.317411628181E-02  1.739100566798E-01  1.739100471250E-01
  4.466551175414E-01 -3.680747264372E-01  4.466551274231E-01
  1.739100603790E-01 -9.317412137517E-02  1.739100603429E-01
  4.466551072703E-01  4.466550948812E-01 -3.680747013878E-01
  1.739100498388E-01  1.739100567889E-01 -9.317411731197E-02
  1.205477745174E-08  2.632359105476E-08  1.288116160714E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.362789662147E-08  4.686357381913E-08  2.134697413155E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.657922979626                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.180575483033                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.657922979626                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.314618318685E-03 -3.553671414544E-05 -3.553672085421E-05
 -3.553671130842E-05 -2.314618330106E-03 -3.553671928147E-05
 -3.553672160623E-05 -3.553671858827E-05 -2.314618308704E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342990637698E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.314618318685E-03 -3.553671414544E-05 -3.553672085421E-05
 -3.553671130842E-05 -2.314618330106E-03 -3.553671928147E-05
 -3.553672160623E-05 -3.553671858827E-05 -2.314618308704E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342990637698E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="9">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00006663                               "
     y3="   -0.00006663                               "
     z3="   -0.00006663                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35756663                               "
     y3="    1.35756663                               "
     z3="    1.35756663                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00068066                               "
     y3="    2.71540773                               "
     z3="    2.71540773                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36054685                               "
     y3="    4.07251402                               "
     z3="    4.07251402                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71540773                               "
     y3="    0.00068066                               "
     z3="    2.71540772                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07251402                               "
     y3="    1.36054685                               "
     z3="    4.07251402                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71540772                               "
     y3="    2.71540773                               "
     z3="    0.00068066                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07251402                               "
     y3="    4.07251402                               "
     z3="    1.36054685                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43689213                               "
     y3="    0.00227027                               "
     z3="    0.00227027                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78060787                               "
     y3="    1.35522973                               "
     z3="    1.35522973                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43265964                               "
     y3="    2.71449585                               "
     z3="    2.71449585                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80157921                               "
     y3="    4.05049431                               "
     z3="    4.05049431                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14470080                               "
     y3="    0.00066280                               "
     z3="    2.71328530                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50421470                               "
     y3="    1.35683720                               "
     z3="    4.07279920                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14470080                               "
     y3="    2.71328530                               "
     z3="    0.00066280                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50421470                               "
     y3="    4.07279920                               "
     z3="    1.35683720                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00227027                               "
     y3="    5.43689213                               "
     z3="    0.00227027                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35522973                               "
     y3="    6.78060787                               "
     z3="    1.35522973                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00066280                               "
     y3="    8.14470080                               "
     z3="    2.71328530                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35683720                               "
     y3="    9.50421470                               "
     z3="    4.07279920                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71449585                               "
     y3="    5.43265964                               "
     z3="    2.71449585                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.05049431                               "
     y3="    6.80157921                               "
     z3="    4.05049431                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71328530                               "
     y3="    8.14470080                               "
     z3="    0.00066280                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07279920                               "
     y3="    9.50421470                               "
     z3="    1.35683720                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00227027                               "
     y3="    0.00227027                               "
     z3="    5.43689213                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35522973                               "
     y3="    1.35522973                               "
     z3="    6.78060787                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00066280                               "
     y3="    2.71328530                               "
     z3="    8.14470080                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35683720                               "
     y3="    4.07279920                               "
     z3="    9.50421470                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71328530                               "
     y3="    0.00066280                               "
     z3="    8.14470079                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07279920                               "
     y3="    1.35683720                               "
     z3="    9.50421470                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71449585                               "
     y3="    2.71449585                               "
     z3="    5.43265964                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.05049431                               "
     y3="    4.05049431                               "
     z3="    6.80157921                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43043363                               "
     y3="    5.43043363                               "
     z3="   -0.00000798                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78706637                               "
     y3="    6.78706637                               "
     z3="    1.35750798                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43479193                               "
     y3="    8.14342061                               "
     z3="    2.71414893                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78270807                               "
     y3="    9.50335107                               "
     z3="    4.07407939                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14342061                               "
     y3="    5.43479193                               "
     z3="    2.71414893                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50335107                               "
     y3="    6.78270807                               "
     z3="    4.07407939                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14498598                               "
     y3="    8.14498598                               "
     z3="   -0.00304685                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50209227                               "
     y3="    9.50209227                               "
     z3="    1.35681934                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43043363                               "
     y3="   -0.00000798                               "
     z3="    5.43043363                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78706637                               "
     y3="    1.35750798                               "
     z3="    6.78706637                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43479193                               "
     y3="    2.71414893                               "
     z3="    8.14342061                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78270807                               "
     y3="    4.07407939                               "
     z3="    9.50335107                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14498598                               "
     y3="   -0.00304685                               "
     z3="    8.14498598                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50209227                               "
     y3="    1.35681934                               "
     z3="    9.50209227                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14342061                               "
     y3="    2.71414893                               "
     z3="    5.43479193                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50335107                               "
     y3="    4.07407939                               "
     z3="    6.78270807                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00000798                               "
     y3="    5.43043363                               "
     z3="    5.43043363                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35750798                               "
     y3="    6.78706637                               "
     z3="    6.78706637                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00304685                               "
     y3="    8.14498598                               "
     z3="    8.14498598                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35681934                               "
     y3="    9.50209227                               "
     z3="    9.50209228                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71414893                               "
     y3="    5.43479193                               "
     z3="    8.14342061                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07407939                               "
     y3="    6.78270807                               "
     z3="    9.50335107                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71414893                               "
     y3="    8.14342061                               "
     z3="    5.43479193                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07407939                               "
     y3="    9.50335107                               "
     z3="    6.78270807                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.12984198                               "
     y3="    5.12984198                               "
     z3="    5.12984198                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08765802                               "
     y3="    7.08765801                               "
     z3="    7.08765802                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41592079                               "
     y3="    8.16700569                               "
     z3="    8.16700569                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78484036                               "
     y3="    9.50300415                               "
     z3="    9.50300415                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.16700569                               "
     y3="    5.41592079                               "
     z3="    8.16700569                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50300415                               "
     y3="    6.78484036                               "
     z3="    9.50300415                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.16700569                               "
     y3="    8.16700569                               "
     z3="    5.41592079                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50300415                               "
     y3="    9.50300415                               "
     z3="    6.78484036                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6896990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009431                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0121448                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888286                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7234859                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5167795                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6885315                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010933                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0296038                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6887496                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7234069                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5106120                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888731                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007521                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021443                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888478                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7235051                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5151530                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888482                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000907                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010982                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888481                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7235054                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5151312                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888481                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000558                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001284                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6888481                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7235054                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5151742                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.688848                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.723505                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.205565                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.515174                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  3.951791813074E-03  3.951788293181E-03  3.951796394332E-03
 -3.951796224820E-03 -3.951795472105E-03 -3.951794456392E-03
  3.629020167738E-03  1.089446104120E-02  1.089446267022E-02
  4.502460565361E-02  2.153983698481E-02  2.153984348733E-02
  1.089447649274E-02  3.629036624494E-03  1.089446910147E-02
  2.153984091296E-02  4.502459961340E-02  2.153984853034E-02
  1.089446086465E-02  1.089446352459E-02  3.629034694469E-03
  2.153984638516E-02  2.153985700010E-02  4.502462128150E-02
  5.101537778616E-02  1.955647045573E-02  1.955646856235E-02
 -5.101537838712E-02 -1.955646706091E-02 -1.955646567850E-02
  8.963399398017E-02 -1.727312203779E-01 -1.727312273980E-01
  3.566532470942E-01 -4.395526059267E-01 -4.395525964492E-01
 -4.093245469448E-02  2.169999699892E-02 -2.080933271144E-02
  2.080933284255E-02 -2.169998827174E-02  4.093246792081E-02
 -4.093246053182E-02 -2.080934666219E-02  2.169999391027E-02
  2.080934434742E-02  4.093246247061E-02 -2.169999656249E-02
  1.955645560970E-02  5.101536397464E-02  1.955647164486E-02
 -1.955645974448E-02 -5.101536400997E-02 -1.955646811044E-02
  2.170000486239E-02 -4.093246518035E-02 -2.080933877633E-02
 -2.170000483311E-02  2.080933536479E-02  4.093246862161E-02
 -1.727312028242E-01  8.963399117596E-02 -1.727312077013E-01
 -4.395526271984E-01  3.566532372070E-01 -4.395525988553E-01
 -2.080933856990E-02 -4.093245550828E-02  2.169999778779E-02
  4.093245807846E-02  2.080933573143E-02 -2.169999889042E-02
  1.955646348854E-02  1.955646760067E-02  5.101536364348E-02
 -1.955646778487E-02 -1.955646242794E-02 -5.101535722165E-02
  2.169999404354E-02 -2.080934480012E-02 -4.093247041230E-02
 -2.170000033663E-02  4.093246532007E-02  2.080933572397E-02
 -2.080933725053E-02  2.169999437540E-02 -4.093247100587E-02
  4.093246508008E-02 -2.169999845553E-02  2.080933835491E-02
 -1.727312068297E-01 -1.727312011767E-01  8.963398574320E-02
 -4.395526048136E-01 -4.395526082132E-01  3.566532154879E-01
 -1.588635543397E-02 -1.588635838745E-02  4.295773121873E-02
  1.588637141793E-02  1.588636664021E-02 -4.295773317351E-02
  4.452404776755E-02  2.185693577500E-02 -4.600645388564E-02
 -4.452404510572E-02  4.600644996871E-02 -2.185693193267E-02
  2.185693075544E-02  4.452403159991E-02 -4.600645983469E-02
  4.600645544159E-02 -4.452403017371E-02 -2.185692955509E-02
 -2.153985126990E-02 -2.153984268256E-02 -4.502460998058E-02
 -1.089446405651E-02 -1.089446178796E-02 -3.629026241432E-03
 -1.588636698606E-02  4.295773648467E-02 -1.588637383548E-02
  1.588637932264E-02 -4.295773063508E-02  1.588636219447E-02
  4.452403444560E-02 -4.600645798247E-02  2.185693493443E-02
 -4.452402299424E-02 -2.185692688917E-02  4.600645918538E-02
 -2.153984238372E-02 -4.502459856659E-02 -2.153984738368E-02
 -1.089446387718E-02 -3.629025533845E-03 -1.089446833742E-02
  2.185693740182E-02 -4.600646508740E-02  4.452403132150E-02
  4.600645937480E-02 -2.185692410433E-02 -4.452403835206E-02
  4.295772347533E-02 -1.588636787287E-02 -1.588636553838E-02
 -4.295773470870E-02  1.588635834925E-02  1.588635632616E-02
 -4.502461751025E-02 -2.153984794555E-02 -2.153984414271E-02
 -3.629017650681E-03 -1.089445470973E-02 -1.089445077934E-02
 -4.600645454711E-02  4.452403447351E-02  2.185693886673E-02
 -2.185694271672E-02 -4.452403662090E-02  4.600645030993E-02
 -4.600644753182E-02  2.185693271455E-02  4.452403331310E-02
 -2.185693335553E-02  4.600645416609E-02 -4.452403588245E-02
  6.462557306176E-01  6.462557315446E-01  6.462557471298E-01
 -6.462557578902E-01 -6.462557559345E-01 -6.462557621069E-01
 -3.566532453398E-01  4.395526172674E-01  4.395526123368E-01
 -8.963398432661E-02  1.727312072372E-01  1.727312145225E-01
  4.395526043436E-01 -3.566532413586E-01  4.395526255401E-01
  1.727312064595E-01 -8.963399031423E-02  1.727312036659E-01
  4.395526002505E-01  4.395525962071E-01 -3.566532454171E-01
  1.727312030314E-01  1.727312036693E-01 -8.963398820398E-02
  1.666046702347E-08  2.769336872466E-08  1.687746774575E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -7.439493639617E-09  7.417365283018E-09  1.249107545607E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.646255762107                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.177349589981                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.646255762107                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.314460712794E-03 -3.729439579043E-05 -3.729439159310E-05
 -3.729439339628E-05 -2.314460718690E-03 -3.729439154092E-05
 -3.729439349969E-05 -3.729439199316E-05 -2.314460695861E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342967282326E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.314553431236E-03 -3.732033247283E-05 -3.732032827826E-05
 -3.732033007868E-05 -2.314553437131E-03 -3.732032822498E-05
 -3.732033018485E-05 -3.732032867722E-05 -2.314553414303E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342981021765E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="10">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00005875                               "
     y3="   -0.00005875                               "
     z3="   -0.00005875                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35755875                               "
     y3="    1.35755875                               "
     z3="    1.35755875                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00068746                               "
     y3="    2.71542789                               "
     z3="    2.71542789                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36063111                               "
     y3="    4.07255529                               "
     z3="    4.07255529                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71542789                               "
     y3="    0.00068746                               "
     z3="    2.71542789                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07255529                               "
     y3="    1.36063111                               "
     z3="    4.07255529                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71542789                               "
     y3="    2.71542789                               "
     z3="    0.00068746                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07255529                               "
     y3="    4.07255529                               "
     z3="    1.36063111                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43699178                               "
     y3="    0.00230493                               "
     z3="    0.00230493                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78050823                               "
     y3="    1.35519507                               "
     z3="    1.35519507                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43283289                               "
     y3="    2.71417022                               "
     z3="    2.71417022                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80226431                               "
     y3="    4.04965972                               "
     z3="    4.04965972                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14462390                               "
     y3="    0.00070325                               "
     z3="    2.71324603                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50425397                               "
     y3="    1.35679675                               "
     z3="    4.07287610                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14462390                               "
     y3="    2.71324603                               "
     z3="    0.00070325                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50425397                               "
     y3="    4.07287610                               "
     z3="    1.35679675                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00230493                               "
     y3="    5.43699177                               "
     z3="    0.00230493                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35519507                               "
     y3="    6.78050822                               "
     z3="    1.35519507                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00070325                               "
     y3="    8.14462390                               "
     z3="    2.71324603                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35679675                               "
     y3="    9.50425397                               "
     z3="    4.07287610                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71417022                               "
     y3="    5.43283289                               "
     z3="    2.71417022                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.04965972                               "
     y3="    6.80226431                               "
     z3="    4.04965972                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71324603                               "
     y3="    8.14462390                               "
     z3="    0.00070325                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07287610                               "
     y3="    9.50425397                               "
     z3="    1.35679675                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00230493                               "
     y3="    0.00230493                               "
     z3="    5.43699178                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35519507                               "
     y3="    1.35519507                               "
     z3="    6.78050822                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00070325                               "
     y3="    2.71324603                               "
     z3="    8.14462390                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35679675                               "
     y3="    4.07287610                               "
     z3="    9.50425397                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71324603                               "
     y3="    0.00070325                               "
     z3="    8.14462390                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07287610                               "
     y3="    1.35679675                               "
     z3="    9.50425397                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71417022                               "
     y3="    2.71417022                               "
     z3="    5.43283289                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.04965972                               "
     y3="    4.04965972                               "
     z3="    6.80226431                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43040317                               "
     y3="    5.43040317                               "
     z3="    0.00007333                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78709683                               "
     y3="    6.78709683                               "
     z3="    1.35742667                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43487546                               "
     y3="    8.14345950                               "
     z3="    2.71406457                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78262454                               "
     y3="    9.50343543                               "
     z3="    4.07404050                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14345950                               "
     y3="    5.43487546                               "
     z3="    2.71406457                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50343543                               "
     y3="    6.78262454                               "
     z3="    4.07404050                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14494471                               "
     y3="    8.14494471                               "
     z3="   -0.00313111                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50207211                               "
     y3="    9.50207211                               "
     z3="    1.35681254                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43040317                               "
     y3="    0.00007333                               "
     z3="    5.43040317                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78709683                               "
     y3="    1.35742667                               "
     z3="    6.78709683                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43487546                               "
     y3="    2.71406457                               "
     z3="    8.14345950                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78262454                               "
     y3="    4.07404050                               "
     z3="    9.50343543                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14494471                               "
     y3="   -0.00313111                               "
     z3="    8.14494471                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50207211                               "
     y3="    1.35681254                               "
     z3="    9.50207211                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14345950                               "
     y3="    2.71406457                               "
     z3="    5.43487546                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50343543                               "
     y3="    4.07404050                               "
     z3="    6.78262454                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00007333                               "
     y3="    5.43040317                               "
     z3="    5.43040317                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35742667                               "
     y3="    6.78709683                               "
     z3="    6.78709683                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00313111                               "
     y3="    8.14494471                               "
     z3="    8.14494471                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35681254                               "
     y3="    9.50207211                               "
     z3="    9.50207211                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71406457                               "
     y3="    5.43487546                               "
     z3="    8.14345950                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07404050                               "
     y3="    6.78262454                               "
     z3="    9.50343543                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71406457                               "
     y3="    8.14345950                               "
     z3="    5.43487546                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07404050                               "
     y3="    9.50343543                               "
     z3="    6.78262454                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.13107022                               "
     y3="    5.13107022                               "
     z3="    5.13107022                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08642978                               "
     y3="    7.08642978                               "
     z3="    7.08642978                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41523569                               "
     y3="    8.16784028                               "
     z3="    8.16784028                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78466711                               "
     y3="    9.50332978                               "
     z3="    9.50332978                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.16784028                               "
     y3="    5.41523569                               "
     z3="    8.16784028                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50332978                               "
     y3="    6.78466711                               "
     z3="    9.50332978                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.16784028                               "
     y3="    8.16784028                               "
     z3="    5.41523569                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50332978                               "
     y3="    9.50332978                               "
     z3="    6.78466711                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7014167                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015615                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0205426                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7002642                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7349216                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5111546                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6994010                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018353                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0505822                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7000333                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7346906                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5006700                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7003909                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012665                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0035960                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7003182                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7349755                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5084029                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7003194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001516                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018369                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7003189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7349762                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5083692                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7003191                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000951                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001964                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7003190                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7349764                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5084414                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.700319                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.734976                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.202133                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.508441                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  3.419712314286E-03  3.419708789888E-03  3.419717365184E-03
 -3.419716335339E-03 -3.419717735983E-03 -3.419723716644E-03
  3.623726930053E-03  1.119451442227E-02  1.119450598200E-02
  4.583262917461E-02  2.113060517337E-02  2.113061442270E-02
  1.119449174211E-02  3.623727172391E-03  1.119449770721E-02
  2.113061198349E-02  4.583264276998E-02  2.113063448043E-02
  1.119450144404E-02  1.119451641734E-02  3.623731936156E-03
  2.113061101018E-02  2.113060869169E-02  4.583263828960E-02
  4.646864871478E-02  2.183127288234E-02  2.183127751022E-02
 -4.646864100427E-02 -2.183127181285E-02 -2.183127155083E-02
  8.308770405620E-02 -1.709037164219E-01 -1.709037093590E-01
  3.371065467088E-01 -4.251193380765E-01 -4.251193548450E-01
 -4.089040541714E-02  2.191764711116E-02 -2.091737634191E-02
  2.091737791507E-02 -2.191765634342E-02  4.089041474725E-02
 -4.089041175554E-02 -2.091736998565E-02  2.191765284895E-02
  2.091737131691E-02  4.089039715516E-02 -2.191765042054E-02
  2.183126425149E-02  4.646864914291E-02  2.183126943672E-02
 -2.183127520103E-02 -4.646864942797E-02 -2.183127735827E-02
  2.191765840742E-02 -4.089040665675E-02 -2.091737672643E-02
 -2.191766180204E-02  2.091737336615E-02  4.089042167150E-02
 -1.709037149951E-01  8.308770084210E-02 -1.709037074870E-01
 -4.251193572322E-01  3.371065466615E-01 -4.251193373749E-01
 -2.091737087621E-02 -4.089041027947E-02  2.191765678526E-02
  4.089040832240E-02  2.091737121699E-02 -2.191766650679E-02
  2.183125852726E-02  2.183126539732E-02  4.646864196724E-02
 -2.183127849289E-02 -2.183127438711E-02 -4.646864047096E-02
  2.191765680099E-02 -2.091737358353E-02 -4.089041196866E-02
 -2.191764933054E-02  4.089039766843E-02  2.091737705499E-02
 -2.091736887377E-02  2.191765702756E-02 -4.089041915080E-02
  4.089041816773E-02 -2.191766573010E-02  2.091737588864E-02
 -1.709036909229E-01 -1.709037122612E-01  8.308768059147E-02
 -4.251193445009E-01 -4.251193392490E-01  3.371065328499E-01
 -1.513954381150E-02 -1.513954800335E-02  4.209253496854E-02
  1.513954890614E-02  1.513954407547E-02 -4.209253210453E-02
  4.434639885072E-02  2.413093897462E-02 -4.820404690783E-02
 -4.434638999567E-02  4.820404353422E-02 -2.413094566620E-02
  2.413093651544E-02  4.434637566966E-02 -4.820404753688E-02
  4.820404075824E-02 -4.434639768054E-02 -2.413093908820E-02
 -2.113061122965E-02 -2.113060876993E-02 -4.583262734843E-02
 -1.119451069187E-02 -1.119451146628E-02 -3.623730638348E-03
 -1.513954024220E-02  4.209254035441E-02 -1.513955058866E-02
  1.513953739334E-02 -4.209253647070E-02  1.513954754914E-02
  4.434639268994E-02 -4.820404795673E-02  2.413093009129E-02
 -4.434636803351E-02 -2.413093865257E-02  4.820403471542E-02
 -2.113061480826E-02 -4.583263571238E-02 -2.113061464871E-02
 -1.119449626162E-02 -3.623725727084E-03 -1.119449484395E-02
  2.413095591334E-02 -4.820405625683E-02  4.434637941816E-02
  4.820405746706E-02 -2.413092931051E-02 -4.434639520744E-02
  4.209252810996E-02 -1.513955033768E-02 -1.513954513004E-02
 -4.209254484159E-02  1.513955409269E-02  1.513954845020E-02
 -4.583262979080E-02 -2.113061669322E-02 -2.113061731443E-02
 -3.623735549944E-03 -1.119449754597E-02 -1.119449847182E-02
 -4.820402054711E-02  4.434638697534E-02  2.413094297892E-02
 -2.413094513478E-02 -4.434637736205E-02  4.820402932501E-02
 -4.820404433162E-02  2.413093664811E-02  4.434638557896E-02
 -2.413092554220E-02  4.820404224514E-02 -4.434638695196E-02
  6.235971685373E-01  6.235971668573E-01  6.235971771969E-01
 -6.235972086103E-01 -6.235972085704E-01 -6.235972199103E-01
 -3.371065513981E-01  4.251193475218E-01  4.251193545479E-01
 -8.308769926554E-02  1.709037100214E-01  1.709037025579E-01
  4.251193587926E-01 -3.371065472308E-01  4.251193704865E-01
  1.709037025843E-01 -8.308770838983E-02  1.709037063364E-01
  4.251193505107E-01  4.251193530026E-01 -3.371065366059E-01
  1.709037080180E-01  1.709037164805E-01 -8.308770155496E-02
  2.399002703747E-08  3.408347232893E-08  2.562109159657E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.999879567174E-08 -5.164297439636E-08 -4.243868848335E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.623597219910                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.171223984340                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.623597219910                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.312136814601E-03 -4.189852298364E-05 -4.189852374298E-05
 -4.189852254666E-05 -2.312136820117E-03 -4.189852281761E-05
 -4.189852579554E-05 -4.189852328884E-05 -2.312136798074E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342622916556E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.312499706033E-03 -4.200135530794E-05 -4.200135607955E-05
 -4.200135487095E-05 -2.312499711543E-03 -4.200135515093E-05
 -4.200135813210E-05 -4.200135562216E-05 -2.312499689508E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342676691453E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="11">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00004842                               "
     y3="   -0.00004842                               "
     z3="   -0.00004842                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35754842                               "
     y3="    1.35754842                               "
     z3="    1.35754842                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00069700                               "
     y3="    2.71545662                               "
     z3="    2.71545662                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36075026                               "
     y3="    4.07261240                               "
     z3="    4.07261241                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71545662                               "
     y3="    0.00069700                               "
     z3="    2.71545662                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07261240                               "
     y3="    1.36075026                               "
     z3="    4.07261240                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71545662                               "
     y3="    2.71545662                               "
     z3="    0.00069700                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07261240                               "
     y3="    4.07261240                               "
     z3="    1.36075026                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43712538                               "
     y3="    0.00235675                               "
     z3="    0.00235675                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78037462                               "
     y3="    1.35514325                               "
     z3="    1.35514325                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43306735                               "
     y3="    2.71371560                               "
     z3="    2.71371560                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80319956                               "
     y3="    4.04850673                               "
     z3="    4.04850673                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14451604                               "
     y3="    0.00076037                               "
     z3="    2.71319092                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50430908                               "
     y3="    1.35673963                               "
     z3="    4.07298396                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14451604                               "
     y3="    2.71319092                               "
     z3="    0.00076037                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50430908                               "
     y3="    4.07298396                               "
     z3="    1.35673964                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00235675                               "
     y3="    5.43712538                               "
     z3="    0.00235675                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35514325                               "
     y3="    6.78037462                               "
     z3="    1.35514324                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00076036                               "
     y3="    8.14451604                               "
     z3="    2.71319092                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35673964                               "
     y3="    9.50430908                               "
     z3="    4.07298396                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71371560                               "
     y3="    5.43306735                               "
     z3="    2.71371560                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.04850673                               "
     y3="    6.80319956                               "
     z3="    4.04850673                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71319092                               "
     y3="    8.14451604                               "
     z3="    0.00076037                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07298396                               "
     y3="    9.50430908                               "
     z3="    1.35673964                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00235675                               "
     y3="    0.00235675                               "
     z3="    5.43712538                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35514324                               "
     y3="    1.35514325                               "
     z3="    6.78037462                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00076036                               "
     y3="    2.71319092                               "
     z3="    8.14451604                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35673963                               "
     y3="    4.07298396                               "
     z3="    9.50430908                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71319092                               "
     y3="    0.00076036                               "
     z3="    8.14451603                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07298396                               "
     y3="    1.35673963                               "
     z3="    9.50430908                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71371560                               "
     y3="    2.71371560                               "
     z3="    5.43306735                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.04850673                               "
     y3="    4.04850673                               "
     z3="    6.80319956                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43036145                               "
     y3="    5.43036145                               "
     z3="    0.00018630                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78713855                               "
     y3="    6.78713855                               "
     z3="    1.35731371                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43499255                               "
     y3="    8.14351732                               "
     z3="    2.71394307                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78250745                               "
     y3="    9.50355693                               "
     z3="    4.07398268                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14351732                               "
     y3="    5.43499255                               "
     z3="    2.71394307                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50355693                               "
     y3="    6.78250745                               "
     z3="    4.07398269                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14488759                               "
     y3="    8.14488760                               "
     z3="   -0.00325026                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50204338                               "
     y3="    9.50204338                               "
     z3="    1.35680300                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43036145                               "
     y3="    0.00018629                               "
     z3="    5.43036145                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78713855                               "
     y3="    1.35731370                               "
     z3="    6.78713855                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43499255                               "
     y3="    2.71394307                               "
     z3="    8.14351732                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78250745                               "
     y3="    4.07398268                               "
     z3="    9.50355693                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14488760                               "
     y3="   -0.00325026                               "
     z3="    8.14488760                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50204338                               "
     y3="    1.35680300                               "
     z3="    9.50204338                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14351732                               "
     y3="    2.71394307                               "
     z3="    5.43499255                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50355693                               "
     y3="    4.07398268                               "
     z3="    6.78250745                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00018629                               "
     y3="    5.43036145                               "
     z3="    5.43036145                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35731370                               "
     y3="    6.78713855                               "
     z3="    6.78713855                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00325026                               "
     y3="    8.14488760                               "
     z3="    8.14488760                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35680300                               "
     y3="    9.50204338                               "
     z3="    9.50204338                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71394307                               "
     y3="    5.43499255                               "
     z3="    8.14351732                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07398268                               "
     y3="    6.78250745                               "
     z3="    9.50355693                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71394307                               "
     y3="    8.14351731                               "
     z3="    5.43499255                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07398269                               "
     y3="    9.50355693                               "
     z3="    6.78250745                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.13276510                               "
     y3="    5.13276510                               "
     z3="    5.13276510                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08473490                               "
     y3="    7.08473490                               "
     z3="    7.08473490                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41430044                               "
     y3="    8.16899327                               "
     z3="    8.16899327                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78443265                               "
     y3="    9.50378440                               "
     z3="    9.50378440                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.16899327                               "
     y3="    5.41430044                               "
     z3="    8.16899327                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50378440                               "
     y3="    6.78443265                               "
     z3="    9.50378440                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.16899327                               "
     y3="    8.16899327                               "
     z3="    5.41430044                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50378440                               "
     y3="    9.50378440                               "
     z3="    6.78443265                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7163998                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0021660                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0291127                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7153381                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7499954                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5030580                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7135728                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025808                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0724347                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7148630                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7495203                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4881054                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7155918                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017871                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0049886                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7154445                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7501018                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4991501                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7154468                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002090                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025566                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7154458                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7501031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4991058                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7154462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001340                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002544                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7154461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7501034                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4992059                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.715446                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.750103                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.197734                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.499206                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  2.695106792968E-03  2.695132547666E-03  2.695113635428E-03
 -2.695130974950E-03 -2.695128444177E-03 -2.695090718741E-03
  3.610357617180E-03  1.161200979626E-02  1.161200550423E-02
  4.591839482240E-02  1.973159378984E-02  1.973159520153E-02
  1.161200918425E-02  3.610358222725E-03  1.161199859049E-02
  1.973158492485E-02  4.591840962782E-02  1.973159382416E-02
  1.161199690765E-02  1.161201976012E-02  3.610344965516E-03
  1.973159893721E-02  1.973159317227E-02  4.591842154679E-02
  4.025073855853E-02  2.490956780763E-02  2.490957755902E-02
 -4.025074197270E-02 -2.490957468187E-02 -2.490958212525E-02
  7.393137414318E-02 -1.665439812894E-01 -1.665439871752E-01
  3.020140043910E-01 -4.043077201981E-01 -4.043077036902E-01
 -4.029951366432E-02  2.280530513219E-02 -2.089937831740E-02
  2.089938757709E-02 -2.280530781795E-02  4.029951610111E-02
 -4.029951380682E-02 -2.089938434658E-02  2.280530174445E-02
  2.089938453785E-02  4.029951689120E-02 -2.280530746189E-02
  2.490958576547E-02  4.025073654670E-02  2.490958142806E-02
 -2.490958589681E-02 -4.025072266662E-02 -2.490959202433E-02
  2.280530928098E-02 -4.029953158126E-02 -2.089938991596E-02
 -2.280530871565E-02  2.089940265698E-02  4.029951921571E-02
 -1.665439674584E-01  7.393137328225E-02 -1.665439762276E-01
 -4.043077063269E-01  3.020140123134E-01 -4.043077275300E-01
 -2.089938890538E-02 -4.029953353740E-02  2.280530855645E-02
  4.029951701389E-02  2.089938886458E-02 -2.280530357314E-02
  2.490957244063E-02  2.490957821687E-02  4.025073228556E-02
 -2.490957069715E-02 -2.490957310497E-02 -4.025073161091E-02
  2.280529706361E-02 -2.089939020368E-02 -4.029951642573E-02
 -2.280530745133E-02  4.029952628046E-02  2.089939579328E-02
 -2.089938417177E-02  2.280531092874E-02 -4.029952523329E-02
  4.029951897871E-02 -2.280531137653E-02  2.089939269716E-02
 -1.665439715706E-01 -1.665439813100E-01  7.393138269747E-02
 -4.043077175522E-01 -4.043077166081E-01  3.020139860824E-01
 -1.414694266166E-02 -1.414694009617E-02  4.093610542290E-02
  1.414695259874E-02  1.414694852515E-02 -4.093608814539E-02
  4.410410398956E-02  2.727222547309E-02 -5.103197378412E-02
 -4.410411138598E-02  5.103196453693E-02 -2.727223256714E-02
  2.727221371185E-02  4.410410190352E-02 -5.103196847009E-02
  5.103197909288E-02 -4.410410551432E-02 -2.727222833945E-02
 -1.973159722468E-02 -1.973158901519E-02 -4.591840847031E-02
 -1.161202137256E-02 -1.161200800185E-02 -3.610351724953E-03
 -1.414693442805E-02  4.093609836345E-02 -1.414695029746E-02
  1.414695174548E-02 -4.093610086449E-02  1.414694429745E-02
  4.410410924748E-02 -5.103195862594E-02  2.727223124687E-02
 -4.410409128452E-02 -2.727224686539E-02  5.103197481775E-02
 -1.973158364180E-02 -4.591840984862E-02 -1.973159556269E-02
 -1.161200171597E-02 -3.610353992320E-03 -1.161200471440E-02
  2.727222686528E-02 -5.103195923578E-02  4.410410646207E-02
  5.103196646678E-02 -2.727222457728E-02 -4.410410909326E-02
  4.093609664353E-02 -1.414694362368E-02 -1.414695611415E-02
 -4.093610488780E-02  1.414694010871E-02  1.414694428824E-02
 -4.591842458951E-02 -1.973159642087E-02 -1.973158787775E-02
 -3.610350105850E-03 -1.161201595644E-02 -1.161200158045E-02
 -5.103196675165E-02  4.410409522351E-02  2.727224671048E-02
 -2.727225025024E-02 -4.410409268857E-02  5.103197096435E-02
 -5.103194992845E-02  2.727223311621E-02  4.410411446269E-02
 -2.727222691174E-02  5.103195998214E-02 -4.410410223041E-02
  5.975369163785E-01  5.975369145003E-01  5.975369308247E-01
 -5.975369560170E-01 -5.975369428382E-01 -5.975369372490E-01
 -3.020139729357E-01  4.043077356636E-01  4.043077015008E-01
 -7.393138766972E-02  1.665439710191E-01  1.665439762720E-01
  4.043077391163E-01 -3.020140051329E-01  4.043077157587E-01
  1.665439824198E-01 -7.393137578033E-02  1.665439685220E-01
  4.043077077956E-01  4.043077097133E-01 -3.020139984145E-01
  1.665439787845E-01  1.665439780479E-01 -7.393136919920E-02
  1.786074234800E-08  2.920521952673E-08  1.703344080438E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.273365719866E-09  1.497485004047E-08  4.014882661359E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.597536956017                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.162669506653                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.597536956017                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.317000785642E-03 -4.440213185620E-05 -4.440212699833E-05
 -4.440213066392E-05 -2.317000795654E-03 -4.440212863500E-05
 -4.440213098498E-05 -4.440213030597E-05 -2.317000764630E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343343681840E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.317797341082E-03 -4.463099711820E-05 -4.463099228499E-05
 -4.463099592591E-05 -2.317797351083E-03 -4.463099391639E-05
 -4.463099627164E-05 -4.463099558736E-05 -2.317797320074E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343461719036E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="12">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00003634                               "
     y3="   -0.00003634                               "
     z3="   -0.00003634                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35753634                               "
     y3="    1.35753634                               "
     z3="    1.35753634                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00070932                               "
     y3="    2.71549449                               "
     z3="    2.71549449                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36090500                               "
     y3="    4.07268422                               "
     z3="    4.07268422                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71549449                               "
     y3="    0.00070932                               "
     z3="    2.71549449                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07268422                               "
     y3="    1.36090500                               "
     z3="    4.07268422                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71549449                               "
     y3="    2.71549449                               "
     z3="    0.00070932                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07268422                               "
     y3="    4.07268422                               "
     z3="    1.36090500                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43728726                               "
     y3="    0.00242916                               "
     z3="    0.00242916                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78021274                               "
     y3="    1.35507084                               "
     z3="    1.35507084                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43335484                               "
     y3="    2.71313417                               "
     z3="    2.71313417                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80435368                               "
     y3="    4.04705084                               "
     z3="    4.04705084                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14437728                               "
     y3="    0.00083536                               "
     z3="    2.71311970                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50438030                               "
     y3="    1.35666464                               "
     z3="    4.07312272                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14437728                               "
     y3="    2.71311970                               "
     z3="    0.00083536                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50438030                               "
     y3="    4.07312272                               "
     z3="    1.35666464                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00242916                               "
     y3="    5.43728726                               "
     z3="    0.00242916                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35507084                               "
     y3="    6.78021274                               "
     z3="    1.35507084                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00083536                               "
     y3="    8.14437728                               "
     z3="    2.71311970                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35666464                               "
     y3="    9.50438030                               "
     z3="    4.07312272                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71313417                               "
     y3="    5.43335484                               "
     z3="    2.71313417                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.04705084                               "
     y3="    6.80435368                               "
     z3="    4.04705084                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71311970                               "
     y3="    8.14437728                               "
     z3="    0.00083536                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07312272                               "
     y3="    9.50438030                               "
     z3="    1.35666464                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00242916                               "
     y3="    0.00242916                               "
     z3="    5.43728726                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35507084                               "
     y3="    1.35507084                               "
     z3="    6.78021274                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00083536                               "
     y3="    2.71311970                               "
     z3="    8.14437728                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35666464                               "
     y3="    4.07312272                               "
     z3="    9.50438030                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71311970                               "
     y3="    0.00083536                               "
     z3="    8.14437728                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07312272                               "
     y3="    1.35666464                               "
     z3="    9.50438030                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71313417                               "
     y3="    2.71313417                               "
     z3="    5.43335484                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.04705084                               "
     y3="    4.04705084                               "
     z3="    6.80435368                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43030926                               "
     y3="    5.43030926                               "
     z3="    0.00033031                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78719074                               "
     y3="    6.78719074                               "
     z3="    1.35716969                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43514355                               "
     y3="    8.14359756                               "
     z3="    2.71378094                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78235645                               "
     y3="    9.50371906                               "
     z3="    4.07390244                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14359756                               "
     y3="    5.43514355                               "
     z3="    2.71378094                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50371906                               "
     y3="    6.78235645                               "
     z3="    4.07390244                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14481578                               "
     y3="    8.14481578                               "
     z3="   -0.00340500                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50200551                               "
     y3="    9.50200551                               "
     z3="    1.35679068                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43030926                               "
     y3="    0.00033031                               "
     z3="    5.43030926                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78719074                               "
     y3="    1.35716969                               "
     z3="    6.78719074                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43514355                               "
     y3="    2.71378094                               "
     z3="    8.14359756                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78235645                               "
     y3="    4.07390244                               "
     z3="    9.50371906                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14481578                               "
     y3="   -0.00340500                               "
     z3="    8.14481578                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50200551                               "
     y3="    1.35679068                               "
     z3="    9.50200551                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14359756                               "
     y3="    2.71378094                               "
     z3="    5.43514355                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50371906                               "
     y3="    4.07390244                               "
     z3="    6.78235645                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00033031                               "
     y3="    5.43030926                               "
     z3="    5.43030926                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35716969                               "
     y3="    6.78719074                               "
     z3="    6.78719074                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00340500                               "
     y3="    8.14481578                               "
     z3="    8.14481578                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35679068                               "
     y3="    9.50200551                               "
     z3="    9.50200551                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71378094                               "
     y3="    5.43514355                               "
     z3="    8.14359756                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07390244                               "
     y3="    6.78235645                               "
     z3="    9.50371906                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71378094                               "
     y3="    8.14359756                               "
     z3="    5.43514355                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07390244                               "
     y3="    9.50371906                               "
     z3="    6.78235645                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.13490857                               "
     y3="    5.13490857                               "
     z3="    5.13490857                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08259143                               "
     y3="    7.08259143                               "
     z3="    7.08259143                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41314632                               "
     y3="    8.17044916                               "
     z3="    8.17044916                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78414516                               "
     y3="    9.50436583                               "
     z3="    9.50436583                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.17044916                               "
     y3="    5.41314632                               "
     z3="    8.17044916                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50436583                               "
     y3="    6.78414516                               "
     z3="    9.50436583                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.17044916                               "
     y3="    8.17044916                               "
     z3="    5.41314632                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50436583                               "
     y3="    9.50436583                               "
     z3="    6.78414516                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7335504                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0027015                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0372930                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7330600                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7677174                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4922004                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7300767                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032792                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0940222                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7322528                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7669101                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4730175                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7334802                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0022799                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0065300                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7332339                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7678913                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4872366                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7332377                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002709                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0033030                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7332361                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7678934                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4871957                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7332368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001758                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002929                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7332365                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7678938                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4873279                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.733236                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.767894                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.192835                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.487328                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.794678069510E-03  1.794682657621E-03  1.794697172561E-03
 -1.794682328612E-03 -1.794688357838E-03 -1.794689496818E-03
  3.581525304984E-03  1.213445628865E-02  1.213445508071E-02
  4.603568362723E-02  1.785744942654E-02  1.785745730309E-02
  1.213445288558E-02  3.581532489757E-03  1.213445228608E-02
  1.785745366919E-02  4.603568030275E-02  1.785747359667E-02
  1.213444762558E-02  1.213445063901E-02  3.581542233674E-03
  1.785744439767E-02  1.785745370396E-02  4.603567161412E-02
  3.250206951159E-02  2.867922076001E-02  2.867921734530E-02
 -3.250206192239E-02 -2.867922300806E-02 -2.867921978729E-02
  6.387780299923E-02 -1.577907997813E-01 -1.577908016601E-01
  2.671616411240E-01 -3.777956176019E-01 -3.777956200695E-01
 -3.950925217214E-02  2.375073656956E-02 -2.061034226236E-02
  2.061035210413E-02 -2.375072624991E-02  3.950926069785E-02
 -3.950925252326E-02 -2.061035104962E-02  2.375073175132E-02
  2.061036498012E-02  3.950925852429E-02 -2.375072555877E-02
  2.867920711969E-02  3.250205838920E-02  2.867921329806E-02
 -2.867921249385E-02 -3.250205554791E-02 -2.867921584136E-02
  2.375073478402E-02 -3.950927120332E-02 -2.061035344818E-02
 -2.375073970995E-02  2.061035873902E-02  3.950926892502E-02
 -1.577907962053E-01  6.387779691142E-02 -1.577907957710E-01
 -3.777956249542E-01  2.671616556435E-01 -3.777956282388E-01
 -2.061035006469E-02 -3.950924985412E-02  2.375072457020E-02
  3.950926248287E-02  2.061035041790E-02 -2.375073902670E-02
  2.867921577010E-02  2.867921570713E-02  3.250205287990E-02
 -2.867921517382E-02 -2.867921405066E-02 -3.250205540006E-02
  2.375072995383E-02 -2.061035579640E-02 -3.950926329998E-02
 -2.375073952321E-02  3.950925264372E-02  2.061035020628E-02
 -2.061035749168E-02  2.375074486466E-02 -3.950925636446E-02
  3.950926447521E-02 -2.375074153516E-02  2.061034936017E-02
 -1.577908067050E-01 -1.577908008714E-01  6.387780304845E-02
 -3.777956130221E-01 -3.777956065669E-01  2.671616302218E-01
 -1.295024341755E-02 -1.295024369100E-02  3.952407632248E-02
  1.295023422586E-02  1.295022592893E-02 -3.952407192962E-02
  4.368719919512E-02  3.073316802289E-02 -5.462376647984E-02
 -4.368719648715E-02  5.462377863443E-02 -3.073316575571E-02
  3.073315934692E-02  4.368719545468E-02 -5.462378252905E-02
  5.462378506231E-02 -4.368718433650E-02 -3.073316756741E-02
 -1.785745317126E-02 -1.785745813786E-02 -4.603567363134E-02
 -1.213445184019E-02 -1.213444571160E-02 -3.581538539947E-03
 -1.295023943739E-02  3.952407966330E-02 -1.295024645245E-02
  1.295024487986E-02 -3.952407926667E-02  1.295024152578E-02
  4.368718566585E-02 -5.462378477115E-02  3.073316047502E-02
 -4.368718021582E-02 -3.073315930142E-02  5.462377888255E-02
 -1.785745589113E-02 -4.603566608381E-02 -1.785747011185E-02
 -1.213445162644E-02 -3.581529727672E-03 -1.213446436397E-02
  3.073316691882E-02 -5.462378724153E-02  4.368719493910E-02
  5.462378431105E-02 -3.073316186321E-02 -4.368719597119E-02
  3.952406453110E-02 -1.295022248568E-02 -1.295022294984E-02
 -3.952406844355E-02  1.295024640541E-02  1.295023915357E-02
 -4.603567902527E-02 -1.785745485333E-02 -1.785744918660E-02
 -3.581544037488E-03 -1.213445103180E-02 -1.213444969084E-02
 -5.462376800107E-02  4.368717909664E-02  3.073315781296E-02
 -3.073316017014E-02 -4.368718967712E-02  5.462377084186E-02
 -5.462378330509E-02  3.073316172226E-02  4.368717942720E-02
 -3.073315399235E-02  5.462377441753E-02 -4.368718180494E-02
  5.446851417016E-01  5.446851275704E-01  5.446851423585E-01
 -5.446851747021E-01 -5.446851703604E-01 -5.446851957031E-01
 -2.671616364099E-01  3.777956175809E-01  3.777956131336E-01
 -6.387782170100E-02  1.577907980565E-01  1.577908028517E-01
  3.777956273019E-01 -2.671616504234E-01  3.777956211405E-01
  1.577908017090E-01 -6.387779948822E-02  1.577907952316E-01
  3.777956082087E-01  3.777956043817E-01 -2.671616241687E-01
  1.577908063602E-01  1.577908068461E-01 -6.387779902533E-02
  3.344089265067E-08  4.374460158929E-08  2.141991750464E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  7.578494410718E-09  2.227806384227E-08 -2.497968564863E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.544685195703                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.150059737450                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.544685195703                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.316084918895E-03 -5.182533181863E-05 -5.182533479200E-05
 -5.182532809495E-05 -2.316084923717E-03 -5.182533301220E-05
 -5.182533533084E-05 -5.182533468759E-05 -2.316084899469E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343207964374E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.317454400524E-03 -5.223014101712E-05 -5.223014403182E-05
 -5.223013729344E-05 -2.317454405335E-03 -5.223014223874E-05
 -5.223014457065E-05 -5.223014391413E-05 -2.317454381103E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343410900371E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="13">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00002342                               "
     y3="   -0.00002342                               "
     z3="   -0.00002342                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35752342                               "
     y3="    1.35752342                               "
     z3="    1.35752342                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00072449                               "
     y3="    2.71554240                               "
     z3="    2.71554240                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36109672                               "
     y3="    4.07276920                               "
     z3="    4.07276920                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71554240                               "
     y3="    0.00072449                               "
     z3="    2.71554240                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07276920                               "
     y3="    1.36109672                               "
     z3="    4.07276920                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71554240                               "
     y3="    2.71554240                               "
     z3="    0.00072449                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07276920                               "
     y3="    4.07276920                               "
     z3="    1.36109672                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43746998                               "
     y3="    0.00252701                               "
     z3="    0.00252701                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78003002                               "
     y3="    1.35497299                               "
     z3="    1.35497299                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43368636                               "
     y3="    2.71243109                               "
     z3="    2.71243109                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80569680                               "
     y3="    4.04531006                               "
     z3="    4.04531006                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14420737                               "
     y3="    0.00092992                               "
     z3="    2.71303212                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50446788                               "
     y3="    1.35657008                               "
     z3="    4.07329263                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14420737                               "
     y3="    2.71303212                               "
     z3="    0.00092992                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50446788                               "
     y3="    4.07329263                               "
     z3="    1.35657008                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00252701                               "
     y3="    5.43746998                               "
     z3="    0.00252701                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35497299                               "
     y3="    6.78003002                               "
     z3="    1.35497299                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00092992                               "
     y3="    8.14420737                               "
     z3="    2.71303212                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35657008                               "
     y3="    9.50446788                               "
     z3="    4.07329263                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71243109                               "
     y3="    5.43368636                               "
     z3="    2.71243109                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.04531006                               "
     y3="    6.80569680                               "
     z3="    4.04531006                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71303212                               "
     y3="    8.14420737                               "
     z3="    0.00092992                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07329263                               "
     y3="    9.50446788                               "
     z3="    1.35657008                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00252701                               "
     y3="    0.00252701                               "
     z3="    5.43746998                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35497299                               "
     y3="    1.35497299                               "
     z3="    6.78003002                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00092992                               "
     y3="    2.71303212                               "
     z3="    8.14420737                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35657008                               "
     y3="    4.07329263                               "
     z3="    9.50446788                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71303212                               "
     y3="    0.00092992                               "
     z3="    8.14420737                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07329263                               "
     y3="    1.35657008                               "
     z3="    9.50446788                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71243109                               "
     y3="    2.71243109                               "
     z3="    5.43368636                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.04531006                               "
     y3="    4.04531006                               "
     z3="    6.80569680                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43024754                               "
     y3="    5.43024754                               "
     z3="    0.00050496                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78725246                               "
     y3="    6.78725246                               "
     z3="    1.35699504                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43532924                               "
     y3="    8.14370479                               "
     z3="    2.71357279                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78217076                               "
     y3="    9.50392721                               "
     z3="    4.07379521                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14370479                               "
     y3="    5.43532924                               "
     z3="    2.71357279                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50392721                               "
     y3="    6.78217076                               "
     z3="    4.07379521                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14473080                               "
     y3="    8.14473080                               "
     z3="   -0.00359672                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50195760                               "
     y3="    9.50195760                               "
     z3="    1.35677551                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43024754                               "
     y3="    0.00050496                               "
     z3="    5.43024754                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78725246                               "
     y3="    1.35699504                               "
     z3="    6.78725246                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43532924                               "
     y3="    2.71357279                               "
     z3="    8.14370479                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78217077                               "
     y3="    4.07379521                               "
     z3="    9.50392721                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14473080                               "
     y3="   -0.00359672                               "
     z3="    8.14473080                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50195760                               "
     y3="    1.35677551                               "
     z3="    9.50195760                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14370479                               "
     y3="    2.71357279                               "
     z3="    5.43532923                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50392721                               "
     y3="    4.07379521                               "
     z3="    6.78217076                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00050496                               "
     y3="    5.43024754                               "
     z3="    5.43024754                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35699504                               "
     y3="    6.78725246                               "
     z3="    6.78725246                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00359672                               "
     y3="    8.14473080                               "
     z3="    8.14473080                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35677551                               "
     y3="    9.50195760                               "
     z3="    9.50195760                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71357279                               "
     y3="    5.43532924                               "
     z3="    8.14370479                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07379521                               "
     y3="    6.78217077                               "
     z3="    9.50392721                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71357279                               "
     y3="    8.14370479                               "
     z3="    5.43532924                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07379521                               "
     y3="    9.50392721                               "
     z3="    6.78217077                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.13745833                               "
     y3="    5.13745833                               "
     z3="    5.13745833                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.08004167                               "
     y3="    7.08004167                               "
     z3="    7.08004167                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41180320                               "
     y3="    8.17218994                               "
     z3="    8.17218994                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78381364                               "
     y3="    9.50506891                               "
     z3="    9.50506891                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.17218994                               "
     y3="    5.41180320                               "
     z3="    8.17218994                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50506891                               "
     y3="    6.78381364                               "
     z3="    9.50506891                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.17218994                               "
     y3="    8.17218994                               "
     z3="    5.41180320                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50506891                               "
     y3="    9.50506891                               "
     z3="    6.78381364                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7519217                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032701                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0463389                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7525207                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7871780                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4791770                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7477566                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0040274                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1187165                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7512214                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7858787                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4551496                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7531718                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0028149                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0079423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7527839                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7874412                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4730073                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7527893                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003259                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0040126                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7527870                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7874443                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4729690                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7527879                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002171                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003124                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7527875                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7874449                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4731301                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.752788                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.787445                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.187572                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.473130                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  7.446250797563E-04  7.446208116256E-04  7.446273194380E-04
 -7.446149076414E-04 -7.446155364635E-04 -7.446200229936E-04
  3.511378354154E-03  1.274730338198E-02  1.274730559961E-02
  4.638201882904E-02  1.524357412813E-02  1.524357134005E-02
  1.274731006746E-02  3.511387341117E-03  1.274729666388E-02
  1.524356810779E-02  4.638201259384E-02  1.524357398847E-02
  1.274728756996E-02  1.274731645990E-02  3.511380802901E-03
  1.524356836873E-02  1.524357180118E-02  4.638202374270E-02
  2.459602536066E-02  3.321434155185E-02  3.321435356244E-02
 -2.459601563959E-02 -3.321435001488E-02 -3.321434168090E-02
  5.049863445670E-02 -1.527059292999E-01 -1.527059303773E-01
  2.303495858857E-01 -3.488066574677E-01 -3.488066555474E-01
 -3.916500189245E-02  2.400900292296E-02 -2.036423890283E-02
  2.036422860523E-02 -2.400900043826E-02  3.916500755481E-02
 -3.916499798054E-02 -2.036424244663E-02  2.400900739445E-02
  2.036424192318E-02  3.916500917285E-02 -2.400900207317E-02
  3.321433722033E-02  2.459601791277E-02  3.321433971095E-02
 -3.321434428002E-02 -2.459601962229E-02 -3.321435163836E-02
  2.400900319974E-02 -3.916501041713E-02 -2.036422618173E-02
 -2.400900567362E-02  2.036423949912E-02  3.916499826906E-02
 -1.527059397072E-01  5.049862345134E-02 -1.527059246087E-01
 -3.488066475089E-01  2.303495766899E-01 -3.488066666844E-01
 -2.036423159330E-02 -3.916499779993E-02  2.400900808967E-02
  3.916499617282E-02  2.036423754355E-02 -2.400900617321E-02
  3.321434846963E-02  3.321435655283E-02  2.459601968691E-02
 -3.321435694895E-02 -3.321435188770E-02 -2.459600843100E-02
  2.400900501534E-02 -2.036423367215E-02 -3.916501718118E-02
 -2.400900019509E-02  3.916500175650E-02  2.036424103725E-02
 -2.036423086885E-02  2.400901811436E-02 -3.916501556323E-02
  3.916499491087E-02 -2.400900509889E-02  2.036422660104E-02
 -1.527059329313E-01 -1.527059175094E-01  5.049861429351E-02
 -3.488066599781E-01 -3.488066648918E-01  2.303495750396E-01
 -1.161751881928E-02 -1.161752230665E-02  3.792731023850E-02
  1.161753389516E-02  1.161753145862E-02 -3.792730720773E-02
  4.330568900204E-02  3.521740215550E-02 -5.820732762058E-02
 -4.330568510664E-02  5.820732587328E-02 -3.521740326517E-02
  3.521740510412E-02  4.330567980807E-02 -5.820731902207E-02
  5.820731289840E-02 -4.330568369288E-02 -3.521739405042E-02
 -1.524357122111E-02 -1.524357590286E-02 -4.638201296846E-02
 -1.274732224559E-02 -1.274729743195E-02 -3.511386470904E-03
 -1.161752052504E-02  3.792731504653E-02 -1.161752316647E-02
  1.161752804731E-02 -3.792731657474E-02  1.161752623952E-02
  4.330570875734E-02 -5.820732880266E-02  3.521740706701E-02
 -4.330570037455E-02 -3.521739769386E-02  5.820732281387E-02
 -1.524356524323E-02 -4.638201504535E-02 -1.524358782801E-02
 -1.274730779476E-02 -3.511387704891E-03 -1.274729373932E-02
  3.521740535738E-02 -5.820732838613E-02  4.330568742957E-02
  5.820732588179E-02 -3.521740809931E-02 -4.330568688595E-02
  3.792730434705E-02 -1.161753638465E-02 -1.161754102033E-02
 -3.792732606845E-02  1.161753503410E-02  1.161752599614E-02
 -4.638201962310E-02 -1.524357090806E-02 -1.524357414025E-02
 -3.511381773633E-03 -1.274731374368E-02 -1.274728585633E-02
 -5.820732334603E-02  4.330570404872E-02  3.521740846620E-02
 -3.521739963404E-02 -4.330570464368E-02  5.820731588012E-02
 -5.820732656116E-02  3.521739523961E-02  4.330570136847E-02
 -3.521739578526E-02  5.820731728048E-02 -4.330569365325E-02
  4.942246426540E-01  4.942246548155E-01  4.942246518138E-01
 -4.942247245113E-01 -4.942247200934E-01 -4.942247187429E-01
 -2.303495818331E-01  3.488066629003E-01  3.488066490260E-01
 -5.049863128038E-02  1.527059153229E-01  1.527059187875E-01
  3.488066707906E-01 -2.303495813770E-01  3.488066553685E-01
  1.527059307626E-01 -5.049862001598E-02  1.527059427137E-01
  3.488066667308E-01  3.488066604174E-01 -2.303495802506E-01
  1.527059208167E-01  1.527059350153E-01 -5.049862545784E-02
  4.359017039881E-08  5.931441444713E-08  2.780460317172E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.561957358538E-08  5.057173214803E-10 -4.470273952446E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.494224724511                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.137602622925                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.494224724511                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.315407584849E-03 -6.033948257796E-05 -6.033948148887E-05
 -6.033948076427E-05 -2.315407590315E-03 -6.033947920768E-05
 -6.033948241302E-05 -6.033947937421E-05 -2.315407572445E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343107594323E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.317452954421E-03 -6.096066234795E-05 -6.096066132741E-05
 -6.096066053426E-05 -2.317452959870E-03 -6.096065902111E-05
 -6.096066225156E-05 -6.096065918763E-05 -2.317452942024E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343410686460E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="14">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00001086                               "
     y3="   -0.00001086                               "
     z3="   -0.00001086                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35751086                               "
     y3="    1.35751086                               "
     z3="    1.35751086                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00074255                               "
     y3="    2.71560153                               "
     z3="    2.71560153                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36132754                               "
     y3="    4.07286483                               "
     z3="    4.07286483                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71560153                               "
     y3="    0.00074255                               "
     z3="    2.71560153                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07286483                               "
     y3="    1.36132754                               "
     z3="    4.07286483                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71560153                               "
     y3="    2.71560153                               "
     z3="    0.00074255                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07286483                               "
     y3="    4.07286483                               "
     z3="    1.36132754                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43766533                               "
     y3="    0.00265680                               "
     z3="    0.00265680                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77983467                               "
     y3="    1.35484320                               "
     z3="    1.35484320                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43404817                               "
     y3="    2.71160649                               "
     z3="    2.71160649                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80719499                               "
     y3="    4.04330517                               "
     z3="    4.04330517                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14400526                               "
     y3="    0.00104519                               "
     z3="    2.71292772                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50457228                               "
     y3="    1.35645481                               "
     z3="    4.07349474                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14400526                               "
     y3="    2.71292772                               "
     z3="    0.00104519                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50457228                               "
     y3="    4.07349474                               "
     z3="    1.35645481                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00265680                               "
     y3="    5.43766533                               "
     z3="    0.00265680                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35484320                               "
     y3="    6.77983467                               "
     z3="    1.35484320                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00104519                               "
     y3="    8.14400526                               "
     z3="    2.71292772                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35645481                               "
     y3="    9.50457228                               "
     z3="    4.07349474                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71160648                               "
     y3="    5.43404817                               "
     z3="    2.71160649                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.04330517                               "
     y3="    6.80719499                               "
     z3="    4.04330517                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71292772                               "
     y3="    8.14400526                               "
     z3="    0.00104519                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07349474                               "
     y3="    9.50457228                               "
     z3="    1.35645481                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00265680                               "
     y3="    0.00265680                               "
     z3="    5.43766533                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35484320                               "
     y3="    1.35484320                               "
     z3="    6.77983467                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00104519                               "
     y3="    2.71292772                               "
     z3="    8.14400526                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35645481                               "
     y3="    4.07349474                               "
     z3="    9.50457228                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71292772                               "
     y3="    0.00104519                               "
     z3="    8.14400526                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07349474                               "
     y3="    1.35645481                               "
     z3="    9.50457228                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71160648                               "
     y3="    2.71160648                               "
     z3="    5.43404817                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.04330517                               "
     y3="    4.04330517                               "
     z3="    6.80719499                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43017740                               "
     y3="    5.43017740                               "
     z3="    0.00070979                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78732260                               "
     y3="    6.78732260                               "
     z3="    1.35679021                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43555075                               "
     y3="    8.14384555                               "
     z3="    2.71331232                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78194925                               "
     y3="    9.50418768                               "
     z3="    4.07365445                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14384555                               "
     y3="    5.43555075                               "
     z3="    2.71331232                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50418768                               "
     y3="    6.78194925                               "
     z3="    4.07365445                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14463517                               "
     y3="    8.14463517                               "
     z3="   -0.00382754                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50189847                               "
     y3="    9.50189847                               "
     z3="    1.35675745                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43017740                               "
     y3="    0.00070979                               "
     z3="    5.43017740                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78732260                               "
     y3="    1.35679021                               "
     z3="    6.78732260                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43555075                               "
     y3="    2.71331232                               "
     z3="    8.14384555                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78194925                               "
     y3="    4.07365445                               "
     z3="    9.50418768                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14463517                               "
     y3="   -0.00382754                               "
     z3="    8.14463517                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50189847                               "
     y3="    1.35675745                               "
     z3="    9.50189847                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14384555                               "
     y3="    2.71331232                               "
     z3="    5.43555075                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50418768                               "
     y3="    4.07365445                               "
     z3="    6.78194925                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00070979                               "
     y3="    5.43017740                               "
     z3="    5.43017740                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35679021                               "
     y3="    6.78732260                               "
     z3="    6.78732260                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00382754                               "
     y3="    8.14463517                               "
     z3="    8.14463517                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35675745                               "
     y3="    9.50189847                               "
     z3="    9.50189847                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71331232                               "
     y3="    5.43555075                               "
     z3="    8.14384555                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07365445                               "
     y3="    6.78194925                               "
     z3="    9.50418768                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71331232                               "
     y3="    8.14384555                               "
     z3="    5.43555075                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07365445                               "
     y3="    9.50418768                               "
     z3="    6.78194925                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.14037399                               "
     y3="    5.14037399                               "
     z3="    5.14037399                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.07712601                               "
     y3="    7.07712601                               "
     z3="    7.07712601                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41030501                               "
     y3="    8.17419483                               "
     z3="    8.17419483                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78345183                               "
     y3="    9.50589351                               "
     z3="    9.50589351                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.17419483                               "
     y3="    5.41030501                               "
     z3="    8.17419483                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50589351                               "
     y3="    6.78345183                               "
     z3="    9.50589352                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.17419483                               "
     y3="    8.17419483                               "
     z3="    5.41030501                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50589351                               "
     y3="    9.50589352                               "
     z3="    6.78345183                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7705322                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0038074                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0560856                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7727619                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8074192                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4643066                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7654959                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0048076                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1462885                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7707629                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8054203                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4349132                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7737223                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0033808                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0091945                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7731387                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8077960                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4568143                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7731459                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003723                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0046692                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7731427                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8078001                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4567809                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7731440                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002564                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003179                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7731435                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8078008                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4569687                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.773144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.807801                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.182494                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.456969                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.223697264140E-04 -4.223798471354E-04 -4.223801561333E-04
  4.223900501113E-04  4.223770615580E-04  4.223687101190E-04
  3.369543096915E-03  1.342972281484E-02  1.342972831708E-02
  4.607751900493E-02  1.319132798916E-02  1.319131724995E-02
  1.342972244249E-02  3.369536820158E-03  1.342972845035E-02
  1.319133401759E-02  4.607753945714E-02  1.319133252300E-02
  1.342971700228E-02  1.342972097828E-02  3.369550972465E-03
  1.319133728023E-02  1.319133920427E-02  4.607754405679E-02
  1.480475080052E-02  3.698621895022E-02  3.698622601292E-02
 -1.480474294115E-02 -3.698622303755E-02 -3.698622329163E-02
  3.495818031486E-02 -1.475684675863E-01 -1.475684695741E-01
  1.602751328056E-01 -3.060888893699E-01 -3.060888843954E-01
 -3.782537973627E-02  2.461064857522E-02 -2.042019796354E-02
  2.042020754998E-02 -2.461064362743E-02  3.782538739952E-02
 -3.782536544191E-02 -2.042022096041E-02  2.461065150368E-02
  2.042020808249E-02  3.782539000776E-02 -2.461064104369E-02
  3.698621642972E-02  1.480474357318E-02  3.698621670567E-02
 -3.698622700267E-02 -1.480473243197E-02 -3.698622986470E-02
  2.461063124032E-02 -3.782539252009E-02 -2.042019923398E-02
 -2.461063584302E-02  2.042021514426E-02  3.782538931757E-02
 -1.475684683037E-01  3.495814653391E-02 -1.475684675529E-01
 -3.060888759297E-01  1.602751554458E-01 -3.060888932315E-01
 -2.042021074439E-02 -3.782537963405E-02  2.461066045791E-02
  3.782538289069E-02  2.042020728709E-02 -2.461064730388E-02
  3.698622796150E-02  3.698621264963E-02  1.480474222467E-02
 -3.698622888293E-02 -3.698621456474E-02 -1.480473797416E-02
  2.461064356450E-02 -2.042020877525E-02 -3.782538797306E-02
 -2.461066147587E-02  3.782537213511E-02  2.042020606588E-02
 -2.042020581100E-02  2.461064078676E-02 -3.782539454518E-02
  3.782537921823E-02 -2.461064257865E-02  2.042020536233E-02
 -1.475685012724E-01 -1.475684979808E-01  3.495817953646E-02
 -3.060888854323E-01 -3.060888847003E-01  1.602751309500E-01
 -1.023829519827E-02 -1.023829363794E-02  3.622626533239E-02
  1.023830813204E-02  1.023828743057E-02 -3.622625551638E-02
  4.231290831274E-02  4.032396938773E-02 -6.321929641492E-02
 -4.231291242700E-02  6.321931343886E-02 -4.032396492335E-02
  4.032395901956E-02  4.231290475305E-02 -6.321931081871E-02
  6.321931796858E-02 -4.231289761518E-02 -4.032397260279E-02
 -1.319132732860E-02 -1.319133430301E-02 -4.607753588329E-02
 -1.342972829839E-02 -1.342971662148E-02 -3.369547513276E-03
 -1.023828639294E-02  3.622626071937E-02 -1.023830731960E-02
  1.023830961218E-02 -3.622626190410E-02  1.023828484026E-02
  4.231290979977E-02 -6.321930812044E-02  4.032397125989E-02
 -4.231291294827E-02 -4.032394913668E-02  6.321929851092E-02
 -1.319133155659E-02 -4.607753996753E-02 -1.319133241647E-02
 -1.342972594641E-02 -3.369541865464E-03 -1.342972438481E-02
  4.032396542135E-02 -6.321931298411E-02  4.231291212806E-02
  6.321931083395E-02 -4.032397128275E-02 -4.231291358722E-02
  3.622626591041E-02 -1.023829901307E-02 -1.023830018324E-02
 -3.622627785607E-02  1.023830187942E-02  1.023829676425E-02
 -4.607753405193E-02 -1.319134194332E-02 -1.319133900900E-02
 -3.369552444016E-03 -1.342971730884E-02 -1.342972520656E-02
 -6.321930485466E-02  4.231291277732E-02  4.032396181864E-02
 -4.032395619080E-02 -4.231290899792E-02  6.321929853962E-02
 -6.321930521019E-02  4.032396557581E-02  4.231291566357E-02
 -4.032396621471E-02  6.321931530886E-02 -4.231289831198E-02
  4.371805561172E-01  4.371805625792E-01  4.371805384172E-01
 -4.371806332787E-01 -4.371806487125E-01 -4.371806540848E-01
 -1.602751075226E-01  3.060888861867E-01  3.060888851710E-01
 -3.495819186148E-02  1.475684812256E-01  1.475684793156E-01
  3.060889127524E-01 -1.602751324026E-01  3.060888822328E-01
  1.475684702824E-01 -3.495818366408E-02  1.475684752584E-01
  3.060888682581E-01  3.060888806085E-01 -1.602751272812E-01
  1.475684717808E-01  1.475684858208E-01 -3.495817583477E-02
  5.130496069097E-08  7.266345777153E-08  4.177807362514E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.134068427568E-09 -2.132600773586E-08 -6.254890665247E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.437180654085                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.121024391262                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.437180654085                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.313237010866E-03 -7.062974632006E-05 -7.062975479397E-05
 -7.062974377356E-05 -2.313237020695E-03 -7.062974733686E-05
 -7.062975754058E-05 -7.062974980974E-05 -2.313236994542E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342785948850E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.316021757935E-03 -7.149712944895E-05 -7.149713800463E-05
 -7.149712690245E-05 -2.316021767741E-03 -7.149713051649E-05
 -7.149714075124E-05 -7.149713298938E-05 -2.316021741612E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343198605296E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="15">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000094                               "
     y3="    0.00000094                               "
     z3="    0.00000094                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35749906                               "
     y3="    1.35749906                               "
     z3="    1.35749906                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00076554                               "
     y3="    2.71568040                               "
     z3="    2.71568040                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36162580                               "
     y3="    4.07297947                               "
     z3="    4.07297947                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71568040                               "
     y3="    0.00076554                               "
     z3="    2.71568040                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07297947                               "
     y3="    1.36162580                               "
     z3="    4.07297947                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71568040                               "
     y3="    2.71568040                               "
     z3="    0.00076554                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07297947                               "
     y3="    4.07297947                               "
     z3="    1.36162580                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43788115                               "
     y3="    0.00284128                               "
     z3="    0.00284128                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77961885                               "
     y3="    1.35465872                               "
     z3="    1.35465872                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43445929                               "
     y3="    2.71056671                               "
     z3="    2.71056671                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80892084                               "
     y3="    4.04085692                               "
     z3="    4.04085692                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14374790                               "
     y3="    0.00119656                               "
     z3="    2.71279344                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50470656                               "
     y3="    1.35630344                               "
     z3="    4.07375210                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14374790                               "
     y3="    2.71279344                               "
     z3="    0.00119656                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50470656                               "
     y3="    4.07375210                               "
     z3="    1.35630344                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00284128                               "
     y3="    5.43788115                               "
     z3="    0.00284128                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35465872                               "
     y3="    6.77961885                               "
     z3="    1.35465872                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00119656                               "
     y3="    8.14374790                               "
     z3="    2.71279344                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35630344                               "
     y3="    9.50470656                               "
     z3="    4.07375210                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71056671                               "
     y3="    5.43445929                               "
     z3="    2.71056671                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.04085692                               "
     y3="    6.80892084                               "
     z3="    4.04085692                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71279344                               "
     y3="    8.14374790                               "
     z3="    0.00119656                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07375210                               "
     y3="    9.50470656                               "
     z3="    1.35630344                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00284128                               "
     y3="    0.00284128                               "
     z3="    5.43788115                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35465872                               "
     y3="    1.35465872                               "
     z3="    6.77961885                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00119656                               "
     y3="    2.71279344                               "
     z3="    8.14374790                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35630344                               "
     y3="    4.07375210                               "
     z3="    9.50470656                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71279344                               "
     y3="    0.00119656                               "
     z3="    8.14374790                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07375210                               "
     y3="    1.35630344                               "
     z3="    9.50470656                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71056671                               "
     y3="    2.71056671                               "
     z3="    5.43445929                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.04085692                               "
     y3="    4.04085692                               "
     z3="    6.80892084                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43009245                               "
     y3="    5.43009245                               "
     z3="    0.00096741                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78740755                               "
     y3="    6.78740755                               "
     z3="    1.35653259                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43583411                               "
     y3="    8.14404595                               "
     z3="    2.71295875                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78166589                               "
     y3="    9.50454125                               "
     z3="    4.07345405                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14404595                               "
     y3="    5.43583411                               "
     z3="    2.71295875                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50454125                               "
     y3="    6.78166589                               "
     z3="    4.07345405                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14452053                               "
     y3="    8.14452053                               "
     z3="   -0.00412580                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50181960                               "
     y3="    9.50181960                               "
     z3="    1.35673446                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43009245                               "
     y3="    0.00096741                               "
     z3="    5.43009245                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78740755                               "
     y3="    1.35653259                               "
     z3="    6.78740755                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43583411                               "
     y3="    2.71295875                               "
     z3="    8.14404595                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78166589                               "
     y3="    4.07345405                               "
     z3="    9.50454125                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14452053                               "
     y3="   -0.00412580                               "
     z3="    8.14452053                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50181960                               "
     y3="    1.35673446                               "
     z3="    9.50181960                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14404595                               "
     y3="    2.71295875                               "
     z3="    5.43583411                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50454125                               "
     y3="    4.07345405                               "
     z3="    6.78166589                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00096741                               "
     y3="    5.43009245                               "
     z3="    5.43009245                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35653259                               "
     y3="    6.78740755                               "
     z3="    6.78740755                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00412580                               "
     y3="    8.14452053                               "
     z3="    8.14452053                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35673446                               "
     y3="    9.50181960                               "
     z3="    9.50181960                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71295875                               "
     y3="    5.43583411                               "
     z3="    8.14404595                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07345405                               "
     y3="    6.78166589                               "
     z3="    9.50454125                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71295875                               "
     y3="    8.14404595                               "
     z3="    5.43583411                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07345405                               "
     y3="    9.50454125                               "
     z3="    6.78166589                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.14392236                               "
     y3="    5.14392236                               "
     z3="    5.14392236                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.07357764                               "
     y3="    7.07357764                               "
     z3="    7.07357764                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40857916                               "
     y3="    8.17664308                               "
     z3="    8.17664308                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78304071                               "
     y3="    9.50693329                               "
     z3="    9.50693329                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.17664308                               "
     y3="    5.40857916                               "
     z3="    8.17664308                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50693329                               "
     y3="    6.78304071                               "
     z3="    9.50693329                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.17664308                               "
     y3="    8.17664308                               "
     z3="    5.40857916                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50693329                               "
     y3="    9.50693329                               "
     z3="    6.78304071                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7887603                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0046374                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0718866                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7938098                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8284672                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4469500                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7811975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0060634                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1934211                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7903100                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8249673                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4089256                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7954202                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0042959                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0112829                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7944215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8290788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4373629                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7944320                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004495                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0057623                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7944274                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8290847                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4373476                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7944293                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003206                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003445                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7944286                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8290859                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4375850                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.794429                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.829086                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.177810                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.437585                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -1.783795224972E-03 -1.783774545139E-03 -1.783777058271E-03
  1.783771221629E-03  1.783784207204E-03  1.783801994262E-03
  3.116344571765E-03  1.423841562029E-02  1.423842360107E-02
  4.495848348655E-02  1.044366414220E-02  1.044370305826E-02
  1.423841690639E-02  3.116354517440E-03  1.423841870042E-02
  1.044367507160E-02  4.495850496399E-02  1.044368610306E-02
  1.423841133734E-02  1.423842546556E-02  3.116343877764E-03
  1.044369562100E-02  1.044368172450E-02  4.495851215674E-02
 -8.865679875595E-03  3.316426349601E-02  3.316428131518E-02
  8.865697868453E-03 -3.316428960801E-02 -3.316428347844E-02
  1.664175158795E-02 -1.413114865955E-01 -1.413114888027E-01
  1.136375654231E-01 -2.659223518275E-01 -2.659223483489E-01
 -3.557476067707E-02  2.508871908726E-02 -1.930450270371E-02
  1.930450586142E-02 -2.508871368336E-02  3.557474501418E-02
 -3.557476014628E-02 -1.930450769631E-02  2.508871317412E-02
  1.930451834876E-02  3.557475845245E-02 -2.508871648276E-02
  3.316425808830E-02 -8.865703279826E-03  3.316430004394E-02
 -3.316425057645E-02  8.865701862550E-03 -3.316428252085E-02
  2.508873137050E-02 -3.557475613586E-02 -1.930450180592E-02
 -2.508872088391E-02  1.930449888508E-02  3.557475016546E-02
 -1.413115089336E-01  1.664176488912E-02 -1.413115124795E-01
 -2.659223380100E-01  1.136375662072E-01 -2.659223441790E-01
 -1.930452326247E-02 -3.557476079436E-02  2.508872052434E-02
  3.557475857732E-02  1.930452053501E-02 -2.508870845028E-02
  3.316426258350E-02  3.316426575061E-02 -8.865693675808E-03
 -3.316428891650E-02 -3.316425578138E-02  8.865696684806E-03
  2.508869589941E-02 -1.930453265202E-02 -3.557476313223E-02
 -2.508870689715E-02  3.557476407932E-02  1.930450729758E-02
 -1.930452406049E-02  2.508870996305E-02 -3.557474951373E-02
  3.557475173493E-02 -2.508871878245E-02  1.930450246690E-02
 -1.413115077555E-01 -1.413114951701E-01  1.664173693994E-02
 -2.659223433198E-01 -2.659223444495E-01  1.136375695760E-01
 -8.795871425418E-03 -8.795863987176E-03  3.435774227643E-02
  8.795882563885E-03  8.795864338287E-03 -3.435775606616E-02
  4.024146391830E-02  4.430644387463E-02 -6.828602549757E-02
 -4.024147472462E-02  6.828602222100E-02 -4.430643191935E-02
  4.430641753262E-02  4.024146747081E-02 -6.828603060698E-02
  6.828602430839E-02 -4.024145145739E-02 -4.430644016226E-02
 -1.044369769519E-02 -1.044366685731E-02 -4.495850180147E-02
 -1.423842533080E-02 -1.423842148104E-02 -3.116334011005E-03
 -8.795860100131E-03  3.435775180057E-02 -8.795872000302E-03
  8.795862915512E-03 -3.435775975204E-02  8.795866151086E-03
  4.024147802933E-02 -6.828602529141E-02  4.430644485973E-02
 -4.024148137088E-02 -4.430642209292E-02  6.828603020712E-02
 -1.044368401203E-02 -4.495850581777E-02 -1.044368184785E-02
 -1.423841747099E-02 -3.116349793496E-03 -1.423842413927E-02
  4.430642394902E-02 -6.828603323819E-02  4.024147883133E-02
  6.828602346460E-02 -4.430643334047E-02 -4.024146619868E-02
  3.435776246757E-02 -8.795882271860E-03 -8.795886878182E-03
 -3.435774786166E-02  8.795874067233E-03  8.795877636401E-03
 -4.495851635618E-02 -1.044368120236E-02 -1.044368519892E-02
 -3.116331808685E-03 -1.423842222759E-02 -1.423841723472E-02
 -6.828603429099E-02  4.024147799649E-02  4.430644231197E-02
 -4.430641939629E-02 -4.024148247694E-02  6.828602941622E-02
 -6.828602966048E-02  4.430645323956E-02  4.024147574091E-02
 -4.430643698198E-02  6.828601989311E-02 -4.024148102750E-02
  3.749904604517E-01  3.749904596905E-01  3.749904476701E-01
 -3.749905286585E-01 -3.749905473453E-01 -3.749905479872E-01
 -1.136375829089E-01  2.659223382780E-01  2.659223480212E-01
 -1.664174535672E-02  1.413115156730E-01  1.413115130430E-01
  2.659223466971E-01 -1.136375541091E-01  2.659223473452E-01
  1.413115006942E-01 -1.664176064046E-02  1.413115026959E-01
  2.659223427181E-01  2.659223611385E-01 -1.136375606054E-01
  1.413115048674E-01  1.413115026231E-01 -1.664175971448E-02
  4.487239333903E-08  6.037730415198E-08  3.296480096410E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.589401154806E-07  2.214679357212E-08  1.633604439457E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.374990547987                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.105607846745                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.374990547987                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.320168995558E-03 -8.599007223237E-05 -8.599007461928E-05
 -8.599007241171E-05 -2.320169001150E-03 -8.599007470167E-05
 -8.599007282553E-05 -8.599007386836E-05 -2.320168980826E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.343813161642E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.323708732563E-03 -8.715025000985E-05 -8.715025248562E-05
 -8.715025018919E-05 -2.323708738154E-03 -8.715025253310E-05
 -8.715025069187E-05 -8.715025169979E-05 -2.323708717835E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344337695922E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="16">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000909                               "
     y3="    0.00000909                               "
     z3="    0.00000909                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35749091                               "
     y3="    1.35749091                               "
     z3="    1.35749091                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00079471                               "
     y3="    2.71578760                               "
     z3="    2.71578760                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36201337                               "
     y3="    4.07311465                               "
     z3="    4.07311465                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71578760                               "
     y3="    0.00079471                               "
     z3="    2.71578760                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07311465                               "
     y3="    1.36201337                               "
     z3="    4.07311465                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71578760                               "
     y3="    2.71578760                               "
     z3="    0.00079471                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07311465                               "
     y3="    4.07311465                               "
     z3="    1.36201337                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43807876                               "
     y3="    0.00309219                               "
     z3="    0.00309219                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77942124                               "
     y3="    1.35440781                               "
     z3="    1.35440781                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43490218                               "
     y3="    2.70924695                               "
     z3="    2.70924695                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81086717                               "
     y3="    4.03788396                               "
     z3="    4.03788396                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14341997                               "
     y3="    0.00139781                               "
     z3="    2.71262083                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50487917                               "
     y3="    1.35610219                               "
     z3="    4.07408003                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14341997                               "
     y3="    2.71262083                               "
     z3="    0.00139781                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50487917                               "
     y3="    4.07408003                               "
     z3="    1.35610219                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00309219                               "
     y3="    5.43807876                               "
     z3="    0.00309219                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35440781                               "
     y3="    6.77942124                               "
     z3="    1.35440781                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00139781                               "
     y3="    8.14341997                               "
     z3="    2.71262083                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35610219                               "
     y3="    9.50487917                               "
     z3="    4.07408003                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70924695                               "
     y3="    5.43490218                               "
     z3="    2.70924695                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.03788396                               "
     y3="    6.81086717                               "
     z3="    4.03788396                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71262083                               "
     y3="    8.14341997                               "
     z3="    0.00139781                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07408003                               "
     y3="    9.50487917                               "
     z3="    1.35610219                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00309219                               "
     y3="    0.00309219                               "
     z3="    5.43807876                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35440781                               "
     y3="    1.35440781                               "
     z3="    6.77942124                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00139781                               "
     y3="    2.71262083                               "
     z3="    8.14341997                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35610219                               "
     y3="    4.07408003                               "
     z3="    9.50487917                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71262083                               "
     y3="    0.00139781                               "
     z3="    8.14341997                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07408003                               "
     y3="    1.35610219                               "
     z3="    9.50487917                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70924695                               "
     y3="    2.70924695                               "
     z3="    5.43490218                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.03788396                               "
     y3="    4.03788396                               "
     z3="    6.81086717                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42999018                               "
     y3="    5.42999018                               "
     z3="    0.00129310                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78750982                               "
     y3="    6.78750982                               "
     z3="    1.35620690                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43619734                               "
     y3="    8.14433478                               "
     z3="    2.71246919                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78130266                               "
     y3="    9.50503081                               "
     z3="    4.07316522                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14433478                               "
     y3="    5.43619734                               "
     z3="    2.71246919                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50503081                               "
     y3="    6.78130266                               "
     z3="    4.07316522                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14438535                               "
     y3="    8.14438535                               "
     z3="   -0.00451337                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50171240                               "
     y3="    9.50171240                               "
     z3="    1.35670529                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42999018                               "
     y3="    0.00129310                               "
     z3="    5.42999018                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78750982                               "
     y3="    1.35620690                               "
     z3="    6.78750982                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43619734                               "
     y3="    2.71246919                               "
     z3="    8.14433478                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78130266                               "
     y3="    4.07316522                               "
     z3="    9.50503081                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14438535                               "
     y3="   -0.00451337                               "
     z3="    8.14438535                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50171240                               "
     y3="    1.35670529                               "
     z3="    9.50171240                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14433478                               "
     y3="    2.71246919                               "
     z3="    5.43619734                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50503081                               "
     y3="    4.07316522                               "
     z3="    6.78130266                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00129310                               "
     y3="    5.42999018                               "
     z3="    5.42999018                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35620690                               "
     y3="    6.78750982                               "
     z3="    6.78750982                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00451337                               "
     y3="    8.14438535                               "
     z3="    8.14438535                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35670529                               "
     y3="    9.50171240                               "
     z3="    9.50171240                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71246919                               "
     y3="    5.43619734                               "
     z3="    8.14433478                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07316522                               "
     y3="    6.78130266                               "
     z3="    9.50503081                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71246919                               "
     y3="    8.14433478                               "
     z3="    5.43619734                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07316522                               "
     y3="    9.50503081                               "
     z3="    6.78130266                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.14821024                               "
     y3="    5.14821024                               "
     z3="    5.14821024                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.06928976                               "
     y3="    7.06928976                               "
     z3="    7.06928976                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40663283                               "
     y3="    8.17961604                               "
     z3="    8.17961604                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78259782                               "
     y3="    9.50825305                               "
     z3="    9.50825305                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.17961604                               "
     y3="    5.40663283                               "
     z3="    8.17961604                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50825305                               "
     y3="    6.78259782                               "
     z3="    9.50825305                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.17961604                               "
     y3="    8.17961604                               "
     z3="    5.40663283                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50825305                               "
     y3="    9.50825305                               "
     z3="    6.78259782                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8051433                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0057494                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0929199                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8147234                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8493807                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4266316                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7922826                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0077054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2638187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8084426                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8430999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3769094                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8174886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0055060                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0137634                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8157371                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8503944                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4142318                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8157522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005386                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0070759                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8157456                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8504029                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4142421                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8157484                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003973                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003678                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8157473                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8504046                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4145394                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.815747                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.850405                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.174066                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.414539                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -3.330465894135E-03 -3.330459845169E-03 -3.330453699336E-03
  3.330448694175E-03  3.330463948521E-03  3.330467471308E-03
  2.650699265451E-03  1.516008367303E-02  1.516008598920E-02
  4.267234244391E-02  6.909181803110E-03  6.909174062317E-03
  1.516007673240E-02  2.650691494719E-03  1.516008199816E-02
  6.909183425301E-03  4.267234735664E-02  6.909176460148E-03
  1.516007875007E-02  1.516007321794E-02  2.650699130237E-03
  6.909184515574E-03  6.909179727990E-03  4.267236106646E-02
 -3.383538282968E-02  2.849089384019E-02  2.849090371988E-02
  3.383537337402E-02 -2.849090267796E-02 -2.849089339185E-02
 -3.616763593634E-02 -1.015617259300E-01 -1.015617185709E-01
  6.026922311514E-02 -2.173704331561E-01 -2.173704295017E-01
 -3.283682578423E-02  2.634817973539E-02 -1.770693823700E-02
  1.770694586418E-02 -2.634818034534E-02  3.283683714454E-02
 -3.283682397000E-02 -1.770694046185E-02  2.634818322633E-02
  1.770693623912E-02  3.283682394157E-02 -2.634817286445E-02
  2.849090746813E-02 -3.383537349602E-02  2.849090682073E-02
 -2.849089495940E-02  3.383536965347E-02 -2.849088398287E-02
  2.634817195578E-02 -3.283683093626E-02 -1.770694755280E-02
 -2.634817918764E-02  1.770694683549E-02  3.283683899577E-02
 -1.015617291713E-01 -3.616764347348E-02 -1.015617002047E-01
 -2.173704396642E-01  6.026922911143E-02 -2.173704335508E-01
 -1.770692467021E-02 -3.283682347873E-02  2.634817758381E-02
  3.283683003112E-02  1.770693874873E-02 -2.634818231261E-02
  2.849091135418E-02  2.849091378398E-02 -3.383539323086E-02
 -2.849091768384E-02 -2.849091266970E-02  3.383537809506E-02
  2.634817749327E-02 -1.770694328428E-02 -3.283682573759E-02
 -2.634818226736E-02  3.283683354987E-02  1.770693112354E-02
 -1.770694339075E-02  2.634817335941E-02 -3.283683156359E-02
  3.283684149036E-02 -2.634818065054E-02  1.770693471846E-02
 -1.015617212504E-01 -1.015616891529E-01 -3.616763248903E-02
 -2.173704293626E-01 -2.173704434108E-01  6.026921426552E-02
 -7.417031723831E-03 -7.417025391844E-03  3.243493482730E-02
  7.417062577619E-03  7.417046616779E-03 -3.243491684096E-02
  3.676858675654E-02  4.757877385093E-02 -7.089283285692E-02
 -3.676859724497E-02  7.089282430105E-02 -4.757877520936E-02
  4.757877259568E-02  3.676859448003E-02 -7.089282685510E-02
  7.089282699407E-02 -3.676859232763E-02 -4.757876979056E-02
 -6.909168090670E-03 -6.909178989884E-03 -4.267234989030E-02
 -1.516008003409E-02 -1.516007959298E-02 -2.650699210762E-03
 -7.417072010798E-03  3.243491470268E-02 -7.417070991521E-03
  7.417072692948E-03 -3.243491704432E-02  7.417070817727E-03
  3.676858409373E-02 -7.089281905518E-02  4.757878303788E-02
 -3.676859235935E-02 -4.757877887339E-02  7.089282235599E-02
 -6.909185049444E-03 -4.267235114967E-02 -6.909178643021E-03
 -1.516007493759E-02 -2.650701100555E-03 -1.516009387270E-02
  4.757877785196E-02 -7.089283040450E-02  3.676858784350E-02
  7.089282908180E-02 -4.757877540819E-02 -3.676858447281E-02
  3.243491994828E-02 -7.417062772444E-03 -7.417067285739E-03
 -3.243494563137E-02  7.417036649054E-03  7.417030954736E-03
 -4.267235051782E-02 -6.909176979914E-03 -6.909171521250E-03
 -2.650705100341E-03 -1.516007756504E-02 -1.516008288727E-02
 -7.089281278242E-02  3.676858360329E-02  4.757878806763E-02
 -4.757877754614E-02 -3.676859215610E-02  7.089282897945E-02
 -7.089281956359E-02  4.757878510479E-02  3.676857741690E-02
 -4.757878690179E-02  7.089281714263E-02 -3.676858365399E-02
  2.991866181065E-01  2.991866187708E-01  2.991866147956E-01
 -2.991866705555E-01 -2.991866889528E-01 -2.991866885789E-01
 -6.026920510102E-02  2.173704448522E-01  2.173704382034E-01
  3.616764543146E-02  1.015617162560E-01  1.015617184997E-01
  2.173704420528E-01 -6.026920449055E-02  2.173704261153E-01
  1.015616966144E-01  3.616763697828E-02  1.015617411985E-01
  2.173704376030E-01  2.173704422568E-01 -6.026920340758E-02
  1.015617006651E-01  1.015617334083E-01  3.616763122688E-02
  3.865219898789E-08  5.160033174820E-08  3.284048661580E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.724256132901E-08  9.131340025215E-09  4.619336044624E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.299186688953                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.854602005671E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.299186688953                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.339699751740E-03 -9.844193662162E-05 -9.844193887181E-05
 -9.844193710010E-05 -2.339699757895E-03 -9.844193381863E-05
 -9.844193885092E-05 -9.844193236334E-05 -2.339699736772E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346707317668E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344041118022E-03 -9.995404579116E-05 -9.995404812818E-05
 -9.995404626964E-05 -2.344041124196E-03 -9.995404304707E-05
 -9.995404810729E-05 -9.995404159178E-05 -2.344041103071E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347350641010E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="17">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000819                               "
     y3="    0.00000819                               "
     z3="    0.00000819                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35749181                               "
     y3="    1.35749181                               "
     z3="    1.35749181                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00083096                               "
     y3="    2.71593548                               "
     z3="    2.71593548                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36251523                               "
     y3="    4.07326807                               "
     z3="    4.07326807                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71593548                               "
     y3="    0.00083096                               "
     z3="    2.71593548                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07326807                               "
     y3="    1.36251523                               "
     z3="    4.07326807                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71593548                               "
     y3="    2.71593548                               "
     z3="    0.00083096                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07326807                               "
     y3="    4.07326807                               "
     z3="    1.36251523                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43818434                               "
     y3="    0.00341977                               "
     z3="    0.00341977                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77931566                               "
     y3="    1.35408023                               "
     z3="    1.35408023                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43524733                               "
     y3="    2.70765502                               "
     z3="    2.70765502                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81296874                               "
     y3="    4.03433308                               "
     z3="    4.03433308                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14300422                               "
     y3="    0.00166968                               "
     z3="    2.71240082                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50509918                               "
     y3="    1.35583032                               "
     z3="    4.07449578                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14300422                               "
     y3="    2.71240082                               "
     z3="    0.00166968                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50509918                               "
     y3="    4.07449578                               "
     z3="    1.35583032                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00341977                               "
     y3="    5.43818434                               "
     z3="    0.00341977                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35408023                               "
     y3="    6.77931566                               "
     z3="    1.35408023                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00166968                               "
     y3="    8.14300422                               "
     z3="    2.71240082                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35583032                               "
     y3="    9.50509918                               "
     z3="    4.07449578                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70765502                               "
     y3="    5.43524733                               "
     z3="    2.70765502                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.03433308                               "
     y3="    6.81296874                               "
     z3="    4.03433308                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71240082                               "
     y3="    8.14300422                               "
     z3="    0.00166968                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07449578                               "
     y3="    9.50509918                               "
     z3="    1.35583032                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00341977                               "
     y3="    0.00341977                               "
     z3="    5.43818434                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35408023                               "
     y3="    1.35408023                               "
     z3="    6.77931566                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00166968                               "
     y3="    2.71240082                               "
     z3="    8.14300422                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35583032                               "
     y3="    4.07449578                               "
     z3="    9.50509918                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71240082                               "
     y3="    0.00166968                               "
     z3="    8.14300422                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07449578                               "
     y3="    1.35583032                               "
     z3="    9.50509918                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70765502                               "
     y3="    2.70765502                               "
     z3="    5.43524733                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.03433308                               "
     y3="    4.03433308                               "
     z3="    6.81296874                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42986822                               "
     y3="    5.42986822                               "
     z3="    0.00170544                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78763178                               "
     y3="    6.78763178                               "
     z3="    1.35579457                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43665897                               "
     y3="    8.14475163                               "
     z3="    2.71178913                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78084103                               "
     y3="    9.50571087                               "
     z3="    4.07274837                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14475163                               "
     y3="    5.43665897                               "
     z3="    2.71178913                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50571087                               "
     y3="    6.78084103                               "
     z3="    4.07274837                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14423193                               "
     y3="    8.14423193                               "
     z3="   -0.00501523                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50156452                               "
     y3="    9.50156452                               "
     z3="    1.35666904                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42986822                               "
     y3="    0.00170543                               "
     z3="    5.42986822                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78763178                               "
     y3="    1.35579457                               "
     z3="    6.78763178                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43665897                               "
     y3="    2.71178913                               "
     z3="    8.14475163                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78084103                               "
     y3="    4.07274837                               "
     z3="    9.50571087                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14423193                               "
     y3="   -0.00501523                               "
     z3="    8.14423193                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50156452                               "
     y3="    1.35666904                               "
     z3="    9.50156452                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14475163                               "
     y3="    2.71178913                               "
     z3="    5.43665897                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50571087                               "
     y3="    4.07274837                               "
     z3="    6.78084103                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00170543                               "
     y3="    5.42986822                               "
     z3="    5.42986822                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35579456                               "
     y3="    6.78763178                               "
     z3="    6.78763178                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00501523                               "
     y3="    8.14423193                               "
     z3="    8.14423193                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35666904                               "
     y3="    9.50156452                               "
     z3="    9.50156452                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71178913                               "
     y3="    5.43665897                               "
     z3="    8.14475163                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07274837                               "
     y3="    6.78084103                               "
     z3="    9.50571087                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71178913                               "
     y3="    8.14475163                               "
     z3="    5.43665897                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07274837                               "
     y3="    9.50571087                               "
     z3="    6.78084103                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15329287                               "
     y3="    5.15329287                               "
     z3="    5.15329287                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.06420713                               "
     y3="    7.06420713                               "
     z3="    7.06420713                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40453126                               "
     y3="    8.18316692                               "
     z3="    8.18316692                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78225267                               "
     y3="    9.50984498                               "
     z3="    9.50984497                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.18316692                               "
     y3="    5.40453126                               "
     z3="    8.18316692                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50984498                               "
     y3="    6.78225267                               "
     z3="    9.50984498                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.18316692                               "
     y3="    8.18316692                               "
     z3="    5.40453126                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50984498                               "
     y3="    9.50984498                               "
     z3="    6.78225267                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8173047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0070029                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1179666                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8336878                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8683451                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.4031889                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7951259                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0096003                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3534880                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8228087                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8574660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3392586                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8382782                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0069235                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0163192                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8353106                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699679                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3873981                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8353311                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006283                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0084914                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8353221                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699794                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3874296                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8353261                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004819                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003735                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8353245                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699818                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3877870                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.835325                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.869982                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.172799                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.387787                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -5.019404250258E-03 -5.019407896602E-03 -5.019404934073E-03
  5.019400589727E-03  5.019402254017E-03  5.019396638614E-03
  1.801368708932E-03  1.609848455152E-02  1.609848398985E-02
  3.817216332233E-02  2.703989841275E-03  2.703989845853E-03
  1.609848824844E-02  1.801385994853E-03  1.609846836868E-02
  2.703990987130E-03  3.817217700794E-02  2.703992641444E-03
  1.609846202076E-02  1.609846439915E-02  1.801400365935E-03
  2.703997762060E-03  2.703996154404E-03  3.817218454631E-02
 -4.683983347839E-02  3.520358403891E-02  3.520357564712E-02
  4.683981258272E-02 -3.520358043577E-02 -3.520357456471E-02
 -5.821643193460E-02 -9.460322274021E-02 -9.460323066068E-02
  2.487900784056E-03 -1.627799264263E-01 -1.627799152866E-01
 -2.670017483934E-02  2.601527651010E-02 -1.563670498842E-02
  1.563670424900E-02 -2.601529951291E-02  2.670017283328E-02
 -2.670016712779E-02 -1.563670904514E-02  2.601527846180E-02
  1.563669439481E-02  2.670017147761E-02 -2.601527264859E-02
  3.520358055617E-02 -4.683981987912E-02  3.520358190065E-02
 -3.520358907843E-02  4.683983901127E-02 -3.520357189796E-02
  2.601527632162E-02 -2.670016976311E-02 -1.563672325658E-02
 -2.601529647409E-02  1.563670134633E-02  2.670018101200E-02
 -9.460322191181E-02 -5.821642862206E-02 -9.460323201656E-02
 -1.627799092776E-01  2.487904083712E-03 -1.627799219258E-01
 -1.563670182662E-02 -2.670017256627E-02  2.601528825609E-02
  2.670017246208E-02  1.563670281113E-02 -2.601528395761E-02
  3.520356878739E-02  3.520358549849E-02 -4.683983664923E-02
 -3.520357521784E-02 -3.520357447160E-02  4.683983372002E-02
  2.601528820662E-02 -1.563669574105E-02 -2.670016589768E-02
 -2.601529489297E-02  2.670017483150E-02  1.563669523756E-02
 -1.563671872841E-02  2.601529132224E-02 -2.670017315727E-02
  2.670017762279E-02 -2.601528949272E-02  1.563672003930E-02
 -9.460325944555E-02 -9.460324642223E-02 -5.821644577133E-02
 -1.627799089774E-01 -1.627799023218E-01  2.487904184490E-03
 -6.449395513788E-03 -6.449390836644E-03  3.133490421332E-02
  6.449393326078E-03  6.449396770434E-03 -3.133489663045E-02
  3.139663829643E-02  4.972384657776E-02 -7.251022255860E-02
 -3.139664043053E-02  7.251022952542E-02 -4.972384896480E-02
  4.972386163686E-02  3.139665380279E-02 -7.251022952500E-02
  7.251022752603E-02 -3.139665252601E-02 -4.972385374049E-02
 -2.703999317438E-03 -2.703994000498E-03 -3.817217747191E-02
 -1.609847581624E-02 -1.609846394046E-02 -1.801384431910E-03
 -6.449395012562E-03  3.133490197320E-02 -6.449396881604E-03
  6.449390315062E-03 -3.133489811620E-02  6.449394824622E-03
  3.139664418692E-02 -7.251024679694E-02  4.972384802999E-02
 -3.139663714451E-02 -4.972383719817E-02  7.251022852151E-02
 -2.703991215289E-03 -3.817217393514E-02 -2.703993333984E-03
 -1.609848100884E-02 -1.801365970642E-03 -1.609847508738E-02
  4.972384463504E-02 -7.251022155016E-02  3.139665073958E-02
  7.251022464308E-02 -4.972384570367E-02 -3.139664205519E-02
  3.133489880085E-02 -6.449388296412E-03 -6.449386564030E-03
 -3.133491159311E-02  6.449375968030E-03  6.449380871649E-03
 -3.817218004848E-02 -2.703988999046E-03 -2.703990990652E-03
 -1.801394942942E-03 -1.609847038817E-02 -1.609848322364E-02
 -7.251021468280E-02  3.139665105765E-02  4.972386490095E-02
 -4.972385273667E-02 -3.139665843580E-02  7.251021002242E-02
 -7.251021649733E-02  4.972386662886E-02  3.139664143308E-02
 -4.972385069043E-02  7.251022662409E-02 -3.139665959485E-02
  2.051889782725E-01  2.051889824635E-01  2.051889591645E-01
 -2.051890863956E-01 -2.051890914814E-01 -2.051890767299E-01
 -2.487896271991E-03  1.627799317270E-01  1.627799426561E-01
  5.821644622498E-02  9.460322025352E-02  9.460323369000E-02
  1.627799369933E-01 -2.487921449615E-03  1.627799151665E-01
  9.460324360819E-02  5.821644365246E-02  9.460322484037E-02
  1.627799305968E-01  1.627799420879E-01 -2.487916766729E-03
  9.460324757717E-02  9.460322724454E-02  5.821642924956E-02
  4.646019869427E-08  4.869064236202E-08  4.925268999819E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.060734805030E-07  2.122036838171E-08 -6.689830855566E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.205189091481                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.667598311149E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.205189091481                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.337475116549E-03 -1.123526885503E-04 -1.123526831823E-04
 -1.123526866127E-04 -2.337475122929E-03 -1.123526846312E-04
 -1.123526837225E-04 -1.123526841426E-04 -2.337475100619E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346377661102E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.342600964832E-03 -1.142807568907E-04 -1.142807516152E-04
 -1.142807549531E-04 -2.342600971269E-03 -1.142807530457E-04
 -1.142807521554E-04 -1.142807525572E-04 -2.342600948933E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347137232547E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="18">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00001136                               "
     y3="   -0.00001136                               "
     z3="   -0.00001136                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35751136                               "
     y3="    1.35751136                               "
     z3="    1.35751136                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00087384                               "
     y3="    2.71614269                               "
     z3="    2.71614269                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36315752                               "
     y3="    4.07343109                               "
     z3="    4.07343109                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71614269                               "
     y3="    0.00087384                               "
     z3="    2.71614269                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07343109                               "
     y3="    1.36315752                               "
     z3="    4.07343109                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71614269                               "
     y3="    2.71614269                               "
     z3="    0.00087384                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07343109                               "
     y3="    4.07343109                               "
     z3="    1.36315752                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43811486                               "
     y3="    0.00387652                               "
     z3="    0.00387652                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77938514                               "
     y3="    1.35362348                               "
     z3="    1.35362348                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43537415                               "
     y3="    2.70571790                               "
     z3="    2.70571790                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81507210                               "
     y3="    4.03018884                               "
     z3="    4.03018884                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14249034                               "
     y3="    0.00203742                               "
     z3="    2.71212335                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50537665                               "
     y3="    1.35546258                               "
     z3="    4.07500966                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14249034                               "
     y3="    2.71212335                               "
     z3="    0.00203742                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50537665                               "
     y3="    4.07500966                               "
     z3="    1.35546258                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00387652                               "
     y3="    5.43811486                               "
     z3="    0.00387652                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35362348                               "
     y3="    6.77938514                               "
     z3="    1.35362347                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00203742                               "
     y3="    8.14249034                               "
     z3="    2.71212335                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35546258                               "
     y3="    9.50537665                               "
     z3="    4.07500966                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70571790                               "
     y3="    5.43537415                               "
     z3="    2.70571790                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.03018884                               "
     y3="    6.81507210                               "
     z3="    4.03018884                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71212335                               "
     y3="    8.14249034                               "
     z3="    0.00203742                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07500966                               "
     y3="    9.50537665                               "
     z3="    1.35546258                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00387652                               "
     y3="    0.00387652                               "
     z3="    5.43811486                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35362348                               "
     y3="    1.35362348                               "
     z3="    6.77938514                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00203742                               "
     y3="    2.71212335                               "
     z3="    8.14249034                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35546258                               "
     y3="    4.07500966                               "
     z3="    9.50537665                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71212335                               "
     y3="    0.00203742                               "
     z3="    8.14249034                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07500966                               "
     y3="    1.35546258                               "
     z3="    9.50537665                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70571790                               "
     y3="    2.70571790                               "
     z3="    5.43537415                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.03018884                               "
     y3="    4.03018884                               "
     z3="    6.81507209                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42972276                               "
     y3="    5.42972276                               "
     z3="    0.00223275                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78777724                               "
     y3="    6.78777724                               "
     z3="    1.35526726                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43723596                               "
     y3="    8.14535208                               "
     z3="    2.71084166                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78026404                               "
     y3="    9.50665834                               "
     z3="    4.07214792                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14535208                               "
     y3="    5.43723596                               "
     z3="    2.71084166                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50665834                               "
     y3="    6.78026404                               "
     z3="    4.07214792                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14406891                               "
     y3="    8.14406891                               "
     z3="   -0.00565752                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50135731                               "
     y3="    9.50135731                               "
     z3="    1.35662616                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42972276                               "
     y3="    0.00223274                               "
     z3="    5.42972276                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78777724                               "
     y3="    1.35526725                               "
     z3="    6.78777724                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43723596                               "
     y3="    2.71084166                               "
     z3="    8.14535208                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78026404                               "
     y3="    4.07214792                               "
     z3="    9.50665834                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14406891                               "
     y3="   -0.00565752                               "
     z3="    8.14406891                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50135731                               "
     y3="    1.35662616                               "
     z3="    9.50135731                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14535208                               "
     y3="    2.71084166                               "
     z3="    5.43723596                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50665834                               "
     y3="    4.07214792                               "
     z3="    6.78026404                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00223274                               "
     y3="    5.42972276                               "
     z3="    5.42972276                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35526725                               "
     y3="    6.78777724                               "
     z3="    6.78777724                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00565752                               "
     y3="    8.14406891                               "
     z3="    8.14406891                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35662616                               "
     y3="    9.50135731                               "
     z3="    9.50135731                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71084166                               "
     y3="    5.43723596                               "
     z3="    8.14535208                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07214792                               "
     y3="    6.78026404                               "
     z3="    9.50665834                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71084166                               "
     y3="    8.14535208                               "
     z3="    5.43723596                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07214792                               "
     y3="    9.50665834                               "
     z3="    6.78026404                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15912225                               "
     y3="    5.15912225                               "
     z3="    5.15912225                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05837775                               "
     y3="    7.05837775                               "
     z3="    7.05837775                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40242791                               "
     y3="    8.18731116                               "
     z3="    8.18731116                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78212585                               "
     y3="    9.51178210                               "
     z3="    9.51178210                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.18731116                               "
     y3="    5.40242790                               "
     z3="    8.18731116                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51178210                               "
     y3="    6.78212585                               "
     z3="    9.51178210                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.18731116                               "
     y3="    8.18731116                               "
     z3="    5.40242790                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51178210                               "
     y3="    9.51178210                               "
     z3="    6.78212585                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8225078                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0082722                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1483567                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8480891                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8827464                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3767785                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7814635                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0118111                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4715964                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8291464                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8638037                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2953251                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8557454                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0086198                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0189056                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8506941                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8853514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3569439                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8507206                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007149                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0099484                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8507089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8853663                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3570186                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8507142                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005672                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003933                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8507121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8853695                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3574453                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.850712                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.885369                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.174899                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.357445                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -6.725760747123E-03 -6.725752415290E-03 -6.725751572437E-03
  6.725748331364E-03  6.725760608412E-03  6.725760668900E-03
  3.619411541556E-04  1.700937277112E-02  1.700937903722E-02
  3.043089521133E-02 -1.444155338189E-03 -1.444160468345E-03
  1.700937123757E-02  3.619256116214E-04  1.700938694910E-02
 -1.444159075257E-03  3.043089541777E-02 -1.444162731555E-03
  1.700938351095E-02  1.700936750689E-02  3.619497883904E-04
 -1.444153788431E-03 -1.444161041602E-03  3.043087805875E-02
 -6.540810877497E-02  2.727029765404E-02  2.727029787786E-02
  6.540810468955E-02 -2.727029178629E-02 -2.727030341644E-02
 -7.746931682240E-02 -8.476237547364E-02 -8.476235695991E-02
 -5.586798536711E-02 -1.004821200690E-01 -1.004821281982E-01
 -1.751278015080E-02  2.416098297096E-02 -1.351262951752E-02
  1.351263002330E-02 -2.416098484642E-02  1.751278943816E-02
 -1.751277586965E-02 -1.351264148845E-02  2.416099328687E-02
  1.351263814311E-02  1.751279114552E-02 -2.416099010342E-02
  2.727028168628E-02 -6.540811495708E-02  2.727029641155E-02
 -2.727030887605E-02  6.540809640422E-02 -2.727031166255E-02
  2.416097565671E-02 -1.751278310761E-02 -1.351263772320E-02
 -2.416097598891E-02  1.351264020273E-02  1.751278773348E-02
 -8.476237768250E-02 -7.746932315784E-02 -8.476234795210E-02
 -1.004821264018E-01 -5.586799543692E-02 -1.004821309737E-01
 -1.351263336029E-02 -1.751278813826E-02  2.416099499185E-02
  1.751279062267E-02  1.351263670845E-02 -2.416099155408E-02
  2.727030033259E-02  2.727029612052E-02 -6.540809514637E-02
 -2.727030998149E-02 -2.727029342967E-02  6.540810451629E-02
  2.416100282931E-02 -1.351263516944E-02 -1.751279361662E-02
 -2.416100664626E-02  1.751279110175E-02  1.351263145237E-02
 -1.351263782553E-02  2.416099474658E-02 -1.751278626560E-02
  1.751279355871E-02 -2.416098737298E-02  1.351264134401E-02
 -8.476237483620E-02 -8.476236888590E-02 -7.746931333917E-02
 -1.004821331112E-01 -1.004821158148E-01 -5.586801626137E-02
 -6.030628381359E-03 -6.030643970570E-03  3.354436454717E-02
  6.030642849740E-03  6.030637168383E-03 -3.354436852901E-02
  2.366731749682E-02  4.781217641523E-02 -7.076007896877E-02
 -2.366731438926E-02  7.076007241897E-02 -4.781217920903E-02
  4.781218720893E-02  2.366731800693E-02 -7.076005769998E-02
  7.076005264904E-02 -2.366734121691E-02 -4.781217646760E-02
  1.444149754668E-03  1.444158592584E-03 -3.043089116275E-02
 -1.700937112390E-02 -1.700939903102E-02 -3.619277108592E-04
 -6.030653975128E-03  3.354436176470E-02 -6.030625493748E-03
  6.030627821380E-03 -3.354436423054E-02  6.030645949793E-03
  2.366733153052E-02 -7.076006785840E-02  4.781217484374E-02
 -2.366732658944E-02 -4.781217067824E-02  7.076006809186E-02
  1.444149948148E-03 -3.043089608380E-02  1.444170380151E-03
 -1.700938653464E-02 -3.619316137399E-04 -1.700937185831E-02
  4.781219574843E-02 -7.076006331373E-02  2.366731325511E-02
  7.076007324939E-02 -4.781218117561E-02 -2.366732514371E-02
  3.354436098033E-02 -6.030643476379E-03 -6.030643651448E-03
 -3.354436240845E-02  6.030640404040E-03  6.030636575618E-03
 -3.043088316797E-02  1.444165663453E-03  1.444163077725E-03
 -3.619352986876E-04 -1.700938482211E-02 -1.700939834721E-02
 -7.076008136984E-02  2.366731925259E-02  4.781215934193E-02
 -4.781217383596E-02 -2.366731684423E-02  7.076007090651E-02
 -7.076008003863E-02  4.781217145175E-02  2.366732574349E-02
 -4.781216196602E-02  7.076008148056E-02 -2.366732707333E-02
  8.394212473171E-02  8.394213293089E-02  8.394213744943E-02
 -8.394222378138E-02 -8.394226054591E-02 -8.394221959056E-02
  5.586800941710E-02  1.004821304307E-01  1.004821193229E-01
  7.746932535510E-02  8.476237401704E-02  8.476235715405E-02
  1.004821428912E-01  5.586800856666E-02  1.004821270899E-01
  8.476237391019E-02  7.746932199569E-02  8.476237976460E-02
  1.004821395112E-01  1.004821417547E-01  5.586799181496E-02
  8.476237597832E-02  8.476237972369E-02  7.746931314435E-02
  5.019261745069E-08  5.178457393090E-08  4.593762344575E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.995419569908E-08 -5.999687919641E-08 -4.242324971610E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.100482142891                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.487068918348E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.100482142891                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.346913624346E-03 -1.367624268175E-04 -1.367624322042E-04
 -1.367624250831E-04 -2.346913632500E-03 -1.367624275197E-04
 -1.367624308709E-04 -1.367624284857E-04 -2.346913611293E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347776302214E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.352696363134E-03 -1.391265389706E-04 -1.391265444234E-04
 -1.391265372363E-04 -2.352696371379E-03 -1.391265397247E-04
 -1.391265430901E-04 -1.391265406906E-04 -2.352696350090E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.348633214673E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="19">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00006649                               "
     y3="   -0.00006649                               "
     z3="   -0.00006649                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35756649                               "
     y3="    1.35756649                               "
     z3="    1.35756649                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00091860                               "
     y3="    2.71643946                               "
     z3="    2.71643946                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36395980                               "
     y3="    4.07358604                               "
     z3="    4.07358604                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71643946                               "
     y3="    0.00091860                               "
     z3="    2.71643946                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07358604                               "
     y3="    1.36395980                               "
     z3="    4.07358604                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71643946                               "
     y3="    2.71643946                               "
     z3="    0.00091860                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07358604                               "
     y3="    4.07358604                               "
     z3="    1.36395980                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43769895                               "
     y3="    0.00447746                               "
     z3="    0.00447746                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77980105                               "
     y3="    1.35302254                               "
     z3="    1.35302254                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43508909                               "
     y3="    2.70333761                               "
     z3="    2.70333761                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81687318                               "
     y3="    4.02552270                               "
     z3="    4.02552270                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14188455                               "
     y3="    0.00253239                               "
     z3="    2.71177499                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50572501                               "
     y3="    1.35496761                               "
     z3="    4.07561545                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14188455                               "
     y3="    2.71177499                               "
     z3="    0.00253239                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50572501                               "
     y3="    4.07561545                               "
     z3="    1.35496761                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00447746                               "
     y3="    5.43769895                               "
     z3="    0.00447746                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35302254                               "
     y3="    6.77980105                               "
     z3="    1.35302254                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00253239                               "
     y3="    8.14188455                               "
     z3="    2.71177499                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35496761                               "
     y3="    9.50572501                               "
     z3="    4.07561545                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70333761                               "
     y3="    5.43508909                               "
     z3="    2.70333761                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02552270                               "
     y3="    6.81687318                               "
     z3="    4.02552270                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71177499                               "
     y3="    8.14188455                               "
     z3="    0.00253239                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07561545                               "
     y3="    9.50572501                               "
     z3="    1.35496761                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00447746                               "
     y3="    0.00447746                               "
     z3="    5.43769895                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35302254                               "
     y3="    1.35302254                               "
     z3="    6.77980105                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00253239                               "
     y3="    2.71177499                               "
     z3="    8.14188455                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35496761                               "
     y3="    4.07561545                               "
     z3="    9.50572501                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71177499                               "
     y3="    0.00253239                               "
     z3="    8.14188455                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07561545                               "
     y3="    1.35496761                               "
     z3="    9.50572501                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70333761                               "
     y3="    2.70333761                               "
     z3="    5.43508909                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02552270                               "
     y3="    4.02552270                               "
     z3="    6.81687318                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42954585                               "
     y3="    5.42954586                               "
     z3="    0.00293595                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78795415                               "
     y3="    6.78795415                               "
     z3="    1.35456405                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43793717                               "
     y3="    8.14620479                               "
     z3="    2.70952132                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77956283                               "
     y3="    9.50797868                               "
     z3="    4.07129521                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14620479                               "
     y3="    5.43793717                               "
     z3="    2.70952132                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50797868                               "
     y3="    6.77956283                               "
     z3="    4.07129521                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14391396                               "
     y3="    8.14391396                               "
     z3="   -0.00645980                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50106054                               "
     y3="    9.50106054                               "
     z3="    1.35658140                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42954585                               "
     y3="    0.00293595                               "
     z3="    5.42954585                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78795415                               "
     y3="    1.35456405                               "
     z3="    6.78795415                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43793717                               "
     y3="    2.70952132                               "
     z3="    8.14620479                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77956283                               "
     y3="    4.07129521                               "
     z3="    9.50797868                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14391396                               "
     y3="   -0.00645980                               "
     z3="    8.14391396                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50106054                               "
     y3="    1.35658140                               "
     z3="    9.50106054                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14620479                               "
     y3="    2.70952132                               "
     z3="    5.43793717                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50797868                               "
     y3="    4.07129521                               "
     z3="    6.77956283                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00293595                               "
     y3="    5.42954585                               "
     z3="    5.42954585                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35456405                               "
     y3="    6.78795415                               "
     z3="    6.78795415                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00645980                               "
     y3="    8.14391396                               "
     z3="    8.14391396                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35658140                               "
     y3="    9.50106054                               "
     z3="    9.50106054                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70952132                               "
     y3="    5.43793717                               "
     z3="    8.14620479                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07129521                               "
     y3="    6.77956283                               "
     z3="    9.50797868                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70952132                               "
     y3="    8.14620479                               "
     z3="    5.43793717                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07129521                               "
     y3="    9.50797868                               "
     z3="    6.77956283                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16538378                               "
     y3="    5.16538378                               "
     z3="    5.16538378                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05211621                               "
     y3="    7.05211621                               "
     z3="    7.05211621                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40062682                               "
     y3="    8.19197730                               "
     z3="    8.19197730                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78241091                               "
     y3="    9.51416239                               "
     z3="    9.51416239                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19197731                               "
     y3="    5.40062682                               "
     z3="    8.19197730                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51416239                               "
     y3="    6.78241091                               "
     z3="    9.51416239                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19197730                               "
     y3="    8.19197730                               "
     z3="    5.40062682                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51416239                               "
     y3="    9.51416239                               "
     z3="    6.78241091                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8187135                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0093982                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1834114                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8549866                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8896439                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3490486                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.7412962                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0142249                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.6227905                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8224348                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8570921                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2467878                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8676167                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0105378                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0204259                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8591263                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8937836                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3245593                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8591573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007622                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0109815                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8591438                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8938011                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3246700                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8591500                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006231                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004643                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8591476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8938049                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3251512                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.859148                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.893805                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.180067                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.325151                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -8.216360717212E-03 -8.216336170601E-03 -8.216347756603E-03
  8.216319084586E-03  8.216338261842E-03  8.216339743237E-03
 -1.299479208517E-03  1.910642394358E-02  1.910642558062E-02
  1.785276283014E-02 -7.108272597330E-03 -7.108276776372E-03
  1.910643575788E-02 -1.299491395453E-03  1.910644389450E-02
 -7.108280888782E-03  1.785276678698E-02 -7.108263330514E-03
  1.910645710996E-02  1.910645494117E-02 -1.299500112817E-03
 -7.108282387883E-03 -7.108269856734E-03  1.785276897715E-02
 -6.823688374613E-02  3.263469232308E-02  3.263468148201E-02
  6.823690090892E-02 -3.263469155783E-02 -3.263468883276E-02
 -7.744698902183E-02 -5.588699705136E-02 -5.588700008568E-02
 -1.198506581273E-01 -2.651986141172E-02 -2.651985539699E-02
 -4.113837101098E-03  2.074265800976E-02 -9.988079197948E-03
  9.988076843342E-03 -2.074265760789E-02  4.113810783486E-03
 -4.113815653334E-03 -9.988081905837E-03  2.074268540642E-02
  9.988055302809E-03  4.113806720099E-03 -2.074267234075E-02
  3.263469310101E-02 -6.823689906951E-02  3.263467103481E-02
 -3.263469140865E-02  6.823688521566E-02 -3.263467906438E-02
  2.074267395954E-02 -4.113793826146E-03 -9.988054435807E-03
 -2.074267932983E-02  9.988062008055E-03  4.113779384288E-03
 -5.588701828093E-02 -7.744699478312E-02 -5.588699747553E-02
 -2.651986289509E-02 -1.198506547807E-01 -2.651986863943E-02
 -9.988073272472E-03 -4.113795282092E-03  2.074265511133E-02
  4.113799556295E-03  9.988074054571E-03 -2.074265570823E-02
  3.263468422429E-02  3.263467474717E-02 -6.823688234654E-02
 -3.263467971175E-02 -3.263469512501E-02  6.823688654712E-02
  2.074266032962E-02 -9.988053955170E-03 -4.113813641152E-03
 -2.074267996784E-02  4.113792113179E-03  9.988082865703E-03
 -9.988063398514E-03  2.074267992524E-02 -4.113810272203E-03
  4.113782762057E-03 -2.074267340246E-02  9.988070230327E-03
 -5.588701058200E-02 -5.588701293784E-02 -7.744699353079E-02
 -2.651984621939E-02 -2.651985479140E-02 -1.198506539113E-01
 -7.120255182992E-03 -7.120257004981E-03  3.278549105538E-02
  7.120250199171E-03  7.120269632869E-03 -3.278550511425E-02
  4.835837400529E-03  4.362006869525E-02 -5.773662170926E-02
 -4.835849157037E-03  5.773661342773E-02 -4.362008687984E-02
  4.362008795801E-02  4.835845199155E-03 -5.773661106742E-02
  5.773661401800E-02 -4.835845223783E-03 -4.362009816064E-02
  7.108281892398E-03  7.108267496588E-03 -1.785277356701E-02
 -1.910641861820E-02 -1.910642495844E-02  1.299477029003E-03
 -7.120254478268E-03  3.278549910480E-02 -7.120239231393E-03
  7.120240590352E-03 -3.278549605791E-02  7.120250861749E-03
  4.835857946548E-03 -5.773661357443E-02  4.362007041723E-02
 -4.835839095795E-03 -4.362008322632E-02  5.773663817682E-02
  7.108281032993E-03 -1.785276184276E-02  7.108265144666E-03
 -1.910641694744E-02  1.299460433652E-03 -1.910641885321E-02
  4.362007233816E-02 -5.773661669072E-02  4.835852238239E-03
  5.773662177854E-02 -4.362007843732E-02 -4.835821420570E-03
  3.278549559372E-02 -7.120249557209E-03 -7.120250539744E-03
 -3.278548352112E-02  7.120254231945E-03  7.120254941994E-03
 -1.785277100502E-02  7.108272708894E-03  7.108274167786E-03
  1.299482857247E-03 -1.910644704624E-02 -1.910644821468E-02
 -5.773664236634E-02  4.835873932507E-03  4.362006204576E-02
 -4.362007229264E-02 -4.835861036990E-03  5.773663525010E-02
 -5.773661698272E-02  4.362007768131E-02  4.835860704997E-03
 -4.362008013422E-02  5.773663186254E-02 -4.835862841286E-03
 -3.428172679297E-02 -3.428172956406E-02 -3.428173714214E-02
  3.428158781225E-02  3.428158070216E-02  3.428159065046E-02
  1.198506939734E-01  2.651982932402E-02  2.651984387414E-02
  7.744699294068E-02  5.588699133218E-02  5.588699058514E-02
  2.651983520424E-02  1.198506820989E-01  2.651982183832E-02
  5.588699635881E-02  7.744700557778E-02  5.588701088328E-02
  2.651982305820E-02  2.651983354611E-02  1.198506749812E-01
  5.588702668434E-02  5.588701147092E-02  7.744699987978E-02
  4.528530194307E-08  4.508730703212E-08  4.133742945268E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.918000229839E-07 -1.291323722327E-07 -1.604927896489E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.119850693973                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.392175685163E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.119850693973                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.338850338233E-03 -1.439075732914E-04 -1.439075732849E-04
 -1.439075710390E-04 -2.338850342538E-03 -1.439075742314E-04
 -1.439075741321E-04 -1.439075741524E-04 -2.338850322705E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346581447604E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344928207950E-03 -1.465945498117E-04 -1.465945498263E-04
 -1.465945475593E-04 -2.344928212367E-03 -1.465945507791E-04
 -1.465945506736E-04 -1.465945507001E-04 -2.344928192350E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347482093899E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="20">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00017852                               "
     y3="   -0.00017852                               "
     z3="   -0.00017852                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35767852                               "
     y3="    1.35767852                               "
     z3="    1.35767852                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00095436                               "
     y3="    2.71686801                               "
     z3="    2.71686801                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488522                               "
     y3="    4.07369156                               "
     z3="    4.07369156                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71686801                               "
     y3="    0.00095436                               "
     z3="    2.71686801                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07369156                               "
     y3="    1.36488522                               "
     z3="    4.07369156                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71686801                               "
     y3="    2.71686801                               "
     z3="    0.00095436                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07369156                               "
     y3="    4.07369156                               "
     z3="    1.36488522                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43680866                               "
     y3="    0.00530274                               "
     z3="    0.00530274                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78069134                               "
     y3="    1.35219726                               "
     z3="    1.35219726                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43426422                               "
     y3="    2.70057297                               "
     z3="    2.70057297                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81783930                               "
     y3="    4.02068037                               "
     z3="    4.02068037                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14125057                               "
     y3="    0.00317058                               "
     z3="    2.71135785                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50614215                               "
     y3="    1.35432942                               "
     z3="    4.07624943                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14125057                               "
     y3="    2.71135785                               "
     z3="    0.00317058                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50614215                               "
     y3="    4.07624943                               "
     z3="    1.35432942                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00530274                               "
     y3="    5.43680866                               "
     z3="    0.00530274                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35219726                               "
     y3="    6.78069134                               "
     z3="    1.35219726                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00317058                               "
     y3="    8.14125056                               "
     z3="    2.71135785                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35432942                               "
     y3="    9.50614215                               "
     z3="    4.07624943                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70057297                               "
     y3="    5.43426422                               "
     z3="    2.70057297                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02068037                               "
     y3="    6.81783930                               "
     z3="    4.02068037                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71135785                               "
     y3="    8.14125057                               "
     z3="    0.00317058                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07624943                               "
     y3="    9.50614215                               "
     z3="    1.35432942                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00530274                               "
     y3="    0.00530274                               "
     z3="    5.43680866                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35219726                               "
     y3="    1.35219726                               "
     z3="    6.78069134                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00317058                               "
     y3="    2.71135785                               "
     z3="    8.14125056                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35432942                               "
     y3="    4.07624943                               "
     z3="    9.50614215                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71135785                               "
     y3="    0.00317058                               "
     z3="    8.14125056                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07624943                               "
     y3="    1.35432942                               "
     z3="    9.50614215                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70057297                               "
     y3="    2.70057297                               "
     z3="    5.43426422                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02068037                               "
     y3="    4.02068037                               "
     z3="    6.81783930                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42932020                               "
     y3="    5.42932020                               "
     z3="    0.00386511                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78817980                               "
     y3="    6.78817980                               "
     z3="    1.35363489                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43867210                               "
     y3="    8.14735905                               "
     z3="    2.70780149                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77882790                               "
     y3="    9.50969851                               "
     z3="    4.07014095                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14735905                               "
     y3="    5.43867210                               "
     z3="    2.70780149                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50969851                               "
     y3="    6.77882790                               "
     z3="    4.07014095                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14380844                               "
     y3="    8.14380844                               "
     z3="   -0.00738522                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50063199                               "
     y3="    9.50063199                               "
     z3="    1.35654564                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42932020                               "
     y3="    0.00386511                               "
     z3="    5.42932020                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78817980                               "
     y3="    1.35363489                               "
     z3="    6.78817980                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43867210                               "
     y3="    2.70780149                               "
     z3="    8.14735905                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77882790                               "
     y3="    4.07014095                               "
     z3="    9.50969851                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14380844                               "
     y3="   -0.00738522                               "
     z3="    8.14380844                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50063199                               "
     y3="    1.35654564                               "
     z3="    9.50063199                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14735905                               "
     y3="    2.70780149                               "
     z3="    5.43867210                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50969851                               "
     y3="    4.07014095                               "
     z3="    6.77882790                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00386511                               "
     y3="    5.42932020                               "
     z3="    5.42932020                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35363489                               "
     y3="    6.78817980                               "
     z3="    6.78817980                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738522                               "
     y3="    8.14380844                               "
     z3="    8.14380844                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35654564                               "
     y3="    9.50063199                               "
     z3="    9.50063199                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70780149                               "
     y3="    5.43867210                               "
     z3="    8.14735905                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07014095                               "
     y3="    6.77882790                               "
     z3="    9.50969851                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70780149                               "
     y3="    8.14735905                               "
     z3="    5.43867210                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07014095                               "
     y3="    9.50969851                               "
     z3="    6.77882790                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17139675                               "
     y3="    5.17139675                               "
     z3="    5.17139675                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04610324                               "
     y3="    7.04610324                               "
     z3="    7.04610324                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39966070                               "
     y3="    8.19681963                               "
     z3="    8.19681963                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78323578                               "
     y3="    9.51692703                               "
     z3="    9.51692703                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19681963                               "
     y3="    5.39966070                               "
     z3="    8.19681963                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51692703                               "
     y3="    6.78323578                               "
     z3="    9.51692703                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19681963                               "
     y3="    8.19681963                               "
     z3="    5.39966070                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51692703                               "
     y3="    9.51692703                               "
     z3="    6.78323578                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875001                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8090496                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0095720                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2071148                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8532710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8879284                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3216476                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.6865762                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0155797                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7545259                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8052974                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8399547                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2045983                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8713058                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0117522                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0197177                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8590178                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8936751                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2943264                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8590484                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007272                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0108335                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8590352                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8936926                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2945114                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8590413                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005942                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005746                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8590389                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8936962                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2950164                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.859039                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.893696                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.190210                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.295016                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -9.225367124982E-03 -9.225360656070E-03 -9.225354377348E-03
  9.225351062596E-03  9.225364350764E-03  9.225368308390E-03
 -2.700285470112E-03  1.814451146638E-02  1.814449278639E-02
  8.768532065514E-04 -1.289776267480E-02 -1.289775735069E-02
  1.814450588240E-02 -2.700275570285E-03  1.814450235706E-02
 -1.289777553554E-02  8.768550076071E-04 -1.289776781418E-02
  1.814450260390E-02  1.814449492156E-02 -2.700287304175E-03
 -1.289774467291E-02 -1.289772977631E-02  8.768917774775E-04
 -6.147402607658E-02  3.443979164567E-02  3.443979005258E-02
  6.147403804809E-02 -3.443978530936E-02 -3.443977714942E-02
 -7.334145938902E-02 -4.152653870644E-02 -4.152653519580E-02
 -1.462246390636E-01  3.920411955466E-02  3.920412327443E-02
  1.471159674599E-02  1.581312856463E-02 -5.759578721416E-03
  5.759593511949E-03 -1.581311542051E-02 -1.471159467734E-02
  1.471157491337E-02 -5.759582606670E-03  1.581311725704E-02
  5.759577103447E-03 -1.471160151169E-02 -1.581310367627E-02
  3.443978841076E-02 -6.147401267240E-02  3.443979500573E-02
 -3.443979353305E-02  6.147403055771E-02 -3.443978020103E-02
  1.581311355796E-02  1.471157600420E-02 -5.759573170510E-03
 -1.581311907336E-02  5.759586020351E-03 -1.471159078694E-02
 -4.152654103830E-02 -7.334146621934E-02 -4.152653768821E-02
  3.920412139094E-02 -1.462246453156E-01  3.920411079700E-02
 -5.759572639499E-03  1.471158752815E-02  1.581312933681E-02
 -1.471158752354E-02  5.759583936911E-03 -1.581312516816E-02
  3.443978577717E-02  3.443978606169E-02 -6.147402422135E-02
 -3.443978932329E-02 -3.443978405769E-02  6.147402107304E-02
  1.581310873113E-02 -5.759579757377E-03  1.471158367942E-02
 -1.581312172700E-02 -1.471159623604E-02  5.759578646348E-03
 -5.759574820167E-03  1.581312969013E-02  1.471158011658E-02
 -1.471159004074E-02 -1.581312617393E-02  5.759582676108E-03
 -4.152653277738E-02 -4.152653164987E-02 -7.334145851612E-02
  3.920411734712E-02  3.920411185183E-02 -1.462246345963E-01
 -9.157554659029E-03 -9.157554527548E-03  3.012455523555E-02
  9.157580060134E-03  9.157544925411E-03 -3.012452922403E-02
 -1.575679127933E-02  3.108909351446E-02 -3.671051595656E-02
  1.575678858556E-02  3.671052115037E-02 -3.108909370477E-02
  3.108909924293E-02 -1.575679533295E-02 -3.671052561667E-02
  3.671053066673E-02  1.575680899156E-02 -3.108910564332E-02
  1.289773310050E-02  1.289773915868E-02 -8.768671706747E-04
 -1.814450141734E-02 -1.814449549364E-02  2.700270925699E-03
 -9.157536668968E-03  3.012455185245E-02 -9.157557692724E-03
  9.157558322572E-03 -3.012454390382E-02  9.157528532999E-03
 -1.575681350734E-02 -3.671050717558E-02  3.108909845162E-02
  1.575681016352E-02 -3.108911517376E-02  3.671053172604E-02
  1.289777581399E-02 -8.768425584623E-04  1.289776776795E-02
 -1.814450413150E-02  2.700282239956E-03 -1.814450211941E-02
  3.108910562693E-02 -3.671052663893E-02 -1.575679651043E-02
  3.671052625885E-02 -3.108909437943E-02  1.575679940313E-02
  3.012454457533E-02 -9.157552371281E-03 -9.157549790775E-03
 -3.012454441572E-02  9.157557454057E-03  9.157542236339E-03
 -8.768590682314E-04  1.289776577943E-02  1.289775365189E-02
  2.700287450065E-03 -1.814450555793E-02 -1.814449098212E-02
 -3.671051425356E-02 -1.575680655874E-02  3.108909058955E-02
 -3.108908756011E-02  1.575681284875E-02  3.671050988401E-02
 -3.671053563401E-02  3.108909750330E-02 -1.575680097948E-02
 -3.108910056666E-02  3.671051525999E-02  1.575680798260E-02
 -1.539103938473E-01 -1.539103947272E-01 -1.539103978615E-01
  1.539104058618E-01  1.539104241576E-01  1.539104186976E-01
  1.462245952131E-01 -3.920412830847E-02 -3.920412002323E-02
  7.334147787092E-02  4.152652494649E-02  4.152654007487E-02
 -3.920410338724E-02  1.462245972514E-01 -3.920412740004E-02
  4.152652569709E-02  7.334147317582E-02  4.152654422013E-02
 -3.920409409427E-02 -3.920409463642E-02  1.462246122673E-01
  4.152654425841E-02  4.152652835503E-02  7.334146349432E-02
 -1.078771851898E-07 -1.169441156904E-07 -1.088740692372E-07

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.513504556161E-08 -7.287568901434E-08 -6.787907559472E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.153910424158                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.468736091879E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.153910424158                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344657703079E-03 -1.565396338510E-04 -1.565396334122E-04
 -1.565396327415E-04 -2.344657714148E-03 -1.565396335187E-04
 -1.565396319725E-04 -1.565396308263E-04 -2.344657694753E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347442009949E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.350206789649E-03 -1.592013768242E-04 -1.592013764007E-04
 -1.592013757146E-04 -2.350206800806E-03 -1.592013764844E-04
 -1.592013749610E-04 -1.592013737920E-04 -2.350206781229E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.348264298758E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="21">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00018935                               "
     y3="   -0.00018935                               "
     z3="   -0.00018935                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35768935                               "
     y3="    1.35768935                               "
     z3="    1.35768935                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00095118                               "
     y3="    2.71688931                               "
     z3="    2.71688931                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488625                               "
     y3="    4.07367642                               "
     z3="    4.07367642                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71688931                               "
     y3="    0.00095119                               "
     z3="    2.71688931                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07367641                               "
     y3="    1.36488625                               "
     z3="    4.07367642                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71688931                               "
     y3="    2.71688931                               "
     z3="    0.00095119                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07367642                               "
     y3="    4.07367642                               "
     z3="    1.36488625                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43673647                               "
     y3="    0.00534319                               "
     z3="    0.00534319                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78076353                               "
     y3="    1.35215681                               "
     z3="    1.35215681                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43417810                               "
     y3="    2.70052420                               "
     z3="    2.70052420                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81766758                               "
     y3="    4.02072641                               "
     z3="    4.02072641                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14126784                               "
     y3="    0.00318915                               "
     z3="    2.71135109                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50614892                               "
     y3="    1.35431085                               "
     z3="    4.07623216                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14126784                               "
     y3="    2.71135108                               "
     z3="    0.00318915                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50614892                               "
     y3="    4.07623216                               "
     z3="    1.35431085                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00534319                               "
     y3="    5.43673647                               "
     z3="    0.00534319                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35215681                               "
     y3="    6.78076353                               "
     z3="    1.35215681                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00318915                               "
     y3="    8.14126784                               "
     z3="    2.71135108                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35431085                               "
     y3="    9.50614892                               "
     z3="    4.07623216                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70052420                               "
     y3="    5.43417810                               "
     z3="    2.70052420                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02072641                               "
     y3="    6.81766758                               "
     z3="    4.02072641                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71135109                               "
     y3="    8.14126784                               "
     z3="    0.00318915                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07623216                               "
     y3="    9.50614892                               "
     z3="    1.35431085                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00534319                               "
     y3="    0.00534319                               "
     z3="    5.43673647                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35215681                               "
     y3="    1.35215681                               "
     z3="    6.78076353                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00318915                               "
     y3="    2.71135108                               "
     z3="    8.14126784                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35431085                               "
     y3="    4.07623216                               "
     z3="    9.50614891                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71135108                               "
     y3="    0.00318915                               "
     z3="    8.14126784                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07623216                               "
     y3="    1.35431085                               "
     z3="    9.50614892                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70052420                               "
     y3="    2.70052420                               "
     z3="    5.43417810                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02072641                               "
     y3="    4.02072641                               "
     z3="    6.81766758                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42930944                               "
     y3="    5.42930944                               "
     z3="    0.00390049                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78819056                               "
     y3="    6.78819056                               "
     z3="    1.35359952                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43865360                               "
     y3="    8.14739556                               "
     z3="    2.70775838                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77884640                               "
     y3="    9.50974162                               "
     z3="    4.07010444                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14739556                               "
     y3="    5.43865360                               "
     z3="    2.70775838                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50974162                               "
     y3="    6.77884640                               "
     z3="    4.07010444                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14382358                               "
     y3="    8.14382358                               "
     z3="   -0.00738625                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50061069                               "
     y3="    9.50061069                               "
     z3="    1.35654881                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42930944                               "
     y3="    0.00390048                               "
     z3="    5.42930944                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78819056                               "
     y3="    1.35359951                               "
     z3="    6.78819056                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43865360                               "
     y3="    2.70775838                               "
     z3="    8.14739556                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77884640                               "
     y3="    4.07010444                               "
     z3="    9.50974162                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14382358                               "
     y3="   -0.00738625                               "
     z3="    8.14382359                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50061069                               "
     y3="    1.35654881                               "
     z3="    9.50061069                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14739556                               "
     y3="    2.70775838                               "
     z3="    5.43865360                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50974162                               "
     y3="    4.07010444                               "
     z3="    6.77884640                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00390048                               "
     y3="    5.42930944                               "
     z3="    5.42930944                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35359951                               "
     y3="    6.78819056                               "
     z3="    6.78819056                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738625                               "
     y3="    8.14382358                               "
     z3="    8.14382358                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35654881                               "
     y3="    9.50061069                               "
     z3="    9.50061069                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70775838                               "
     y3="    5.43865360                               "
     z3="    8.14739556                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07010444                               "
     y3="    6.77884640                               "
     z3="    9.50974162                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70775838                               "
     y3="    8.14739556                               "
     z3="    5.43865360                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07010444                               "
     y3="    9.50974162                               "
     z3="    6.77884640                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17121601                               "
     y3="    5.17121601                               "
     z3="    5.17121601                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04628398                               "
     y3="    7.04628398                               "
     z3="    7.04628398                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39983242                               "
     y3="    8.19677359                               "
     z3="    8.19677359                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78332190                               "
     y3="    9.51697580                               "
     z3="    9.51697580                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19677359                               "
     y3="    5.39983242                               "
     z3="    8.19677359                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51697580                               "
     y3="    6.78332190                               "
     z3="    9.51697580                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19677359                               "
     y3="    8.19677359                               "
     z3="    5.39983242                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51697580                               "
     y3="    9.51697580                               "
     z3="    6.78332190                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875001                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8607855                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002923                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016274                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8595334                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8941907                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2956364                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8594974                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002708                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0046589                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8595241                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8941814                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2963146                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8595393                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001607                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005341                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8595361                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8941935                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2959929                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.859536                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.894193                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.190892                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.295993                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -9.083558955040E-03 -9.083565201482E-03 -9.083559410200E-03
  9.083568957704E-03  9.083564373826E-03  9.083562144490E-03
 -2.787856032209E-03  1.773468481784E-02  1.773469768797E-02
  3.991995450629E-04 -1.283943919088E-02 -1.283943262161E-02
  1.773469872081E-02 -2.787851840393E-03  1.773468752175E-02
 -1.283943954057E-02  3.992174838841E-04 -1.283942662408E-02
  1.773469628671E-02  1.773470607566E-02 -2.787850399862E-03
 -1.283942873345E-02 -1.283941535756E-02  3.991898693429E-04
 -5.997137083733E-02  3.373447644192E-02  3.373447561335E-02
  5.997139941365E-02 -3.373448489480E-02 -3.373447662194E-02
 -7.166965497032E-02 -4.187956992615E-02 -4.187956435735E-02
 -1.430132048095E-01  3.775793049871E-02  3.775793932297E-02
  1.512128378031E-02  1.543207168668E-02 -5.750036582551E-03
  5.750007923146E-03 -1.543203900974E-02 -1.512129499141E-02
  1.512129198371E-02 -5.750014471064E-03  1.543206029069E-02
  5.750030355607E-03 -1.512127958371E-02 -1.543207274834E-02
  3.373449306553E-02 -5.997139608451E-02  3.373449550855E-02
 -3.373448475627E-02  5.997139949967E-02 -3.373448165256E-02
  1.543206279597E-02  1.512129291138E-02 -5.750026420170E-03
 -1.543204534689E-02  5.749998008184E-03 -1.512129995641E-02
 -4.187956612661E-02 -7.166965390129E-02 -4.187957553427E-02
  3.775792442553E-02 -1.430132218578E-01  3.775793782696E-02
 -5.750016227619E-03  1.512128586389E-02  1.543204526457E-02
 -1.512128407418E-02  5.750004904712E-03 -1.543204559335E-02
  3.373449299622E-02  3.373450055374E-02 -5.997137741697E-02
 -3.373448149442E-02 -3.373450102915E-02  5.997139186686E-02
  1.543204873215E-02 -5.750021125590E-03  1.512129835206E-02
 -1.543205239015E-02 -1.512128713826E-02  5.750005775224E-03
 -5.750029800928E-03  1.543206053829E-02  1.512129535495E-02
 -1.512129588508E-02 -1.543205277801E-02  5.750005539410E-03
 -4.187955350449E-02 -4.187957016684E-02 -7.166965443869E-02
  3.775795197885E-02  3.775794686525E-02 -1.430132460656E-01
 -9.287097738416E-03 -9.287120152923E-03  2.968927246255E-02
  9.287108229718E-03  9.287095097594E-03 -2.968929089530E-02
 -1.595097135969E-02  2.988122484899E-02 -3.575893453178E-02
  1.595097477152E-02  3.575893651879E-02 -2.988119484181E-02
  2.988119687462E-02 -1.595096912034E-02 -3.575893322992E-02
  3.575892927551E-02  1.595098409206E-02 -2.988118807718E-02
  1.283944017252E-02  1.283944207418E-02 -3.992245896235E-04
 -1.773470237868E-02 -1.773469320087E-02  2.787858759750E-03
 -9.287089995148E-03  2.968928530247E-02 -9.287108651568E-03
  9.287099589565E-03 -2.968928466997E-02  9.287081075581E-03
 -1.595097685797E-02 -3.575893463203E-02  2.988120529687E-02
  1.595097357180E-02 -2.988120564528E-02  3.575892992529E-02
  1.283945077474E-02 -3.992117638409E-04  1.283943123165E-02
 -1.773468363634E-02  2.787861816354E-03 -1.773471913477E-02
  2.988119541390E-02 -3.575894453472E-02 -1.595097073786E-02
  3.575894272463E-02 -2.988120722578E-02  1.595097618192E-02
  2.968930248560E-02 -9.287107710394E-03 -9.287108137126E-03
 -2.968927160449E-02  9.287122202036E-03  9.287103112066E-03
 -3.992130110298E-04  1.283942255480E-02  1.283942351574E-02
  2.787866268803E-03 -1.773469380532E-02 -1.773468654022E-02
 -3.575894911291E-02 -1.595097778082E-02  2.988120590801E-02
 -2.988119688439E-02  1.595098233703E-02  3.575894578253E-02
 -3.575894499005E-02  2.988118722054E-02 -1.595096828945E-02
 -2.988120107418E-02  3.575893673747E-02  1.595097892437E-02
 -1.510539068650E-01 -1.510538978741E-01 -1.510538938420E-01
  1.510540165733E-01  1.510539582531E-01  1.510539959641E-01
  1.430132256609E-01 -3.775795419575E-02 -3.775794580434E-02
  7.166965945634E-02  4.187956441330E-02  4.187957533385E-02
 -3.775796230682E-02  1.430132478113E-01 -3.775794310166E-02
  4.187956861350E-02  7.166966257227E-02  4.187956225805E-02
 -3.775794107822E-02 -3.775794798920E-02  1.430132321771E-01
  4.187956622987E-02  4.187955458320E-02  7.166967119694E-02
 -1.094161436114E-07 -1.098214122639E-07 -1.096707071181E-07

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.258533067463E-07 -1.472088525736E-08 -1.044651912205E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.151054016573                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.459408473410E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.151054016573                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344630522232E-03 -1.562595127639E-04 -1.562595122788E-04
 -1.562595123225E-04 -2.344630519707E-03 -1.562595097925E-04
 -1.562595130616E-04 -1.562595099446E-04 -2.344630505070E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347437981060E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344630522232E-03 -1.562595127639E-04 -1.562595122788E-04
 -1.562595123225E-04 -2.344630519707E-03 -1.562595097925E-04
 -1.562595130616E-04 -1.562595099446E-04 -2.344630505070E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347437981060E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="22">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00019740                               "
     y3="   -0.00019739                               "
     z3="   -0.00019739                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35769739                               "
     y3="    1.35769739                               "
     z3="    1.35769740                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00094875                               "
     y3="    2.71690505                               "
     z3="    2.71690505                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488673                               "
     y3="    4.07366508                               "
     z3="    4.07366508                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71690505                               "
     y3="    0.00094875                               "
     z3="    2.71690505                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07366508                               "
     y3="    1.36488673                               "
     z3="    4.07366508                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71690505                               "
     y3="    2.71690505                               "
     z3="    0.00094875                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07366508                               "
     y3="    4.07366508                               "
     z3="    1.36488673                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43668322                               "
     y3="    0.00537310                               "
     z3="    0.00537311                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78081678                               "
     y3="    1.35212689                               "
     z3="    1.35212690                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43411449                               "
     y3="    2.70048739                               "
     z3="    2.70048739                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81754069                               "
     y3="    4.02076007                               "
     z3="    4.02076007                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14128106                               "
     y3="    0.00320285                               "
     z3="    2.71134602                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50615399                               "
     y3="    1.35429715                               "
     z3="    4.07621894                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14128106                               "
     y3="    2.71134601                               "
     z3="    0.00320285                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50615399                               "
     y3="    4.07621894                               "
     z3="    1.35429715                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00537310                               "
     y3="    5.43668322                               "
     z3="    0.00537311                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35212689                               "
     y3="    6.78081678                               "
     z3="    1.35212689                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00320285                               "
     y3="    8.14128106                               "
     z3="    2.71134601                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35429715                               "
     y3="    9.50615399                               "
     z3="    4.07621894                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70048739                               "
     y3="    5.43411449                               "
     z3="    2.70048739                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02076007                               "
     y3="    6.81754069                               "
     z3="    4.02076007                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71134601                               "
     y3="    8.14128106                               "
     z3="    0.00320285                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07621894                               "
     y3="    9.50615399                               "
     z3="    1.35429715                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00537310                               "
     y3="    0.00537311                               "
     z3="    5.43668322                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35212689                               "
     y3="    1.35212690                               "
     z3="    6.78081678                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00320285                               "
     y3="    2.71134601                               "
     z3="    8.14128106                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35429715                               "
     y3="    4.07621894                               "
     z3="    9.50615399                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71134601                               "
     y3="    0.00320285                               "
     z3="    8.14128106                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07621894                               "
     y3="    1.35429715                               "
     z3="    9.50615399                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70048738                               "
     y3="    2.70048739                               "
     z3="    5.43411449                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02076007                               "
     y3="    4.02076007                               "
     z3="    6.81754069                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42930129                               "
     y3="    5.42930129                               "
     z3="    0.00392677                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78819871                               "
     y3="    6.78819871                               "
     z3="    1.35357323                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43863959                               "
     y3="    8.14742221                               "
     z3="    2.70772661                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77886041                               "
     y3="    9.50977339                               "
     z3="    4.07007779                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14742221                               "
     y3="    5.43863959                               "
     z3="    2.70772661                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50977339                               "
     y3="    6.77886041                               "
     z3="    4.07007779                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14383492                               "
     y3="    8.14383492                               "
     z3="   -0.00738673                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50059495                               "
     y3="    9.50059495                               "
     z3="    1.35655125                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42930129                               "
     y3="    0.00392677                               "
     z3="    5.42930129                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78819871                               "
     y3="    1.35357323                               "
     z3="    6.78819871                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43863959                               "
     y3="    2.70772661                               "
     z3="    8.14742221                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77886041                               "
     y3="    4.07007779                               "
     z3="    9.50977339                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14383492                               "
     y3="   -0.00738673                               "
     z3="    8.14383492                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50059495                               "
     y3="    1.35655125                               "
     z3="    9.50059495                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14742221                               "
     y3="    2.70772661                               "
     z3="    5.43863959                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50977339                               "
     y3="    4.07007779                               "
     z3="    6.77886041                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00392677                               "
     y3="    5.42930129                               "
     z3="    5.42930129                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35357323                               "
     y3="    6.78819871                               "
     z3="    6.78819871                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738673                               "
     y3="    8.14383492                               "
     z3="    8.14383492                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35655125                               "
     y3="    9.50059495                               "
     z3="    9.50059495                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70772661                               "
     y3="    5.43863959                               "
     z3="    8.14742221                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07007779                               "
     y3="    6.77886041                               "
     z3="    9.50977339                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70772661                               "
     y3="    8.14742221                               "
     z3="    5.43863959                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07007779                               "
     y3="    9.50977339                               "
     z3="    6.77886041                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17108213                               "
     y3="    5.17108213                               "
     z3="    5.17108212                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04641787                               "
     y3="    7.04641787                               "
     z3="    7.04641787                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39995931                               "
     y3="    8.19673993                               "
     z3="    8.19673993                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78338551                               "
     y3="    9.51701261                               "
     z3="    9.51701261                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19673993                               "
     y3="    5.39995931                               "
     z3="    8.19673993                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51701261                               "
     y3="    6.78338551                               "
     z3="    9.51701261                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19673993                               "
     y3="    8.19673993                               "
     z3="    5.39995931                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51701261                               "
     y3="    9.51701261                               "
     z3="    6.78338551                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875001                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8608228                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001850                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010618                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8598980                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8945553                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2964275                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8598843                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001623                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025953                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8598945                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8945518                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2969315                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8599003                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000997                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002795                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8598990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8945564                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2966555                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.859899                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.894556                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.191249                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.296655                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -8.993855954505E-03 -8.993885203449E-03 -8.993872914791E-03
  8.993884477290E-03  8.993859163882E-03  8.993847449455E-03
 -2.828912766822E-03  1.741203431003E-02  1.741203324854E-02
  1.050194044115E-04 -1.277317871295E-02 -1.277318858776E-02
  1.741201583125E-02 -2.828893048966E-03  1.741202131786E-02
 -1.277318158331E-02  1.049948458382E-04 -1.277317755461E-02
  1.741199468578E-02  1.741200320431E-02 -2.828892398118E-03
 -1.277317521985E-02 -1.277317359825E-02  1.049703214161E-04
 -5.933986444540E-02  3.348961884107E-02  3.348962860321E-02
  5.933986497709E-02 -3.348964363141E-02 -3.348963198095E-02
 -7.038068930380E-02 -4.201305686102E-02 -4.201305729651E-02
 -1.405064756336E-01  3.631424717032E-02  3.631424024721E-02
  1.585506008852E-02  1.500823792000E-02 -6.092788302665E-03
  6.092800252581E-03 -1.500823960674E-02 -1.585507325845E-02
  1.585507442957E-02 -6.092783845492E-03  1.500823851833E-02
  6.092795950185E-03 -1.585507515199E-02 -1.500825275550E-02
  3.348963097303E-02 -5.933984413063E-02  3.348965562684E-02
 -3.348963113515E-02  5.933985901124E-02 -3.348962017578E-02
  1.500823400255E-02  1.585506004974E-02 -6.092793926093E-03
 -1.500823879996E-02  6.092783571848E-03 -1.585506185022E-02
 -4.201306777611E-02 -7.038070117432E-02 -4.201305920699E-02
  3.631422550955E-02 -1.405064743502E-01  3.631424913611E-02
 -6.092790376385E-03  1.585505255880E-02  1.500822846280E-02
 -1.585504579869E-02  6.092792464686E-03 -1.500824649086E-02
  3.348963843720E-02  3.348965170108E-02 -5.933985897741E-02
 -3.348964946619E-02 -3.348963599141E-02  5.933986000538E-02
  1.500824008832E-02 -6.092792094394E-03  1.585506692411E-02
 -1.500823010693E-02 -1.585506632600E-02  6.092777876290E-03
 -6.092783355626E-03  1.500822483060E-02  1.585507721673E-02
 -1.585505783835E-02 -1.500825330186E-02  6.092781570941E-03
 -4.201304748686E-02 -4.201304454606E-02 -7.038070776374E-02
  3.631421538610E-02  3.631421855550E-02 -1.405064595265E-01
 -9.323941124257E-03 -9.323932209934E-03  2.935198556030E-02
  9.323938475399E-03  9.323924464001E-03 -2.935196140354E-02
 -1.626549656924E-02  2.885125872326E-02 -3.547491016609E-02
  1.626552275693E-02  3.547490002978E-02 -2.885125548898E-02
  2.885123988407E-02 -1.626552008182E-02 -3.547491389697E-02
  3.547490829949E-02  1.626553352207E-02 -2.885125249223E-02
  1.277318824704E-02  1.277319031939E-02 -1.050006375023E-04
 -1.741202048438E-02 -1.741202530773E-02  2.828902392794E-03
 -9.323920323096E-03  2.935197759116E-02 -9.323932603486E-03
  9.323936805427E-03 -2.935197894567E-02  9.323919495224E-03
 -1.626552332217E-02 -3.547489943288E-02  2.885125866631E-02
  1.626553519530E-02 -2.885124054406E-02  3.547489727576E-02
  1.277317226673E-02 -1.049914773282E-04  1.277319014450E-02
 -1.741202500534E-02  2.828899428191E-03 -1.741203228501E-02
  2.885124781438E-02 -3.547489715895E-02 -1.626549278516E-02
  3.547489581801E-02 -2.885126109826E-02  1.626550645361E-02
  2.935194917766E-02 -9.323926417442E-03 -9.323942436287E-03
 -2.935196724411E-02  9.323929042209E-03  9.323935798294E-03
 -1.049839447550E-04  1.277318385365E-02  1.277317724444E-02
  2.828897789423E-03 -1.741199198633E-02 -1.741200269716E-02
 -3.547491140568E-02 -1.626551275808E-02  2.885125719660E-02
 -2.885124282098E-02  1.626552322556E-02  3.547490130927E-02
 -3.547490513876E-02  2.885125361771E-02 -1.626551824993E-02
 -2.885124061484E-02  3.547489625352E-02  1.626552947386E-02
 -1.485730269800E-01 -1.485730279239E-01 -1.485730612791E-01
  1.485730777689E-01  1.485730588267E-01  1.485730759208E-01
  1.405064808083E-01 -3.631421087052E-02 -3.631419783574E-02
  7.038069137706E-02  4.201304976732E-02  4.201305463850E-02
 -3.631422590197E-02  1.405064808633E-01 -3.631419148019E-02
  4.201305820991E-02  7.038069570037E-02  4.201306626251E-02
 -3.631420684602E-02 -3.631420364692E-02  1.405064761871E-01
  4.201306023637E-02  4.201305636403E-02  7.038069735701E-02
 -1.041894750562E-07 -1.153389388958E-07 -1.093815318759E-07

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  5.646123562394E-08 -2.698285377042E-08 -1.018375277196E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.148573077769                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.452333360093E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.148573077769                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344969894076E-03 -1.562789857649E-04 -1.562789919107E-04
 -1.562789828442E-04 -2.344969898835E-03 -1.562789955130E-04
 -1.562789927658E-04 -1.562789964131E-04 -2.344969881586E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347488271309E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344974576602E-03 -1.562800907720E-04 -1.562800969179E-04
 -1.562800878513E-04 -2.344974581361E-03 -1.562801005200E-04
 -1.562800977730E-04 -1.562801014202E-04 -2.344974564112E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347488965187E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="23">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00021073                               "
     y3="   -0.00021072                               "
     z3="   -0.00021072                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35771072                               "
     y3="    1.35771072                               "
     z3="    1.35771073                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00094464                               "
     y3="    2.71693101                               "
     z3="    2.71693101                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488723                               "
     y3="    4.07364624                               "
     z3="    4.07364624                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71693101                               "
     y3="    0.00094465                               "
     z3="    2.71693101                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07364623                               "
     y3="    1.36488723                               "
     z3="    4.07364624                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71693101                               "
     y3="    2.71693101                               "
     z3="    0.00094465                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07364624                               "
     y3="    4.07364624                               "
     z3="    1.36488723                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43659510                               "
     y3="    0.00542271                               "
     z3="    0.00542271                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78090490                               "
     y3="    1.35207729                               "
     z3="    1.35207729                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43400958                               "
     y3="    2.70042580                               "
     z3="    2.70042580                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81733133                               "
     y3="    4.02081495                               "
     z3="    4.02081495                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14130370                               "
     y3="    0.00322535                               "
     z3="    2.71133733                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50616268                               "
     y3="    1.35427465                               "
     z3="    4.07619631                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14130370                               "
     y3="    2.71133732                               "
     z3="    0.00322535                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50616268                               "
     y3="    4.07619631                               "
     z3="    1.35427465                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00542271                               "
     y3="    5.43659510                               "
     z3="    0.00542271                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35207729                               "
     y3="    6.78090490                               "
     z3="    1.35207729                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00322535                               "
     y3="    8.14130369                               "
     z3="    2.71133733                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35427465                               "
     y3="    9.50616268                               "
     z3="    4.07619630                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70042580                               "
     y3="    5.43400958                               "
     z3="    2.70042580                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02081495                               "
     y3="    6.81733133                               "
     z3="    4.02081495                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71133733                               "
     y3="    8.14130370                               "
     z3="    0.00322535                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07619630                               "
     y3="    9.50616268                               "
     z3="    1.35427465                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00542271                               "
     y3="    0.00542271                               "
     z3="    5.43659510                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35207729                               "
     y3="    1.35207729                               "
     z3="    6.78090490                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00322535                               "
     y3="    2.71133732                               "
     z3="    8.14130369                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35427465                               "
     y3="    4.07619630                               "
     z3="    9.50616267                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71133732                               "
     y3="    0.00322535                               "
     z3="    8.14130369                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07619630                               "
     y3="    1.35427465                               "
     z3="    9.50616268                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70042580                               "
     y3="    2.70042580                               "
     z3="    5.43400958                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02081495                               "
     y3="    4.02081495                               "
     z3="    6.81733133                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42928764                               "
     y3="    5.42928764                               "
     z3="    0.00397030                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78821236                               "
     y3="    6.78821236                               "
     z3="    1.35352970                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43861597                               "
     y3="    8.14746574                               "
     z3="    2.70767399                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77888403                               "
     y3="    9.50982601                               "
     z3="    4.07003426                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14746574                               "
     y3="    5.43861597                               "
     z3="    2.70767399                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50982601                               "
     y3="    6.77888403                               "
     z3="    4.07003426                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14385376                               "
     y3="    8.14385376                               "
     z3="   -0.00738723                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50056899                               "
     y3="    9.50056899                               "
     z3="    1.35655535                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42928764                               "
     y3="    0.00397030                               "
     z3="    5.42928764                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78821236                               "
     y3="    1.35352970                               "
     z3="    6.78821236                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43861597                               "
     y3="    2.70767399                               "
     z3="    8.14746574                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77888403                               "
     y3="    4.07003426                               "
     z3="    9.50982601                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14385376                               "
     y3="   -0.00738723                               "
     z3="    8.14385377                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50056899                               "
     y3="    1.35655536                               "
     z3="    9.50056899                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14746574                               "
     y3="    2.70767399                               "
     z3="    5.43861597                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50982601                               "
     y3="    4.07003426                               "
     z3="    6.77888403                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00397030                               "
     y3="    5.42928764                               "
     z3="    5.42928764                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35352970                               "
     y3="    6.78821236                               "
     z3="    6.78821236                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738723                               "
     y3="    8.14385376                               "
     z3="    8.14385376                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35655535                               "
     y3="    9.50056899                               "
     z3="    9.50056899                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70767399                               "
     y3="    5.43861597                               "
     z3="    8.14746574                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07003426                               "
     y3="    6.77888403                               "
     z3="    9.50982601                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70767399                               "
     y3="    8.14746574                               "
     z3="    5.43861597                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07003426                               "
     y3="    9.50982601                               "
     z3="    6.77888403                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17086101                               "
     y3="    5.17086101                               "
     z3="    5.17086101                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04663898                               "
     y3="    7.04663898                               "
     z3="    7.04663898                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40016867                               "
     y3="    8.19668505                               "
     z3="    8.19668505                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78349042                               "
     y3="    9.51707420                               "
     z3="    9.51707420                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19668505                               "
     y3="    5.40016867                               "
     z3="    8.19668505                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51707420                               "
     y3="    6.78349042                               "
     z3="    9.51707420                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19668505                               "
     y3="    8.19668505                               "
     z3="    5.40016867                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51707420                               "
     y3="    9.51707420                               "
     z3="    6.78349042                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875001                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8619933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019482                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8604806                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8951379                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2973965                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8604313                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002692                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0055564                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8604677                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8951250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2980378                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8604885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001599                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005602                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8604841                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8951414                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2977513                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.860484                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.895141                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.191837                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.297751                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -8.851819950185E-03 -8.851835395641E-03 -8.851847516834E-03
  8.851841690995E-03  8.851836574085E-03  8.851826289983E-03
 -2.936708110005E-03  1.689855148300E-02  1.689855225058E-02
 -3.620405558894E-04 -1.269460246256E-02 -1.269460572051E-02
  1.689853984579E-02 -2.936703113774E-03  1.689854611044E-02
 -1.269460533261E-02 -3.620352077725E-04 -1.269460354662E-02
  1.689854742447E-02  1.689854276682E-02 -2.936705450703E-03
 -1.269460715355E-02 -1.269460107314E-02 -3.620437310555E-04
 -5.775343347119E-02  3.259826179872E-02  3.259825348031E-02
  5.775343232194E-02 -3.259826463880E-02 -3.259826672471E-02
 -6.830632249481E-02 -4.226924179892E-02 -4.226925555269E-02
 -1.378425691337E-01  3.464290488816E-02  3.464291404095E-02
  1.627502437216E-02  1.446749417566E-02 -6.194080182435E-03
  6.194076138944E-03 -1.446747333390E-02 -1.627501909790E-02
  1.627501905309E-02 -6.194080708262E-03  1.446749031399E-02
  6.194076852693E-03 -1.627501209708E-02 -1.446747466348E-02
  3.259827204952E-02 -5.775343360273E-02  3.259825996389E-02
 -3.259826489545E-02  5.775342873412E-02 -3.259825774632E-02
  1.446748119874E-02  1.627501694987E-02 -6.194075701531E-03
 -1.446747504165E-02  6.194082003095E-03 -1.627502246382E-02
 -4.226924567255E-02 -6.830631569153E-02 -4.226925534457E-02
  3.464290168762E-02 -1.378425623916E-01  3.464289723457E-02
 -6.194075184341E-03  1.627501834344E-02  1.446749250988E-02
 -1.627501592444E-02  6.194077798849E-03 -1.446748090177E-02
  3.259827523990E-02  3.259826700197E-02 -5.775342389084E-02
 -3.259826739984E-02 -3.259827258528E-02  5.775342104620E-02
  1.446749211588E-02 -6.194063159615E-03  1.627504734140E-02
 -1.446751001877E-02 -1.627504083011E-02  6.194070762194E-03
 -6.194071017516E-03  1.446748661734E-02  1.627504177945E-02
 -1.627503341722E-02 -1.446749252357E-02  6.194076093765E-03
 -4.226924942875E-02 -4.226925036502E-02 -6.830632023393E-02
  3.464291028287E-02  3.464290491316E-02 -1.378426010564E-01
 -9.393773543895E-03 -9.393767598175E-03  2.879478929279E-02
  9.393767900571E-03  9.393767965210E-03 -2.879476600654E-02
 -1.630889091786E-02  2.737231982319E-02 -3.422772202781E-02
  1.630889663968E-02  3.422772669238E-02 -2.737232933541E-02
  2.737233436215E-02 -1.630888326672E-02 -3.422772682547E-02
  3.422772553939E-02  1.630888808798E-02 -2.737232563761E-02
  1.269460681088E-02  1.269460401270E-02  3.620312948254E-04
 -1.689855798174E-02 -1.689854847560E-02  2.936719760411E-03
 -9.393763382229E-03  2.879479989291E-02 -9.393748938063E-03
  9.393763572502E-03 -2.879479256304E-02  9.393746087108E-03
 -1.630889537261E-02 -3.422772246153E-02  2.737233763700E-02
  1.630887540620E-02 -2.737233681313E-02  3.422772442404E-02
  1.269460786965E-02  3.620374451380E-04  1.269460262764E-02
 -1.689853993776E-02  2.936701146102E-03 -1.689854997025E-02
  2.737232605218E-02 -3.422773507374E-02 -1.630888668556E-02
  3.422771330814E-02 -2.737231646683E-02  1.630888479717E-02
  2.879477528469E-02 -9.393755597812E-03 -9.393762985670E-03
 -2.879482877086E-02  9.393747642735E-03  9.393764879023E-03
  3.620274993695E-04  1.269460236889E-02  1.269461523352E-02
  2.936703389289E-03 -1.689853574528E-02 -1.689853885342E-02
 -3.422772166268E-02 -1.630889218344E-02  2.737233642802E-02
 -2.737232271279E-02  1.630888099991E-02  3.422772437552E-02
 -3.422771415490E-02  2.737233587455E-02 -1.630890833918E-02
 -2.737232519519E-02  3.422772412965E-02  1.630888822768E-02
 -1.445987331143E-01 -1.445987328342E-01 -1.445986938287E-01
  1.445987457037E-01  1.445987494633E-01  1.445987513987E-01
  1.378425719003E-01 -3.464287237959E-02 -3.464288084467E-02
  6.830631842001E-02  4.226925536054E-02  4.226925641325E-02
 -3.464286666021E-02  1.378425538744E-01 -3.464287492951E-02
  4.226924583443E-02  6.830632696343E-02  4.226924203700E-02
 -3.464288430191E-02 -3.464288593503E-02  1.378425385741E-01
  4.226925669279E-02  4.226924747855E-02  6.830631648543E-02
 -8.422175067286E-08 -8.646669674712E-08 -8.826514587366E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.367258205757E-08 -1.570160254117E-09  1.619169665495E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.144598751399                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.441655278747E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.144598751399                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344515941548E-03 -1.560990729297E-04 -1.560990669597E-04
 -1.560990720347E-04 -2.344515940199E-03 -1.560990655040E-04
 -1.560990671230E-04 -1.560990664436E-04 -2.344515922517E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347421001940E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344534341556E-03 -1.561034818659E-04 -1.561034758969E-04
 -1.561034809710E-04 -2.344534340207E-03 -1.561034744402E-04
 -1.561034760602E-04 -1.561034753798E-04 -2.344534322526E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347423728537E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="24">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00022927                               "
     y3="   -0.00022927                               "
     z3="   -0.00022927                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35772927                               "
     y3="    1.35772927                               "
     z3="    1.35772927                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00093878                               "
     y3="    2.71696687                               "
     z3="    2.71696687                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488741                               "
     y3="    4.07361988                               "
     z3="    4.07361988                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71696687                               "
     y3="    0.00093878                               "
     z3="    2.71696687                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07361988                               "
     y3="    1.36488741                               "
     z3="    4.07361988                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71696687                               "
     y3="    2.71696687                               "
     z3="    0.00093878                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07361988                               "
     y3="    4.07361988                               "
     z3="    1.36488741                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43647309                               "
     y3="    0.00549146                               "
     z3="    0.00549146                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78102691                               "
     y3="    1.35200854                               "
     z3="    1.35200854                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43386464                               "
     y3="    2.70033911                               "
     z3="    2.70033911                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81704097                               "
     y3="    4.02088997                               "
     z3="    4.02088997                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14133610                               "
     y3="    0.00325629                               "
     z3="    2.71132492                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50617508                               "
     y3="    1.35424371                               "
     z3="    4.07616390                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14133610                               "
     y3="    2.71132492                               "
     z3="    0.00325629                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50617508                               "
     y3="    4.07616390                               "
     z3="    1.35424371                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00549146                               "
     y3="    5.43647309                               "
     z3="    0.00549147                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35200853                               "
     y3="    6.78102691                               "
     z3="    1.35200853                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00325629                               "
     y3="    8.14133610                               "
     z3="    2.71132492                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35424371                               "
     y3="    9.50617508                               "
     z3="    4.07616390                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70033911                               "
     y3="    5.43386464                               "
     z3="    2.70033911                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02088997                               "
     y3="    6.81704097                               "
     z3="    4.02088997                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71132492                               "
     y3="    8.14133610                               "
     z3="    0.00325629                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07616390                               "
     y3="    9.50617508                               "
     z3="    1.35424371                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00549146                               "
     y3="    0.00549147                               "
     z3="    5.43647309                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35200853                               "
     y3="    1.35200854                               "
     z3="    6.78102691                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00325629                               "
     y3="    2.71132492                               "
     z3="    8.14133610                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35424371                               "
     y3="    4.07616390                               "
     z3="    9.50617508                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71132492                               "
     y3="    0.00325629                               "
     z3="    8.14133610                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07616390                               "
     y3="    1.35424371                               "
     z3="    9.50617508                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70033911                               "
     y3="    2.70033911                               "
     z3="    5.43386464                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02088997                               "
     y3="    4.02088997                               "
     z3="    6.81704097                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42926841                               "
     y3="    5.42926841                               "
     z3="    0.00403077                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78823159                               "
     y3="    6.78823159                               "
     z3="    1.35346923                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43858265                               "
     y3="    8.14752516                               "
     z3="    2.70760133                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77891735                               "
     y3="    9.50989867                               "
     z3="    4.06997484                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14752516                               "
     y3="    5.43858265                               "
     z3="    2.70760133                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50989867                               "
     y3="    6.77891735                               "
     z3="    4.06997484                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14388012                               "
     y3="    8.14388012                               "
     z3="   -0.00738741                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50053313                               "
     y3="    9.50053313                               "
     z3="    1.35656122                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42926841                               "
     y3="    0.00403077                               "
     z3="    5.42926841                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78823159                               "
     y3="    1.35346923                               "
     z3="    6.78823159                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43858265                               "
     y3="    2.70760133                               "
     z3="    8.14752516                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77891735                               "
     y3="    4.06997484                               "
     z3="    9.50989867                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14388012                               "
     y3="   -0.00738741                               "
     z3="    8.14388012                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50053313                               "
     y3="    1.35656122                               "
     z3="    9.50053313                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14752516                               "
     y3="    2.70760133                               "
     z3="    5.43858265                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50989867                               "
     y3="    4.06997484                               "
     z3="    6.77891735                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00403077                               "
     y3="    5.42926841                               "
     z3="    5.42926841                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35346923                               "
     y3="    6.78823159                               "
     z3="    6.78823159                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738741                               "
     y3="    8.14388012                               "
     z3="    8.14388012                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35656122                               "
     y3="    9.50053313                               "
     z3="    9.50053313                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70760133                               "
     y3="    5.43858265                               "
     z3="    8.14752516                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06997484                               "
     y3="    6.77891735                               "
     z3="    9.50989867                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70760133                               "
     y3="    8.14752516                               "
     z3="    5.43858265                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06997484                               "
     y3="    9.50989867                               "
     z3="    6.77891735                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17055507                               "
     y3="    5.17055507                               "
     z3="    5.17055507                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04694492                               "
     y3="    7.04694492                               "
     z3="    7.04694492                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40045903                               "
     y3="    8.19661003                               "
     z3="    8.19661003                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78363536                               "
     y3="    9.51716089                               "
     z3="    9.51716089                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19661003                               "
     y3="    5.40045903                               "
     z3="    8.19661003                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51716089                               "
     y3="    6.78363536                               "
     z3="    9.51716089                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19661003                               "
     y3="    8.19661003                               "
     z3="    5.40045903                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51716089                               "
     y3="    9.51716089                               "
     z3="    6.78363536                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8633340                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004374                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026662                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8612645                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8959219                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2987806                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8611729                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003664                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0075841                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8612406                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8958979                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2996732                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8612791                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002183                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007480                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8612710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8959284                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2992666                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.861271                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.895928                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.192681                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.299267                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -8.647781956062E-03 -8.647779521242E-03 -8.647770834954E-03
  8.647779164265E-03  8.647774276801E-03  8.647780922366E-03
 -3.057031619297E-03  1.617777914841E-02  1.617776280456E-02
 -1.003400545461E-03 -1.257828398508E-02 -1.257829901315E-02
  1.617775189175E-02 -3.057031175263E-03  1.617776961098E-02
 -1.257830158155E-02 -1.003403098250E-03 -1.257829137571E-02
  1.617777971176E-02  1.617776443697E-02 -3.057032231048E-03
 -1.257830810545E-02 -1.257830130431E-02 -1.003402681620E-03
 -5.555091728942E-02  3.135010827848E-02  3.135014225443E-02
  5.555092912305E-02 -3.135012785726E-02 -3.135013509496E-02
 -6.543944410205E-02 -4.260339331393E-02 -4.260338390309E-02
 -1.323172747518E-01  3.147098656502E-02  3.147097683649E-02
  1.684210905038E-02  1.369628708235E-02 -6.327113641878E-03
  6.327118048405E-03 -1.369629925089E-02 -1.684210603057E-02
  1.684210800182E-02 -6.327117650027E-03  1.369629255872E-02
  6.327107790724E-03 -1.684210966415E-02 -1.369628411730E-02
  3.135012835727E-02 -5.555092639284E-02  3.135012455165E-02
 -3.135012117426E-02  5.555090645979E-02 -3.135015152762E-02
  1.369626404761E-02  1.684210368863E-02 -6.327106473425E-03
 -1.369626910147E-02  6.327126459410E-03 -1.684210208154E-02
 -4.260338412089E-02 -6.543944928768E-02 -4.260338562736E-02
  3.147097340046E-02 -1.323172745444E-01  3.147096022454E-02
 -6.327111851579E-03  1.684210963783E-02  1.369628247820E-02
 -1.684210160222E-02  6.327117858699E-03 -1.369628265643E-02
  3.135012692105E-02  3.135013549400E-02 -5.555092707759E-02
 -3.135014971867E-02 -3.135012004654E-02  5.555091368932E-02
  1.369627547586E-02 -6.327108859372E-03  1.684210659438E-02
 -1.369630203770E-02 -1.684210962637E-02  6.327121822982E-03
 -6.327123367348E-03  1.369626477048E-02  1.684211448062E-02
 -1.684210165998E-02 -1.369626253192E-02  6.327125376468E-03
 -4.260335746524E-02 -4.260336280583E-02 -6.543944858947E-02
  3.147096524859E-02  3.147096726586E-02 -1.323172824911E-01
 -9.475935200858E-03 -9.475923569213E-03  2.802157146817E-02
  9.475931733707E-03  9.475920541463E-03 -2.802156032422E-02
 -1.634829490137E-02  2.530924253335E-02 -3.247814326219E-02
  1.634827755780E-02  3.247815479157E-02 -2.530924644128E-02
  2.530925186432E-02 -1.634830110276E-02 -3.247814354322E-02
  3.247815081317E-02  1.634830739109E-02 -2.530925935945E-02
  1.257830396060E-02  1.257829935048E-02  1.003409360771E-03
 -1.617777224586E-02 -1.617778359507E-02  3.057017362629E-03
 -9.475911962694E-03  2.802157385349E-02 -9.475921106211E-03
  9.475924517515E-03 -2.802157917783E-02  9.475920261576E-03
 -1.634829590486E-02 -3.247815601963E-02  2.530925049872E-02
  1.634830159774E-02 -2.530925579960E-02  3.247815725044E-02
  1.257829916497E-02  1.003409652943E-03  1.257829932946E-02
 -1.617777468471E-02  3.057037212491E-03 -1.617776745218E-02
  2.530924014219E-02 -3.247814096755E-02 -1.634828220054E-02
  3.247815631727E-02 -2.530926047403E-02  1.634830126023E-02
  2.802157671363E-02 -9.475916424325E-03 -9.475923024652E-03
 -2.802156370649E-02  9.475928536451E-03  9.475920568058E-03
  1.003403511363E-03  1.257830364131E-02  1.257830521452E-02
  3.057030578974E-03 -1.617775348759E-02 -1.617776968942E-02
 -3.247815084714E-02 -1.634829083753E-02  2.530923994817E-02
 -2.530924295123E-02  1.634829521001E-02  3.247815435912E-02
 -3.247816498089E-02  2.530924001268E-02 -1.634829752973E-02
 -2.530924771249E-02  3.247814540583E-02  1.634829495552E-02
 -1.390770651998E-01 -1.390770711183E-01 -1.390770682320E-01
  1.390770862064E-01  1.390770836629E-01  1.390770993382E-01
  1.323172957806E-01 -3.147100168327E-02 -3.147099103066E-02
  6.543944434785E-02  4.260337910602E-02  4.260339207384E-02
 -3.147097655122E-02  1.323173066199E-01 -3.147098606613E-02
  4.260337473983E-02  6.543944483527E-02  4.260337526392E-02
 -3.147096628493E-02 -3.147098057318E-02  1.323173088775E-01
  4.260336694634E-02  4.260336870928E-02  6.543945495092E-02
 -3.968883339089E-08 -3.953411616676E-08 -4.861119049027E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.214652120234E-08 -4.279010263296E-08  3.322555712586E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.139077099338                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.424745317606E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.139077099338                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344594440397E-03 -1.554952903338E-04 -1.554953004888E-04
 -1.554952901231E-04 -2.344594443091E-03 -1.554952972683E-04
 -1.554952985246E-04 -1.554952945690E-04 -2.344594421406E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347432634457E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344635062970E-03 -1.555051567335E-04 -1.555051668889E-04
 -1.555051565228E-04 -2.344635065663E-03 -1.555051636675E-04
 -1.555051649247E-04 -1.555051609682E-04 -2.344635043980E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347438654094E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="25">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00025293                               "
     y3="   -0.00025293                               "
     z3="   -0.00025293                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35775293                               "
     y3="    1.35775293                               "
     z3="    1.35775293                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00093103                               "
     y3="    2.71701219                               "
     z3="    2.71701219                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488677                               "
     y3="    4.07358602                               "
     z3="    4.07358602                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71701219                               "
     y3="    0.00093103                               "
     z3="    2.71701219                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07358602                               "
     y3="    1.36488677                               "
     z3="    4.07358602                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71701219                               "
     y3="    2.71701219                               "
     z3="    0.00093103                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07358602                               "
     y3="    4.07358602                               "
     z3="    1.36488677                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43631847                               "
     y3="    0.00557863                               "
     z3="    0.00557863                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78118153                               "
     y3="    1.35192137                               "
     z3="    1.35192137                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43368142                               "
     y3="    2.70022672                               "
     z3="    2.70022673                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81667291                               "
     y3="    4.02098287                               "
     z3="    4.02098287                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14137885                               "
     y3="    0.00329519                               "
     z3="    2.71130866                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50619134                               "
     y3="    1.35420481                               "
     z3="    4.07612115                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14137885                               "
     y3="    2.71130866                               "
     z3="    0.00329519                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50619134                               "
     y3="    4.07612115                               "
     z3="    1.35420481                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00557863                               "
     y3="    5.43631847                               "
     z3="    0.00557863                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35192137                               "
     y3="    6.78118153                               "
     z3="    1.35192137                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00329519                               "
     y3="    8.14137885                               "
     z3="    2.71130866                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35420481                               "
     y3="    9.50619134                               "
     z3="    4.07612115                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70022672                               "
     y3="    5.43368142                               "
     z3="    2.70022673                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02098287                               "
     y3="    6.81667291                               "
     z3="    4.02098287                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71130866                               "
     y3="    8.14137885                               "
     z3="    0.00329519                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07612115                               "
     y3="    9.50619134                               "
     z3="    1.35420481                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00557863                               "
     y3="    0.00557863                               "
     z3="    5.43631847                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35192137                               "
     y3="    1.35192137                               "
     z3="    6.78118153                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00329519                               "
     y3="    2.71130866                               "
     z3="    8.14137885                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35420481                               "
     y3="    4.07612115                               "
     z3="    9.50619134                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71130866                               "
     y3="    0.00329519                               "
     z3="    8.14137885                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07612115                               "
     y3="    1.35420481                               "
     z3="    9.50619134                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70022672                               "
     y3="    2.70022672                               "
     z3="    5.43368142                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02098287                               "
     y3="    4.02098287                               "
     z3="    6.81667291                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42924346                               "
     y3="    5.42924346                               "
     z3="    0.00410780                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78825654                               "
     y3="    6.78825654                               "
     z3="    1.35339220                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43853947                               "
     y3="    8.14759905                               "
     z3="    2.70750973                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77896053                               "
     y3="    9.50999027                               "
     z3="    4.06990095                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14759905                               "
     y3="    5.43853947                               "
     z3="    2.70750973                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50999027                               "
     y3="    6.77896053                               "
     z3="    4.06990095                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14391398                               "
     y3="    8.14391398                               "
     z3="   -0.00738677                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50048781                               "
     y3="    9.50048781                               "
     z3="    1.35656897                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42924346                               "
     y3="    0.00410780                               "
     z3="    5.42924346                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78825654                               "
     y3="    1.35339220                               "
     z3="    6.78825654                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43853947                               "
     y3="    2.70750973                               "
     z3="    8.14759905                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77896053                               "
     y3="    4.06990095                               "
     z3="    9.50999027                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14391398                               "
     y3="   -0.00738677                               "
     z3="    8.14391398                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50048781                               "
     y3="    1.35656897                               "
     z3="    9.50048781                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14759905                               "
     y3="    2.70750973                               "
     z3="    5.43853947                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50999027                               "
     y3="    4.06990095                               "
     z3="    6.77896053                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00410780                               "
     y3="    5.42924346                               "
     z3="    5.42924346                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35339220                               "
     y3="    6.78825654                               "
     z3="    6.78825654                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738677                               "
     y3="    8.14391398                               "
     z3="    8.14391398                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35656897                               "
     y3="    9.50048781                               "
     z3="    9.50048781                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70750973                               "
     y3="    5.43853947                               "
     z3="    8.14759905                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06990095                               "
     y3="    6.77896053                               "
     z3="    9.50999027                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70750973                               "
     y3="    8.14759905                               "
     z3="    5.43853947                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06990095                               "
     y3="    9.50999027                               "
     z3="    6.77896053                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17016754                               "
     y3="    5.17016754                               "
     z3="    5.17016754                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04733245                               "
     y3="    7.04733245                               "
     z3="    7.04733245                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40082709                               "
     y3="    8.19651713                               "
     z3="    8.19651713                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78381858                               "
     y3="    9.51727328                               "
     z3="    9.51727327                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19651713                               "
     y3="    5.40082709                               "
     z3="    8.19651713                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51727328                               "
     y3="    6.78381858                               "
     z3="    9.51727328                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19651713                               "
     y3="    8.19651713                               "
     z3="    5.40082709                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51727328                               "
     y3="    9.51727328                               "
     z3="    6.78381858                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8647964                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005486                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0034009                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8622137                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8968710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3005773                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8620638                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004551                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0098275                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8621744                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8968317                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3016461                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8622373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002702                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009446                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8622242                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8968815                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3011767                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.862224                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.896881                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.193761                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.301177                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -8.385354840491E-03 -8.385357998186E-03 -8.385362881347E-03
  8.385361764303E-03  8.385364903604E-03  8.385344893085E-03
 -3.190681104623E-03  1.525849966979E-02  1.525850190069E-02
 -1.801289399065E-03 -1.243048032989E-02 -1.243047155378E-02
  1.525849417303E-02 -3.190675042261E-03  1.525850838517E-02
 -1.243047279223E-02 -1.801299094577E-03 -1.243048653290E-02
  1.525849484524E-02  1.525850344340E-02 -3.190675601082E-03
 -1.243048890598E-02 -1.243048922437E-02 -1.801285662581E-03
 -5.278382665599E-02  2.978599415427E-02  2.978598385036E-02
  5.278383264175E-02 -2.978600506143E-02 -2.978598278923E-02
 -6.289715232963E-02 -4.320113460652E-02 -4.320113464333E-02
 -1.253419342937E-01  2.745560282962E-02  2.745561342621E-02
  1.752691666085E-02  1.271382917414E-02 -6.484624962106E-03
  6.484633275652E-03 -1.271381723246E-02 -1.752692884047E-02
  1.752695774092E-02 -6.484625150545E-03  1.271380227210E-02
  6.484629554370E-03 -1.752693630618E-02 -1.271381100672E-02
  2.978600271184E-02 -5.278379751165E-02  2.978600705142E-02
 -2.978599189268E-02  5.278381733711E-02 -2.978598311526E-02
  1.271380687500E-02  1.752691595784E-02 -6.484653133396E-03
 -1.271381003518E-02  6.484657914308E-03 -1.752693176552E-02
 -4.320114165039E-02 -6.289713879444E-02 -4.320114732481E-02
  2.745559729908E-02 -1.253419386135E-01  2.745559650346E-02
 -6.484616460397E-03  1.752692260989E-02  1.271383211199E-02
 -1.752693035772E-02  6.484637336167E-03 -1.271381894473E-02
  2.978599012126E-02  2.978598926769E-02 -5.278381333643E-02
 -2.978597679265E-02 -2.978599556757E-02  5.278381110725E-02
  1.271382427624E-02 -6.484623546962E-03  1.752693743981E-02
 -1.271383522273E-02 -1.752692876466E-02  6.484612061491E-03
 -6.484630477336E-03  1.271383155674E-02  1.752690658453E-02
 -1.752691915755E-02 -1.271383091374E-02  6.484639747701E-03
 -4.320117466165E-02 -4.320115662569E-02 -6.289713835585E-02
  2.745560587261E-02  2.745560288296E-02 -1.253419385450E-01
 -9.562953803022E-03 -9.562950962278E-03  2.703388400247E-02
  9.562949882767E-03  9.562963616828E-03 -2.703388484915E-02
 -1.665348855755E-02  2.317241865406E-02 -3.030681970525E-02
  1.665349695143E-02  3.030682927727E-02 -2.317241361282E-02
  2.317242744315E-02 -1.665349878689E-02 -3.030682355974E-02
  3.030682888108E-02  1.665349121944E-02 -2.317239889604E-02
  1.243047380792E-02  1.243047999048E-02  1.801289038123E-03
 -1.525849923809E-02 -1.525849881972E-02  3.190684266961E-03
 -9.562956483075E-03  2.703390191945E-02 -9.562960609084E-03
  9.562960101768E-03 -2.703389661354E-02  9.562959060100E-03
 -1.665350221729E-02 -3.030683560010E-02  2.317241003217E-02
  1.665349138996E-02 -2.317240693293E-02  3.030681870326E-02
  1.243047748558E-02  1.801288005224E-03  1.243048448757E-02
 -1.525850146152E-02  3.190689065289E-03 -1.525850312578E-02
  2.317241503513E-02 -3.030683235466E-02 -1.665349177727E-02
  3.030682606675E-02 -2.317241563023E-02  1.665348783435E-02
  2.703386923474E-02 -9.562947091967E-03 -9.562957803723E-03
 -2.703389118908E-02  9.562945713161E-03  9.562951736708E-03
  1.801286549066E-03  1.243049240725E-02  1.243048730164E-02
  3.190681890526E-03 -1.525849314680E-02 -1.525849245013E-02
 -3.030682466726E-02 -1.665350630921E-02  2.317241855358E-02
 -2.317240702170E-02  1.665350784076E-02  3.030683558643E-02
 -3.030682778475E-02  2.317241220386E-02 -1.665348681727E-02
 -2.317241306451E-02  3.030683323175E-02  1.665350816970E-02
 -1.320935366201E-01 -1.320935340934E-01 -1.320935311620E-01
  1.320935036046E-01  1.320935256687E-01  1.320935164646E-01
  1.253419662057E-01 -2.745562339255E-02 -2.745561205404E-02
  6.289715256835E-02  4.320112896018E-02  4.320112826007E-02
 -2.745560106644E-02  1.253419447726E-01 -2.745559991944E-02
  4.320114518731E-02  6.289715296755E-02  4.320114165530E-02
 -2.745560782515E-02 -2.745561363918E-02  1.253419683482E-01
  4.320115030316E-02  4.320115367730E-02  6.289713733936E-02
 -6.931305110419E-08 -6.571590735039E-08 -6.954101420729E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.694153100057E-08 -2.124525335206E-08 -2.670155899748E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.132093536620                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.404496721676E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.132093536620                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344720052726E-03 -1.549943354615E-04 -1.549943347701E-04
 -1.549943336921E-04 -2.344720060151E-03 -1.549943310355E-04
 -1.549943348754E-04 -1.549943308948E-04 -2.344720035139E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347451248565E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344790491357E-03 -1.550118202885E-04 -1.550118195968E-04
 -1.550118185191E-04 -2.344790498781E-03 -1.550118158620E-04
 -1.550118197021E-04 -1.550118157213E-04 -2.344790473772E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347461686481E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="26">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00028160                               "
     y3="   -0.00028160                               "
     z3="   -0.00028160                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35778160                               "
     y3="    1.35778160                               "
     z3="    1.35778160                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00092125                               "
     y3="    2.71706640                               "
     z3="    2.71706640                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488461                               "
     y3="    4.07354461                               "
     z3="    4.07354462                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71706640                               "
     y3="    0.00092125                               "
     z3="    2.71706639                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07354461                               "
     y3="    1.36488461                               "
     z3="    4.07354461                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71706639                               "
     y3="    2.71706640                               "
     z3="    0.00092125                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07354462                               "
     y3="    4.07354462                               "
     z3="    1.36488461                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43613290                               "
     y3="    0.00568327                               "
     z3="    0.00568327                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78136710                               "
     y3="    1.35181673                               "
     z3="    1.35181673                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43346121                               "
     y3="    2.70008759                               "
     z3="    2.70008759                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81623145                               "
     y3="    4.02109062                               "
     z3="    4.02109063                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14143274                               "
     y3="    0.00334138                               "
     z3="    2.71128832                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50621168                               "
     y3="    1.35415862                               "
     z3="    4.07606726                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14143274                               "
     y3="    2.71128832                               "
     z3="    0.00334138                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50621168                               "
     y3="    4.07606726                               "
     z3="    1.35415862                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00568327                               "
     y3="    5.43613290                               "
     z3="    0.00568327                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35181673                               "
     y3="    6.78136710                               "
     z3="    1.35181673                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00334138                               "
     y3="    8.14143274                               "
     z3="    2.71128832                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35415862                               "
     y3="    9.50621168                               "
     z3="    4.07606726                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70008759                               "
     y3="    5.43346121                               "
     z3="    2.70008759                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02109063                               "
     y3="    6.81623145                               "
     z3="    4.02109062                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71128832                               "
     y3="    8.14143274                               "
     z3="    0.00334138                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07606726                               "
     y3="    9.50621168                               "
     z3="    1.35415862                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00568327                               "
     y3="    0.00568327                               "
     z3="    5.43613290                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35181673                               "
     y3="    1.35181673                               "
     z3="    6.78136710                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00334138                               "
     y3="    2.71128832                               "
     z3="    8.14143274                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35415862                               "
     y3="    4.07606726                               "
     z3="    9.50621168                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71128832                               "
     y3="    0.00334138                               "
     z3="    8.14143274                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07606726                               "
     y3="    1.35415862                               "
     z3="    9.50621168                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70008759                               "
     y3="    2.70008759                               "
     z3="    5.43346121                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02109062                               "
     y3="    4.02109062                               "
     z3="    6.81623145                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42921259                               "
     y3="    5.42921259                               "
     z3="    0.00420090                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78828741                               "
     y3="    6.78828741                               "
     z3="    1.35329911                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43848597                               "
     y3="    8.14768593                               "
     z3="    2.70740064                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77901403                               "
     y3="    9.51009936                               "
     z3="    4.06981407                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14768593                               "
     y3="    5.43848597                               "
     z3="    2.70740064                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51009936                               "
     y3="    6.77901403                               "
     z3="    4.06981407                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14395538                               "
     y3="    8.14395539                               "
     z3="   -0.00738461                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50043360                               "
     y3="    9.50043360                               "
     z3="    1.35657875                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42921259                               "
     y3="    0.00420090                               "
     z3="    5.42921259                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78828741                               "
     y3="    1.35329910                               "
     z3="    6.78828741                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43848597                               "
     y3="    2.70740064                               "
     z3="    8.14768593                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77901403                               "
     y3="    4.06981407                               "
     z3="    9.51009936                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14395539                               "
     y3="   -0.00738461                               "
     z3="    8.14395539                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50043360                               "
     y3="    1.35657875                               "
     z3="    9.50043360                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14768593                               "
     y3="    2.70740064                               "
     z3="    5.43848597                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51009936                               "
     y3="    4.06981407                               "
     z3="    6.77901403                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00420089                               "
     y3="    5.42921259                               "
     z3="    5.42921259                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35329910                               "
     y3="    6.78828741                               "
     z3="    6.78828741                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738461                               "
     y3="    8.14395539                               "
     z3="    8.14395539                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35657875                               "
     y3="    9.50043360                               "
     z3="    9.50043361                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70740064                               "
     y3="    5.43848597                               "
     z3="    8.14768593                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06981407                               "
     y3="    6.77901403                               "
     z3="    9.51009936                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70740064                               "
     y3="    8.14768593                               "
     z3="    5.43848597                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06981407                               "
     y3="    9.51009936                               "
     z3="    6.77901403                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16970262                               "
     y3="    5.16970262                               "
     z3="    5.16970262                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04779737                               "
     y3="    7.04779737                               "
     z3="    7.04779737                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40126855                               "
     y3="    8.19640938                               "
     z3="    8.19640938                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78403879                               "
     y3="    9.51741241                               "
     z3="    9.51741241                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19640938                               "
     y3="    5.40126855                               "
     z3="    8.19640937                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51741241                               "
     y3="    6.78403879                               "
     z3="    9.51741241                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19640938                               "
     y3="    8.19640938                               "
     z3="    5.40126855                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51741241                               "
     y3="    9.51741241                               "
     z3="    6.78403879                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8663319                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006479                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0041271                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8632888                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8979461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3027676                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8630652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005278                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0122499                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8632299                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8978872                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3039190                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8633234                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003113                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011288                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8633040                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8979613                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3034529                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8633042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004192                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8633041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8979614                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3034466                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.863304                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.897961                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.195028                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.303447                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -8.038481211990E-03 -8.038471045277E-03 -8.038475160813E-03
  8.038485925372E-03  8.038469376902E-03  8.038474916769E-03
 -3.480172805116E-03  1.446025105676E-02  1.446024528824E-02
 -2.740405596628E-03 -1.220443934212E-02 -1.220443618551E-02
  1.446025862001E-02 -3.480159698154E-03  1.446025255841E-02
 -1.220444214893E-02 -2.740421540761E-03 -1.220443848325E-02
  1.446027025284E-02  1.446024417947E-02 -3.480160039140E-03
 -1.220445128771E-02 -1.220445477229E-02 -2.740423127749E-03
 -4.938819275946E-02  2.783951817041E-02  2.783953151427E-02
  4.938819349109E-02 -2.783952952257E-02 -2.783952338924E-02
 -5.853601429483E-02 -4.358484669270E-02 -4.358485327699E-02
 -1.168674315799E-01  2.257793564856E-02  2.257792462435E-02
  1.857229551103E-02  1.147489649565E-02 -7.105015477476E-03
  7.105026396260E-03 -1.147491621408E-02 -1.857230179155E-02
  1.857228758720E-02 -7.105031555688E-03  1.147491470246E-02
  7.105032790665E-03 -1.857229973274E-02 -1.147490195292E-02
  2.783952539686E-02 -4.938819135520E-02  2.783953656607E-02
 -2.783952640218E-02  4.938818075572E-02 -2.783953007333E-02
  1.147490783205E-02  1.857228566609E-02 -7.105026077306E-03
 -1.147491124024E-02  7.105030745046E-03 -1.857230433569E-02
 -4.358486097893E-02 -5.853600761205E-02 -4.358485283270E-02
  2.257793479103E-02 -1.168674358049E-01  2.257791611981E-02
 -7.105034816723E-03  1.857230069458E-02  1.147489931220E-02
 -1.857229313560E-02  7.105033262629E-03 -1.147491129630E-02
  2.783952482354E-02  2.783953719731E-02 -4.938820021313E-02
 -2.783954552466E-02 -2.783951681851E-02  4.938819339410E-02
  1.147490928887E-02 -7.105032823541E-03  1.857230647159E-02
 -1.147491781449E-02 -1.857231583228E-02  7.105025518896E-03
 -7.105029040754E-03  1.147490025829E-02  1.857229608545E-02
 -1.857229381069E-02 -1.147491115966E-02  7.105028915692E-03
 -4.358488682473E-02 -4.358487583216E-02 -5.853604079009E-02
  2.257791754918E-02  2.257791800836E-02 -1.168674317441E-01
 -9.607008015641E-03 -9.607015690654E-03  2.579910681673E-02
  9.606990665686E-03  9.607023117119E-03 -2.579907938405E-02
 -1.659892582270E-02  1.996093954606E-02 -2.754194566363E-02
  1.659894232112E-02  2.754194369111E-02 -1.996094733089E-02
  1.996095304095E-02 -1.659894357733E-02 -2.754194016765E-02
  2.754194605681E-02  1.659894563778E-02 -1.996094390881E-02
  1.220443861485E-02  1.220444463022E-02  2.740417190250E-03
 -1.446024759264E-02 -1.446025209377E-02  3.480167313759E-03
 -9.607012869460E-03  2.579909568333E-02 -9.607007624220E-03
  9.607013841679E-03 -2.579909812257E-02  9.607004225304E-03
 -1.659891801493E-02 -2.754193590254E-02  1.996095633104E-02
  1.659893306915E-02 -1.996096722663E-02  2.754191774744E-02
  1.220444168128E-02  2.740428552244E-03  1.220443040162E-02
 -1.446024867842E-02  3.480163556672E-03 -1.446026190979E-02
  1.996095265232E-02 -2.754193702423E-02 -1.659893488938E-02
  2.754194300156E-02 -1.996093838501E-02  1.659892671584E-02
  2.579906960271E-02 -9.607015243886E-03 -9.606999594956E-03
 -2.579909093833E-02  9.607012308565E-03  9.607018735257E-03
  2.740416004842E-03  1.220445078644E-02  1.220444599169E-02
  3.480164562721E-03 -1.446024974235E-02 -1.446024769676E-02
 -2.754195173659E-02 -1.659892334076E-02  1.996093439800E-02
 -1.996095021099E-02  1.659895054813E-02  2.754194101011E-02
 -2.754193981869E-02  1.996095031713E-02 -1.659891915017E-02
 -1.996094315951E-02  2.754194622723E-02  1.659892713311E-02
 -1.240471437161E-01 -1.240471415866E-01 -1.240471658475E-01
  1.240471557698E-01  1.240471748703E-01  1.240471542664E-01
  1.168674725920E-01 -2.257792856927E-02 -2.257792089080E-02
  5.853600271808E-02  4.358485668775E-02  4.358486773542E-02
 -2.257790454458E-02  1.168674642642E-01 -2.257791964582E-02
  4.358486917062E-02  5.853601164980E-02  4.358485727841E-02
 -2.257792714414E-02 -2.257792128645E-02  1.168674658640E-01
  4.358485955465E-02  4.358486265067E-02  5.853601008816E-02
 -3.711391127931E-08 -4.222620305309E-08 -4.430033143460E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.473334021061E-09 -1.132480859368E-09 -9.021117601063E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.124047174870                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.379675860535E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.124047174870                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345307708707E-03 -1.538262755886E-04 -1.538262737739E-04
 -1.538262719001E-04 -2.345307716114E-03 -1.538262743117E-04
 -1.538262746674E-04 -1.538262731467E-04 -2.345307692995E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347538330185E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345414291730E-03 -1.538536286319E-04 -1.538536268168E-04
 -1.538536249434E-04 -2.345414299137E-03 -1.538536273556E-04
 -1.538536277103E-04 -1.538536261906E-04 -2.345414276020E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347554124140E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="27">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00031513                               "
     y3="   -0.00031513                               "
     z3="   -0.00031513                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35781513                               "
     y3="    1.35781513                               "
     z3="    1.35781513                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00090911                               "
     y3="    2.71712907                               "
     z3="    2.71712907                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36488003                               "
     y3="    4.07349562                               "
     z3="    4.07349562                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71712907                               "
     y3="    0.00090911                               "
     z3="    2.71712907                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07349562                               "
     y3="    1.36488003                               "
     z3="    4.07349562                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71712907                               "
     y3="    2.71712907                               "
     z3="    0.00090911                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07349562                               "
     y3="    4.07349562                               "
     z3="    1.36488003                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43591844                               "
     y3="    0.00580419                               "
     z3="    0.00580419                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78158156                               "
     y3="    1.35169581                               "
     z3="    1.35169581                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43320679                               "
     y3="    2.69992050                               "
     z3="    2.69992050                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81572186                               "
     y3="    4.02120929                               "
     z3="    4.02120929                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14149908                               "
     y3="    0.00339397                               "
     z3="    2.71126319                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50623681                               "
     y3="    1.35410603                               "
     z3="    4.07600092                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14149908                               "
     y3="    2.71126319                               "
     z3="    0.00339397                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50623681                               "
     y3="    4.07600092                               "
     z3="    1.35410603                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00580419                               "
     y3="    5.43591844                               "
     z3="    0.00580419                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35169581                               "
     y3="    6.78158156                               "
     z3="    1.35169581                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00339397                               "
     y3="    8.14149908                               "
     z3="    2.71126319                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35410603                               "
     y3="    9.50623681                               "
     z3="    4.07600092                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69992050                               "
     y3="    5.43320679                               "
     z3="    2.69992050                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02120929                               "
     y3="    6.81572186                               "
     z3="    4.02120929                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71126319                               "
     y3="    8.14149908                               "
     z3="    0.00339397                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07600092                               "
     y3="    9.50623681                               "
     z3="    1.35410603                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00580419                               "
     y3="    0.00580419                               "
     z3="    5.43591844                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35169581                               "
     y3="    1.35169581                               "
     z3="    6.78158156                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00339397                               "
     y3="    2.71126319                               "
     z3="    8.14149908                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35410603                               "
     y3="    4.07600092                               "
     z3="    9.50623681                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71126319                               "
     y3="    0.00339397                               "
     z3="    8.14149908                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07600092                               "
     y3="    1.35410603                               "
     z3="    9.50623681                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69992050                               "
     y3="    2.69992050                               "
     z3="    5.43320679                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02120929                               "
     y3="    4.02120929                               "
     z3="    6.81572186                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42917558                               "
     y3="    5.42917558                               "
     z3="    0.00430947                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78832442                               "
     y3="    6.78832442                               "
     z3="    1.35319053                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43842188                               "
     y3="    8.14778330                               "
     z3="    2.70727601                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77907812                               "
     y3="    9.51022399                               "
     z3="    4.06971670                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14778330                               "
     y3="    5.43842187                               "
     z3="    2.70727601                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51022399                               "
     y3="    6.77907812                               "
     z3="    4.06971671                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14400438                               "
     y3="    8.14400438                               "
     z3="   -0.00738003                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50037093                               "
     y3="    9.50037093                               "
     z3="    1.35659089                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42917558                               "
     y3="    0.00430947                               "
     z3="    5.42917558                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78832442                               "
     y3="    1.35319053                               "
     z3="    6.78832442                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43842188                               "
     y3="    2.70727601                               "
     z3="    8.14778330                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77907813                               "
     y3="    4.06971671                               "
     z3="    9.51022399                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14400438                               "
     y3="   -0.00738003                               "
     z3="    8.14400438                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50037093                               "
     y3="    1.35659089                               "
     z3="    9.50037093                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14778330                               "
     y3="    2.70727601                               "
     z3="    5.43842187                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51022399                               "
     y3="    4.06971670                               "
     z3="    6.77907812                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00430947                               "
     y3="    5.42917558                               "
     z3="    5.42917558                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35319053                               "
     y3="    6.78832442                               "
     z3="    6.78832442                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00738003                               "
     y3="    8.14400438                               "
     z3="    8.14400438                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35659089                               "
     y3="    9.50037093                               "
     z3="    9.50037093                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70727601                               "
     y3="    5.43842188                               "
     z3="    8.14778330                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06971671                               "
     y3="    6.77907813                               "
     z3="    9.51022399                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70727601                               "
     y3="    8.14778330                               "
     z3="    5.43842188                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06971671                               "
     y3="    9.51022399                               "
     z3="    6.77907813                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16916502                               "
     y3="    5.16916502                               "
     z3="    5.16916502                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04833498                               "
     y3="    7.04833497                               "
     z3="    7.04833498                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40177814                               "
     y3="    8.19629071                               "
     z3="    8.19629071                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78429321                               "
     y3="    9.51757950                               "
     z3="    9.51757950                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19629071                               "
     y3="    5.40177814                               "
     z3="    8.19629071                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51757950                               "
     y3="    6.78429321                               "
     z3="    9.51757950                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19629071                               "
     y3="    8.19629071                               "
     z3="    5.40177814                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51757950                               "
     y3="    9.51757950                               "
     z3="    6.78429321                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8678826                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007462                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0054461                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8644470                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8991043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3053934                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8640483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006289                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0175404                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8643399                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8989972                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3060301                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8645042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003968                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013928                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8644713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8991286                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3060514                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8644716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000480                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005283                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8644715                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8991288                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3060553                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.864471                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.899129                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.196536                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.306055                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -7.654278791517E-03 -7.654241736594E-03 -7.654253039012E-03
  7.654222417985E-03  7.654242617313E-03  7.654268966419E-03
 -3.569631938797E-03  1.314942623754E-02  1.314942513721E-02
 -3.556356061101E-03 -1.232456567723E-02 -1.232456010657E-02
  1.314942775528E-02 -3.569655299812E-03  1.314941711708E-02
 -1.232457685256E-02 -3.556328756173E-03 -1.232456637773E-02
  1.314942532573E-02  1.314941899415E-02 -3.569656715616E-03
 -1.232456512950E-02 -1.232455190584E-02 -3.556313205436E-03
 -4.709309408583E-02  2.555122262813E-02  2.555120991388E-02
  4.709313102097E-02 -2.555121522932E-02 -2.555122452470E-02
 -5.387638499455E-02 -4.424089379839E-02 -4.424088854489E-02
 -1.073463025428E-01  1.703287730308E-02  1.703289419978E-02
  1.984611450895E-02  1.037070929596E-02 -7.219730656348E-03
  7.219717831489E-03 -1.037070835148E-02 -1.984613284382E-02
  1.984612433759E-02 -7.219736525454E-03  1.037072647479E-02
  7.219712303092E-03 -1.984611708639E-02 -1.037069404317E-02
  2.555123630657E-02 -4.709312019781E-02  2.555120144683E-02
 -2.555123280527E-02  4.709311091363E-02 -2.555122504203E-02
  1.037069670246E-02  1.984612106304E-02 -7.219719418748E-03
 -1.037071904996E-02  7.219735084632E-03 -1.984613283665E-02
 -4.424092332100E-02 -5.387640074208E-02 -4.424088865844E-02
  1.703289715480E-02 -1.073463013841E-01  1.703290415252E-02
 -7.219719614304E-03  1.984612101799E-02  1.037071635294E-02
 -1.984613004894E-02  7.219725333135E-03 -1.037070455692E-02
  2.555123224199E-02  2.555121196747E-02 -4.709309815596E-02
 -2.555122287188E-02 -2.555123872619E-02  4.709309645895E-02
  1.037069746551E-02 -7.219718025940E-03  1.984612219272E-02
 -1.037076157340E-02 -1.984611458962E-02  7.219733515152E-03
 -7.219732282383E-03  1.037070354865E-02  1.984611721394E-02
 -1.984613337101E-02 -1.037071415219E-02  7.219731376855E-03
 -4.424092549728E-02 -4.424092258936E-02 -5.387640322478E-02
  1.703289040369E-02  1.703288396933E-02 -1.073462527530E-01
 -9.650148201765E-03 -9.650144535834E-03  2.438228404135E-02
  9.650135360461E-03  9.650154447272E-03 -2.438230487983E-02
 -1.655582240898E-02  1.646375479594E-02 -2.449258646033E-02
  1.655583660725E-02  2.449257933403E-02 -1.646374499903E-02
  1.646377033767E-02 -1.655583682622E-02 -2.449257467890E-02
  2.449258141051E-02  1.655584389011E-02 -1.646375121325E-02
  1.232456065601E-02  1.232454182544E-02  3.556326904336E-03
 -1.314942611253E-02 -1.314941071183E-02  3.569655272146E-03
 -9.650138843523E-03  2.438229779746E-02 -9.650140651404E-03
  9.650139042471E-03 -2.438228864160E-02  9.650135625549E-03
 -1.655580725471E-02 -2.449257838692E-02  1.646375356802E-02
  1.655583230657E-02 -1.646375346181E-02  2.449256193508E-02
  1.232457229601E-02  3.556334449728E-03  1.232457497616E-02
 -1.314941708746E-02  3.569646953729E-03 -1.314942774453E-02
  1.646375521490E-02 -2.449257771425E-02 -1.655582108267E-02
  2.449258279813E-02 -1.646375848011E-02  1.655582479543E-02
  2.438230836782E-02 -9.650151631280E-03 -9.650143425876E-03
 -2.438228749755E-02  9.650141406263E-03  9.650143898059E-03
  3.556318170537E-03  1.232456469823E-02  1.232454812328E-02
  3.569661239381E-03 -1.314941093494E-02 -1.314941233251E-02
 -2.449257718347E-02 -1.655581047262E-02  1.646376323457E-02
 -1.646376593766E-02  1.655582919944E-02  2.449256108724E-02
 -2.449256843249E-02  1.646375261253E-02 -1.655581036703E-02
 -1.646376906265E-02  2.449256765971E-02  1.655583529521E-02
 -1.144211833673E-01 -1.144211744187E-01 -1.144212153994E-01
  1.144211938480E-01  1.144212028275E-01  1.144211838401E-01
  1.073462824729E-01 -1.703289976499E-02 -1.703289039755E-02
  5.387637441628E-02  4.424089473494E-02  4.424087924038E-02
 -1.703290267174E-02  1.073462922700E-01 -1.703289781753E-02
  4.424087837009E-02  5.387638718592E-02  4.424090354693E-02
 -1.703290807899E-02 -1.703291041658E-02  1.073463171602E-01
  4.424090226124E-02  4.424091235296E-02  5.387639487879E-02
 -6.445454996732E-08 -4.505429198666E-08 -5.983364532638E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.664751199064E-07 -8.781066941919E-08 -1.404536855281E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.114421215399                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.352781638361E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.114421215399                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345718415116E-03 -1.528058303491E-04 -1.528058295917E-04
 -1.528058266070E-04 -2.345718417518E-03 -1.528058205501E-04
 -1.528058289662E-04 -1.528058218819E-04 -2.345718393798E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347599189998E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345865958442E-03 -1.528454525100E-04 -1.528454517525E-04
 -1.528454487679E-04 -2.345865960843E-03 -1.528454427136E-04
 -1.528454511269E-04 -1.528454440454E-04 -2.345865937126E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347621053637E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="28">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00035695                               "
     y3="   -0.00035695                               "
     z3="   -0.00035695                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35785695                               "
     y3="    1.35785695                               "
     z3="    1.35785696                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00089306                               "
     y3="    2.71720596                               "
     z3="    2.71720596                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36487148                               "
     y3="    4.07343322                               "
     z3="    4.07343322                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71720596                               "
     y3="    0.00089306                               "
     z3="    2.71720596                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07343322                               "
     y3="    1.36487148                               "
     z3="    4.07343322                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71720596                               "
     y3="    2.71720596                               "
     z3="    0.00089306                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07343322                               "
     y3="    4.07343322                               "
     z3="    1.36487148                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43565300                               "
     y3="    0.00595272                               "
     z3="    0.00595272                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78184700                               "
     y3="    1.35154728                               "
     z3="    1.35154728                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43289414                               "
     y3="    2.69970518                               "
     z3="    2.69970518                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81509628                               "
     y3="    4.02134599                               "
     z3="    4.02134599                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14158715                               "
     y3="    0.00345774                               "
     z3="    2.71123016                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50626984                               "
     y3="    1.35404226                               "
     z3="    4.07591285                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14158715                               "
     y3="    2.71123016                               "
     z3="    0.00345774                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50626984                               "
     y3="    4.07591285                               "
     z3="    1.35404226                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00595272                               "
     y3="    5.43565300                               "
     z3="    0.00595272                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35154728                               "
     y3="    6.78184700                               "
     z3="    1.35154727                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00345774                               "
     y3="    8.14158715                               "
     z3="    2.71123016                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35404226                               "
     y3="    9.50626984                               "
     z3="    4.07591285                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69970518                               "
     y3="    5.43289414                               "
     z3="    2.69970518                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02134599                               "
     y3="    6.81509628                               "
     z3="    4.02134599                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71123016                               "
     y3="    8.14158715                               "
     z3="    0.00345774                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07591285                               "
     y3="    9.50626984                               "
     z3="    1.35404226                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00595272                               "
     y3="    0.00595272                               "
     z3="    5.43565300                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35154727                               "
     y3="    1.35154728                               "
     z3="    6.78184700                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00345774                               "
     y3="    2.71123016                               "
     z3="    8.14158715                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35404226                               "
     y3="    4.07591285                               "
     z3="    9.50626984                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71123016                               "
     y3="    0.00345774                               "
     z3="    8.14158715                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07591285                               "
     y3="    1.35404226                               "
     z3="    9.50626984                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69970518                               "
     y3="    2.69970518                               "
     z3="    5.43289414                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02134599                               "
     y3="    4.02134599                               "
     z3="    6.81509628                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42912806                               "
     y3="    5.42912806                               "
     z3="    0.00444446                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78837194                               "
     y3="    6.78837194                               "
     z3="    1.35305554                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43833974                               "
     y3="    8.14789826                               "
     z3="    2.70712499                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77916026                               "
     y3="    9.51037501                               "
     z3="    4.06960174                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14789826                               "
     y3="    5.43833974                               "
     z3="    2.70712499                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51037501                               "
     y3="    6.77916026                               "
     z3="    4.06960174                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14406678                               "
     y3="    8.14406678                               "
     z3="   -0.00737148                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50029404                               "
     y3="    9.50029404                               "
     z3="    1.35660694                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42912806                               "
     y3="    0.00444446                               "
     z3="    5.42912806                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78837194                               "
     y3="    1.35305554                               "
     z3="    6.78837194                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43833974                               "
     y3="    2.70712499                               "
     z3="    8.14789826                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77916026                               "
     y3="    4.06960174                               "
     z3="    9.51037501                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14406678                               "
     y3="   -0.00737148                               "
     z3="    8.14406678                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50029404                               "
     y3="    1.35660694                               "
     z3="    9.50029404                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14789826                               "
     y3="    2.70712499                               "
     z3="    5.43833974                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51037501                               "
     y3="    4.06960174                               "
     z3="    6.77916026                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00444446                               "
     y3="    5.42912806                               "
     z3="    5.42912806                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35305554                               "
     y3="    6.78837194                               "
     z3="    6.78837194                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00737148                               "
     y3="    8.14406678                               "
     z3="    8.14406678                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35660694                               "
     y3="    9.50029404                               "
     z3="    9.50029404                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70712499                               "
     y3="    5.43833974                               "
     z3="    8.14789826                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06960174                               "
     y3="    6.77916026                               "
     z3="    9.51037501                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70712499                               "
     y3="    8.14789826                               "
     z3="    5.43833974                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06960174                               "
     y3="    9.51037501                               "
     z3="    6.77916026                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16850372                               "
     y3="    5.16850372                               "
     z3="    5.16850372                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04899627                               "
     y3="    7.04899627                               "
     z3="    7.04899627                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40240372                               "
     y3="    8.19615401                               "
     z3="    8.19615401                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78460586                               "
     y3="    9.51779482                               "
     z3="    9.51779482                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19615401                               "
     y3="    5.40240372                               "
     z3="    8.19615401                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51779482                               "
     y3="    6.78460586                               "
     z3="    9.51779482                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19615401                               "
     y3="    8.19615401                               "
     z3="    5.40240372                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51779482                               "
     y3="    9.51779482                               "
     z3="    6.78460586                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8698610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008954                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0073215                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8657514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9004087                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3084904                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8651063                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007899                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0227444                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8655770                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9002343                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3089506                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8658418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005013                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017085                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8657892                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9004465                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3092194                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8657897                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000593                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006530                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8657895                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9004468                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3092263                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.865789                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.900447                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.198398                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.309226                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -7.170890751856E-03 -7.170897421593E-03 -7.170900141039E-03
  7.170910296460E-03  7.170893167850E-03  7.170889311592E-03
 -3.510207759148E-03  1.215426303193E-02  1.215426896351E-02
 -4.814042123208E-03 -1.206456328920E-02 -1.206459160569E-02
  1.215425855622E-02 -3.510211155349E-03  1.215425969761E-02
 -1.206458129967E-02 -4.814041901845E-03 -1.206458942473E-02
  1.215424937454E-02  1.215426525369E-02 -3.510206378256E-03
 -1.206459453583E-02 -1.206460261041E-02 -4.814050014995E-03
 -4.279373705875E-02  2.385779806152E-02  2.385781493435E-02
  4.279373784649E-02 -2.385782850313E-02 -2.385781675026E-02
 -4.790191108995E-02 -4.466852885853E-02 -4.466852373076E-02
 -9.665871731117E-02  1.073938904274E-02  1.073936533106E-02
  2.069746087601E-02  8.651305958111E-03 -7.370590116305E-03
  7.370568677488E-03 -8.651306045261E-03 -2.069744519723E-02
  2.069745314869E-02 -7.370577307647E-03  8.651304076721E-03
  7.370562063397E-03 -2.069744326603E-02 -8.651305724641E-03
  2.385782699982E-02 -4.279374003855E-02  2.385782383719E-02
 -2.385783775887E-02  4.279373174170E-02 -2.385782311913E-02
  8.651304601090E-03  2.069745315474E-02 -7.370574154670E-03
 -8.651298587358E-03  7.370572108137E-03 -2.069744775662E-02
 -4.466852927694E-02 -4.790191006352E-02 -4.466851401090E-02
  1.073935995779E-02 -9.665874619116E-02  1.073939749030E-02
 -7.370573201351E-03  2.069747471626E-02  8.651290935920E-03
 -2.069743985130E-02  7.370573475189E-03 -8.651310298130E-03
  2.385782551140E-02  2.385782165288E-02 -4.279374048045E-02
 -2.385783340181E-02 -2.385783360381E-02  4.279372548248E-02
  8.651302760658E-03 -7.370574721556E-03  2.069744651829E-02
 -8.651286348568E-03 -2.069745981037E-02  7.370575071719E-03
 -7.370573672286E-03  8.651287565059E-03  2.069745599093E-02
 -2.069744665820E-02 -8.651281466208E-03  7.370570571164E-03
 -4.466852345202E-02 -4.466853021464E-02 -4.790188130354E-02
  1.073937593668E-02  1.073935666926E-02 -9.665873723128E-02
 -9.238566496079E-03 -9.238568986694E-03  2.316592963119E-02
  9.238563634501E-03  9.238586840877E-03 -2.316591398841E-02
 -1.644941557619E-02  1.228958131458E-02 -2.080022059131E-02
  1.644942972758E-02  2.080018695232E-02 -1.228956959329E-02
  1.228956255342E-02 -1.644945719959E-02 -2.080018565761E-02
  2.080018159042E-02  1.644944879163E-02 -1.228955602574E-02
  1.206458282162E-02  1.206459037517E-02  4.814035842386E-03
 -1.215427398227E-02 -1.215424762324E-02  3.510216724212E-03
 -9.238577512653E-03  2.316591801804E-02 -9.238578627284E-03
  9.238581244826E-03 -2.316590983255E-02  9.238573688173E-03
 -1.644943613805E-02 -2.080019570489E-02  1.228956541550E-02
  1.644944457186E-02 -1.228956318084E-02  2.080018847966E-02
  1.206457367630E-02  4.814036252665E-03  1.206458602138E-02
 -1.215425969577E-02  3.510218926495E-03 -1.215425950554E-02
  1.228957695724E-02 -2.080020248353E-02 -1.644943156163E-02
  2.080021701771E-02 -1.228957577925E-02  1.644941766281E-02
  2.316592037206E-02 -9.238575730034E-03 -9.238567056895E-03
 -2.316592133434E-02  9.238573668408E-03  9.238563691749E-03
  4.814047637600E-03  1.206459409727E-02  1.206459310756E-02
  3.510210868081E-03 -1.215427092667E-02 -1.215424692704E-02
 -2.080018653625E-02 -1.644941352887E-02  1.228957189409E-02
 -1.228957281720E-02  1.644943064459E-02  2.080017256279E-02
 -2.080019371116E-02  1.228956853118E-02 -1.644942279482E-02
 -1.228956375704E-02  2.080020819398E-02  1.644943791125E-02
 -1.034425213429E-01 -1.034425031676E-01 -1.034424923953E-01
  1.034424729846E-01  1.034424724407E-01  1.034424693238E-01
  9.665873573954E-02 -1.073937513986E-02 -1.073937775089E-02
  4.790192692450E-02  4.466853741989E-02  4.466853186221E-02
 -1.073936776868E-02  9.665874025058E-02 -1.073937011640E-02
  4.466853413298E-02  4.790191574310E-02  4.466853332866E-02
 -1.073936422982E-02 -1.073938749431E-02  9.665872205758E-02
  4.466853409412E-02  4.466853112588E-02  4.790190561375E-02
 -8.399152168355E-09 -6.728316966683E-09 -9.332387337973E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.971981727445E-08 -4.788596686576E-09 -4.633157234089E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.103442521343                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.322171728641E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.103442521343                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.347291916343E-03 -1.510901186999E-04 -1.510901169335E-04
 -1.510901164579E-04 -2.347291925272E-03 -1.510901140690E-04
 -1.510901170920E-04 -1.510901129531E-04 -2.347291906697E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347832359444E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.347483530972E-03 -1.511445095436E-04 -1.511445077780E-04
 -1.511445073015E-04 -2.347483539899E-03 -1.511445049161E-04
 -1.511445079365E-04 -1.511445038003E-04 -2.347483521323E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347860753768E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="29">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00040917                               "
     y3="   -0.00040917                               "
     z3="   -0.00040917                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35790917                               "
     y3="    1.35790917                               "
     z3="    1.35790917                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00087190                               "
     y3="    2.71730041                               "
     z3="    2.71730041                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36485588                               "
     y3="    4.07335330                               "
     z3="    4.07335330                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71730041                               "
     y3="    0.00087190                               "
     z3="    2.71730041                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07335330                               "
     y3="    1.36485588                               "
     z3="    4.07335330                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71730041                               "
     y3="    2.71730041                               "
     z3="    0.00087190                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07335330                               "
     y3="    4.07335330                               "
     z3="    1.36485588                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43532560                               "
     y3="    0.00613575                               "
     z3="    0.00613576                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78217440                               "
     y3="    1.35136424                               "
     z3="    1.35136424                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43251219                               "
     y3="    2.69942493                               "
     z3="    2.69942493                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81433091                               "
     y3="    4.02149793                               "
     z3="    4.02149793                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14170536                               "
     y3="    0.00353399                               "
     z3="    2.71118641                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50631359                               "
     y3="    1.35396601                               "
     z3="    4.07579464                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14170536                               "
     y3="    2.71118641                               "
     z3="    0.00353399                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50631359                               "
     y3="    4.07579464                               "
     z3="    1.35396601                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00613575                               "
     y3="    5.43532560                               "
     z3="    0.00613576                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35136424                               "
     y3="    6.78217440                               "
     z3="    1.35136424                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00353399                               "
     y3="    8.14170536                               "
     z3="    2.71118641                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35396601                               "
     y3="    9.50631359                               "
     z3="    4.07579464                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69942493                               "
     y3="    5.43251219                               "
     z3="    2.69942493                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02149793                               "
     y3="    6.81433091                               "
     z3="    4.02149793                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71118641                               "
     y3="    8.14170536                               "
     z3="    0.00353399                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07579464                               "
     y3="    9.50631359                               "
     z3="    1.35396601                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00613576                               "
     y3="    0.00613576                               "
     z3="    5.43532560                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35136424                               "
     y3="    1.35136424                               "
     z3="    6.78217440                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00353399                               "
     y3="    2.71118641                               "
     z3="    8.14170536                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35396601                               "
     y3="    4.07579464                               "
     z3="    9.50631359                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71118641                               "
     y3="    0.00353399                               "
     z3="    8.14170536                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07579464                               "
     y3="    1.35396601                               "
     z3="    9.50631359                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69942493                               "
     y3="    2.69942493                               "
     z3="    5.43251219                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02149793                               "
     y3="    4.02149793                               "
     z3="    6.81433091                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42906710                               "
     y3="    5.42906710                               "
     z3="    0.00461300                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78843290                               "
     y3="    6.78843290                               "
     z3="    1.35288700                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43823371                               "
     y3="    8.14803085                               "
     z3="    2.70694395                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77926629                               "
     y3="    9.51055605                               "
     z3="    4.06946915                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14803085                               "
     y3="    5.43823371                               "
     z3="    2.70694395                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51055605                               "
     y3="    6.77926629                               "
     z3="    4.06946915                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14414670                               "
     y3="    8.14414670                               "
     z3="   -0.00735588                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50019959                               "
     y3="    9.50019959                               "
     z3="    1.35662810                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42906710                               "
     y3="    0.00461300                               "
     z3="    5.42906710                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78843290                               "
     y3="    1.35288700                               "
     z3="    6.78843290                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43823371                               "
     y3="    2.70694395                               "
     z3="    8.14803085                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77926629                               "
     y3="    4.06946915                               "
     z3="    9.51055605                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14414670                               "
     y3="   -0.00735588                               "
     z3="    8.14414670                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50019959                               "
     y3="    1.35662810                               "
     z3="    9.50019959                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14803085                               "
     y3="    2.70694395                               "
     z3="    5.43823371                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51055605                               "
     y3="    4.06946915                               "
     z3="    6.77926629                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00461300                               "
     y3="    5.42906710                               "
     z3="    5.42906710                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35288700                               "
     y3="    6.78843290                               "
     z3="    6.78843290                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00735588                               "
     y3="    8.14414670                               "
     z3="    8.14414670                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35662810                               "
     y3="    9.50019959                               "
     z3="    9.50019959                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70694395                               "
     y3="    5.43823371                               "
     z3="    8.14803085                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06946915                               "
     y3="    6.77926629                               "
     z3="    9.51055605                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70694395                               "
     y3="    8.14803085                               "
     z3="    5.43823371                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06946915                               "
     y3="    9.51055605                               "
     z3="    6.77926629                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16769279                               "
     y3="    5.16769279                               "
     z3="    5.16769279                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04980721                               "
     y3="    7.04980720                               "
     z3="    7.04980721                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40316909                               "
     y3="    8.19600207                               "
     z3="    8.19600207                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78498781                               "
     y3="    9.51807507                               "
     z3="    9.51807507                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19600207                               "
     y3="    5.40316909                               "
     z3="    8.19600207                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51807507                               "
     y3="    6.78498781                               "
     z3="    9.51807507                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19600207                               "
     y3="    8.19600207                               "
     z3="    5.40316909                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51807507                               "
     y3="    9.51807507                               "
     z3="    6.78498781                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8720161                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010609                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0100108                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8671493                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9018066                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3122800                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8660903                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009956                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0299688                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8668608                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9015182                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3123098                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8672934                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006364                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020863                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8672083                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9018656                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3130403                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8672090                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000732                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008047                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8672087                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9018660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3130520                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.867209                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.901866                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.200665                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.313052                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -6.564570915574E-03 -6.564581280081E-03 -6.564570214442E-03
  6.564581865436E-03  6.564571380850E-03  6.564560939157E-03
 -3.486805819629E-03  1.010163299170E-02  1.010163835204E-02
 -6.270230094396E-03 -1.173609528793E-02 -1.173611993673E-02
  1.010163232334E-02 -3.486817803847E-03  1.010164740548E-02
 -1.173609280622E-02 -6.270222815059E-03 -1.173613607107E-02
  1.010163680726E-02  1.010164582038E-02 -3.486811076216E-03
 -1.173610873023E-02 -1.173612737599E-02 -6.270229426420E-03
 -3.708794723795E-02  2.154761997833E-02  2.154761240118E-02
  3.708794467487E-02 -2.154761905286E-02 -2.154761771534E-02
 -4.076354216827E-02 -4.511075520585E-02 -4.511073994466E-02
 -8.283314647927E-02  2.466949520779E-03  2.466970709778E-03
  2.180383727097E-02  6.994408956274E-03 -7.534206768113E-03
  7.534215299362E-03 -6.994401553824E-03 -2.180383198267E-02
  2.180383123263E-02 -7.534217771489E-03  6.994388169685E-03
  7.534219851887E-03 -2.180382895091E-02 -6.994404260823E-03
  2.154760634829E-02 -3.708792476308E-02  2.154762325995E-02
 -2.154763164605E-02  3.708792097620E-02 -2.154762066185E-02
  6.994399766906E-03  2.180384058901E-02 -7.534232132359E-03
 -6.994377677701E-03  7.534228631981E-03 -2.180385080482E-02
 -4.511077343447E-02 -4.076353589230E-02 -4.511075669300E-02
  2.466956139114E-03 -8.283313653690E-02  2.466954608517E-03
 -7.534226975722E-03  2.180384243196E-02  6.994381686320E-03
 -2.180384001961E-02  7.534218916316E-03 -6.994391257172E-03
  2.154761566318E-02  2.154761832234E-02 -3.708792889513E-02
 -2.154762490652E-02 -2.154761282616E-02  3.708792438019E-02
  6.994398310785E-03 -7.534236053048E-03  2.180383934002E-02
 -6.994383973215E-03 -2.180384388024E-02  7.534213126745E-03
 -7.534228467752E-03  6.994381979584E-03  2.180383318325E-02
 -2.180382955887E-02 -6.994384349589E-03  7.534218919898E-03
 -4.511077056260E-02 -4.511078854137E-02 -4.076354181530E-02
  2.466964512985E-03  2.466964370388E-03 -8.283315183432E-02
 -9.324678436442E-03 -9.324667181795E-03  2.096329086553E-02
  9.324690314160E-03  9.324690131910E-03 -2.096325011953E-02
 -3.458897904389E-02 -7.268776684393E-03 -1.396942509358E-04
  3.458898057984E-02  1.396875593900E-04  7.268780330210E-03
 -7.268780699843E-03 -3.458896716407E-02 -1.396916591773E-04
  1.396897592544E-04  3.458895681188E-02  7.268787661202E-03
  1.173612738324E-02  1.173610036407E-02  6.270226237712E-03
 -1.010163212422E-02 -1.010164648827E-02  3.486793834664E-03
 -9.324670380116E-03  2.096329722852E-02 -9.324679012602E-03
  9.324684742071E-03 -2.096329114039E-02  9.324663972052E-03
 -3.458899606319E-02 -1.396965288721E-04 -7.268770690769E-03
  3.458898081491E-02  7.268756034541E-03  1.396854933659E-04
  1.173612407977E-02  6.270225755605E-03  1.173610726799E-02
 -1.010163792338E-02  3.486807800878E-03 -1.010164953508E-02
 -7.268774365476E-03 -1.396931338614E-04 -3.458898507143E-02
  1.396887403041E-04  7.268789380644E-03  3.458897517203E-02
  2.096326730158E-02 -9.324666054219E-03 -9.324669817629E-03
 -2.096333363115E-02  9.324665574177E-03  9.324681941229E-03
  6.270231429919E-03  1.173609335280E-02  1.173611738410E-02
  3.486821173562E-03 -1.010161965582E-02 -1.010164203288E-02
 -1.397033169104E-04 -3.458899683607E-02 -7.268765749879E-03
  7.268771017705E-03  3.458899526538E-02  1.396933987415E-04
 -1.396994111859E-04 -7.268774672766E-03 -3.458899015497E-02
  7.268785911166E-03  1.396839015367E-04  3.458898877684E-02
 -8.913601143960E-02 -8.913603166556E-02 -8.913600535640E-02
  8.913598930446E-02  8.913596110991E-02  8.913597357495E-02
  8.283316707292E-02 -2.466966306946E-03 -2.466970072723E-03
  4.076353245123E-02  4.511075356322E-02  4.511074476634E-02
 -2.466971624756E-03  8.283317154896E-02 -2.466987462960E-03
  4.511076750511E-02  4.076355604620E-02  4.511077053962E-02
 -2.466971030659E-03 -2.466966148137E-03  8.283316955678E-02
  4.511075188239E-02  4.511077378725E-02  4.076354046804E-02
  1.012488714605E-08  5.886745039571E-09  9.981375634767E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.930935969764E-08 -7.363195851609E-08 -9.375566197340E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.891360316656E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.291957046235E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.891360316656E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.330659233941E-03 -1.552463111353E-04 -1.552463159138E-04
 -1.552463100292E-04 -2.330659243390E-03 -1.552463158937E-04
 -1.552463184185E-04 -1.552463145389E-04 -2.330659218796E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345367652902E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.330900992369E-03 -1.553197885971E-04 -1.553197933774E-04
 -1.553197874910E-04 -2.330901001818E-03 -1.553197933548E-04
 -1.553197958821E-04 -1.553197920001E-04 -2.330900977213E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345403477762E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="30">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00047349                               "
     y3="   -0.00047349                               "
     z3="   -0.00047349                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35797349                               "
     y3="    1.35797349                               "
     z3="    1.35797349                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00084428                               "
     y3="    2.71741346                               "
     z3="    2.71741346                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36482860                               "
     y3="    4.07325168                               "
     z3="    4.07325169                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71741346                               "
     y3="    0.00084428                               "
     z3="    2.71741346                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07325168                               "
     y3="    1.36482860                               "
     z3="    4.07325168                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71741346                               "
     y3="    2.71741346                               "
     z3="    0.00084428                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07325169                               "
     y3="    4.07325169                               "
     z3="    1.36482860                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43492990                               "
     y3="    0.00635845                               "
     z3="    0.00635845                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78257010                               "
     y3="    1.35114155                               "
     z3="    1.35114155                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43205529                               "
     y3="    2.69906123                               "
     z3="    2.69906123                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81341319                               "
     y3="    4.02165398                               "
     z3="    4.02165398                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14186398                               "
     y3="    0.00362305                               "
     z3="    2.71112870                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50637130                               "
     y3="    1.35387695                               "
     z3="    4.07563603                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14186398                               "
     y3="    2.71112870                               "
     z3="    0.00362306                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50637130                               "
     y3="    4.07563603                               "
     z3="    1.35387695                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00635845                               "
     y3="    5.43492990                               "
     z3="    0.00635845                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35114155                               "
     y3="    6.78257010                               "
     z3="    1.35114155                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00362305                               "
     y3="    8.14186397                               "
     z3="    2.71112870                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35387695                               "
     y3="    9.50637130                               "
     z3="    4.07563602                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69906123                               "
     y3="    5.43205529                               "
     z3="    2.69906123                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02165398                               "
     y3="    6.81341319                               "
     z3="    4.02165398                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71112870                               "
     y3="    8.14186398                               "
     z3="    0.00362306                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07563602                               "
     y3="    9.50637130                               "
     z3="    1.35387695                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00635845                               "
     y3="    0.00635845                               "
     z3="    5.43492990                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35114155                               "
     y3="    1.35114155                               "
     z3="    6.78257010                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00362305                               "
     y3="    2.71112870                               "
     z3="    8.14186397                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35387694                               "
     y3="    4.07563602                               "
     z3="    9.50637130                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71112870                               "
     y3="    0.00362306                               "
     z3="    8.14186397                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07563602                               "
     y3="    1.35387694                               "
     z3="    9.50637130                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69906123                               "
     y3="    2.69906123                               "
     z3="    5.43205529                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02165398                               "
     y3="    4.02165398                               "
     z3="    6.81341319                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42898892                               "
     y3="    5.42898892                               "
     z3="    0.00482020                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78851108                               "
     y3="    6.78851108                               "
     z3="    1.35267980                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43806416                               "
     y3="    8.14815005                               "
     z3="    2.70676253                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77943584                               "
     y3="    9.51073747                               "
     z3="    4.06934995                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14815005                               "
     y3="    5.43806416                               "
     z3="    2.70676253                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51073747                               "
     y3="    6.77943584                               "
     z3="    4.06934995                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14424831                               "
     y3="    8.14424832                               "
     z3="   -0.00732860                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50008653                               "
     y3="    9.50008654                               "
     z3="    1.35665572                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42898892                               "
     y3="    0.00482020                               "
     z3="    5.42898892                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78851108                               "
     y3="    1.35267980                               "
     z3="    6.78851108                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43806416                               "
     y3="    2.70676253                               "
     z3="    8.14815005                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77943584                               "
     y3="    4.06934995                               "
     z3="    9.51073747                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14424832                               "
     y3="   -0.00732860                               "
     z3="    8.14424832                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50008654                               "
     y3="    1.35665572                               "
     z3="    9.50008654                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14815005                               "
     y3="    2.70676253                               "
     z3="    5.43806416                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51073747                               "
     y3="    4.06934995                               "
     z3="    6.77943584                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00482020                               "
     y3="    5.42898892                               "
     z3="    5.42898892                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35267980                               "
     y3="    6.78851108                               "
     z3="    6.78851108                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00732860                               "
     y3="    8.14424832                               "
     z3="    8.14424832                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35665572                               "
     y3="    9.50008654                               "
     z3="    9.50008654                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70676253                               "
     y3="    5.43806416                               "
     z3="    8.14815005                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06934995                               "
     y3="    6.77943584                               "
     z3="    9.51073747                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70676253                               "
     y3="    8.14815005                               "
     z3="    5.43806416                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06934995                               "
     y3="    9.51073747                               "
     z3="    6.77943584                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16671785                               "
     y3="    5.16671785                               "
     z3="    5.16671785                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05078215                               "
     y3="    7.05078214                               "
     z3="    7.05078215                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40408681                               "
     y3="    8.19584602                               "
     z3="    8.19584602                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78544471                               "
     y3="    9.51843877                               "
     z3="    9.51843877                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19584602                               "
     y3="    5.40408681                               "
     z3="    8.19584602                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51843877                               "
     y3="    6.78544471                               "
     z3="    9.51843877                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19584602                               "
     y3="    8.19584602                               "
     z3="    5.40408681                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51843877                               "
     y3="    9.51843877                               "
     z3="    6.78544471                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8741440                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012265                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0124220                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8685512                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9032086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3166345                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8669385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012086                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0376420                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8681102                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9027675                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3164974                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8687676                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007749                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025159                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8686385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9032958                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3175079                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8686395                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000872                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009640                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8686391                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9032964                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3175185                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.868639                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.903296                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.203359                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.317518                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -5.809660611999E-03 -5.809640828948E-03 -5.809646617098E-03
  5.809633307174E-03  5.809658621787E-03  5.809666792302E-03
 -3.240605826269E-03  7.858029772102E-03  7.858032162046E-03
 -7.922047094079E-03 -1.133825622030E-02 -1.133827046473E-02
  7.858046137489E-03 -3.240615897571E-03  7.858042153539E-03
 -1.133826099986E-02 -7.922042442027E-03 -1.133827191338E-02
  7.858051140943E-03  7.858073519701E-03 -3.240599007931E-03
 -1.133826081035E-02 -1.133825290684E-02 -7.922055910629E-03
 -3.179853445495E-02  1.848962363827E-02  1.848961660884E-02
  3.179852487185E-02 -1.848961784480E-02 -1.848961248896E-02
 -3.241000466828E-02 -4.534478112816E-02 -4.534479774965E-02
 -5.600944451337E-02 -5.263281108915E-03 -5.263268008023E-03
  2.240469300478E-02  4.262636135617E-03 -7.491830804857E-03
  7.491816921545E-03 -4.262640190371E-03 -2.240467524892E-02
  2.240466847308E-02 -7.491822125760E-03  4.262630063873E-03
  7.491817012844E-03 -2.240467681730E-02 -4.262640049447E-03
  1.848962348383E-02 -3.179852962362E-02  1.848960265708E-02
 -1.848961296563E-02  3.179853646592E-02 -1.848962007305E-02
  4.262629348249E-03  2.240469076729E-02 -7.491817842511E-03
 -4.262637565304E-03  7.491810419777E-03 -2.240468768881E-02
 -4.534473870696E-02 -3.240999324437E-02 -4.534481698229E-02
 -5.263270326051E-03 -5.600944876767E-02 -5.263292636531E-03
 -7.491820894161E-03  2.240468847579E-02  4.262636034138E-03
 -2.240467247097E-02  7.491821648284E-03 -4.262631004174E-03
  1.848961114279E-02  1.848961340152E-02 -3.179852729608E-02
 -1.848960757324E-02 -1.848962603281E-02  3.179853785465E-02
  4.262630738821E-03 -7.491811335481E-03  2.240466913822E-02
 -4.262623716667E-03 -2.240467878972E-02  7.491835978762E-03
 -7.491810849251E-03  4.262633833392E-03  2.240469473567E-02
 -2.240468331976E-02 -4.262651900805E-03  7.491807203817E-03
 -4.534474992675E-02 -4.534480890914E-02 -3.240997501490E-02
 -5.263267065451E-03 -5.263272068796E-03 -5.600943103314E-02
 -8.995821280849E-03 -8.995837485720E-03  1.788893707529E-02
  8.995820841584E-03  8.995827262220E-03 -1.788892812056E-02
 -3.344418271141E-02 -1.210652498306E-02  4.088346007010E-03
  3.344417758506E-02 -4.088360722731E-03  1.210653092833E-02
 -1.210650859855E-02 -3.344416257646E-02  4.088348537394E-03
 -4.088350677287E-03  3.344416241337E-02  1.210650237835E-02
  1.133825093813E-02  1.133826823835E-02  7.922051797483E-03
 -7.858056551317E-03 -7.858044236315E-03  3.240612222114E-03
 -8.995816247333E-03  1.788893360371E-02 -8.995828489266E-03
  8.995817342987E-03 -1.788891021477E-02  8.995818613293E-03
 -3.344417543223E-02  4.088344143925E-03 -1.210653588546E-02
  3.344418454782E-02  1.210651573434E-02 -4.088341040301E-03
  1.133828144354E-02  7.922033827596E-03  1.133826429754E-02
 -7.858041419180E-03  3.240618337359E-03 -7.858029245101E-03
 -1.210651708803E-02  4.088338973796E-03 -3.344417630259E-02
 -4.088355351294E-03  1.210653335882E-02  3.344418754408E-02
  1.788891776260E-02 -8.995820692210E-03 -8.995811227670E-03
 -1.788891581200E-02  8.995818007843E-03  8.995818081708E-03
  7.922041565419E-03  1.133827097036E-02  1.133827856349E-02
  3.240621293199E-03 -7.858054186252E-03 -7.858047112427E-03
  4.088348111194E-03 -3.344417507876E-02 -1.210652385984E-02
  1.210651402107E-02  3.344417898503E-02 -4.088357696455E-03
  4.088334904600E-03 -1.210650800239E-02 -3.344415784045E-02
  1.210652402250E-02 -4.088356523026E-03  3.344417893363E-02
 -6.508839621031E-02 -6.508839867208E-02 -6.508843333211E-02
  6.508827286803E-02  6.508825394140E-02  6.508827006989E-02
  5.600944007855E-02  5.263250112298E-03  5.263252410498E-03
  3.241003206889E-02  4.534479960533E-02  4.534479788581E-02
  5.263282512325E-03  5.600943692664E-02  5.263244868405E-03
  4.534481871246E-02  3.241001690588E-02  4.534478545428E-02
  5.263251913250E-03  5.263280490990E-03  5.600943934461E-02
  4.534481052062E-02  4.534480601502E-02  3.241003159972E-02
  3.197777151824E-08  3.641388594881E-08  2.797596551371E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  6.887585284061E-08 -6.058959013604E-08 -1.420155238947E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.650884333321E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.241610947911E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.650884333321E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.323417247823E-03 -1.529399759044E-04 -1.529399671976E-04
 -1.529399734259E-04 -2.323417254957E-03 -1.529399662713E-04
 -1.529399687939E-04 -1.529399686124E-04 -2.323417233443E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344294502485E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.323710298807E-03 -1.530392644431E-04 -1.530392557323E-04
 -1.530392619647E-04 -2.323710305938E-03 -1.530392548019E-04
 -1.530392573286E-04 -1.530392571429E-04 -2.323710284406E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344337928108E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="31">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00055201                               "
     y3="   -0.00055201                               "
     z3="   -0.00055201                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35805201                               "
     y3="    1.35805201                               "
     z3="    1.35805201                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00080869                               "
     y3="    2.71754566                               "
     z3="    2.71754566                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36478180                               "
     y3="    4.07312230                               "
     z3="    4.07312230                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71754566                               "
     y3="    0.00080869                               "
     z3="    2.71754566                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07312230                               "
     y3="    1.36478180                               "
     z3="    4.07312230                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71754566                               "
     y3="    2.71754566                               "
     z3="    0.00080869                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07312230                               "
     y3="    4.07312230                               "
     z3="    1.36478180                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43445667                               "
     y3="    0.00662627                               "
     z3="    0.00662627                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78304333                               "
     y3="    1.35087373                               "
     z3="    1.35087373                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43151947                               "
     y3="    2.69858632                               "
     z3="    2.69858632                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81235884                               "
     y3="    4.02179647                               "
     z3="    4.02179647                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14207763                               "
     y3="    0.00372245                               "
     z3="    2.71105259                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50644741                               "
     y3="    1.35377755                               "
     z3="    4.07542237                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14207764                               "
     y3="    2.71105259                               "
     z3="    0.00372245                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50644741                               "
     y3="    4.07542237                               "
     z3="    1.35377755                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00662627                               "
     y3="    5.43445667                               "
     z3="    0.00662627                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35087373                               "
     y3="    6.78304333                               "
     z3="    1.35087373                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00372245                               "
     y3="    8.14207763                               "
     z3="    2.71105259                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35377755                               "
     y3="    9.50644741                               "
     z3="    4.07542237                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69858632                               "
     y3="    5.43151947                               "
     z3="    2.69858632                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02179647                               "
     y3="    6.81235884                               "
     z3="    4.02179647                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71105259                               "
     y3="    8.14207764                               "
     z3="    0.00372245                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07542237                               "
     y3="    9.50644741                               "
     z3="    1.35377755                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00662627                               "
     y3="    0.00662627                               "
     z3="    5.43445667                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35087373                               "
     y3="    1.35087373                               "
     z3="    6.78304333                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00372245                               "
     y3="    2.71105259                               "
     z3="    8.14207763                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35377755                               "
     y3="    4.07542236                               "
     z3="    9.50644741                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71105259                               "
     y3="    0.00372245                               "
     z3="    8.14207763                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07542237                               "
     y3="    1.35377755                               "
     z3="    9.50644741                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69858632                               "
     y3="    2.69858632                               "
     z3="    5.43151946                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02179647                               "
     y3="    4.02179647                               "
     z3="    6.81235883                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42888868                               "
     y3="    5.42888868                               "
     z3="    0.00507113                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78861132                               "
     y3="    6.78861132                               "
     z3="    1.35242888                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43781181                               "
     y3="    8.14823854                               "
     z3="    2.70659220                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77968819                               "
     y3="    9.51090780                               "
     z3="    4.06926146                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14823854                               "
     y3="    5.43781181                               "
     z3="    2.70659220                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51090780                               "
     y3="    6.77968819                               "
     z3="    4.06926146                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14437770                               "
     y3="    8.14437770                               "
     z3="   -0.00728180                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49995434                               "
     y3="    9.49995434                               "
     z3="    1.35669131                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42888868                               "
     y3="    0.00507113                               "
     z3="    5.42888868                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78861132                               "
     y3="    1.35242887                               "
     z3="    6.78861132                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43781181                               "
     y3="    2.70659220                               "
     z3="    8.14823854                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77968819                               "
     y3="    4.06926146                               "
     z3="    9.51090780                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14437770                               "
     y3="   -0.00728180                               "
     z3="    8.14437770                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49995434                               "
     y3="    1.35669131                               "
     z3="    9.49995434                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14823854                               "
     y3="    2.70659220                               "
     z3="    5.43781181                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51090780                               "
     y3="    4.06926146                               "
     z3="    6.77968819                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00507112                               "
     y3="    5.42888868                               "
     z3="    5.42888868                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35242887                               "
     y3="    6.78861132                               "
     z3="    6.78861132                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00728180                               "
     y3="    8.14437770                               "
     z3="    8.14437770                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35669131                               "
     y3="    9.49995434                               "
     z3="    9.49995434                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70659220                               "
     y3="    5.43781181                               "
     z3="    8.14823854                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06926146                               "
     y3="    6.77968819                               "
     z3="    9.51090780                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70659220                               "
     y3="    8.14823854                               "
     z3="    5.43781181                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06926147                               "
     y3="    9.51090780                               "
     z3="    6.77968819                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16558415                               "
     y3="    5.16558415                               "
     z3="    5.16558415                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05191585                               "
     y3="    7.05191584                               "
     z3="    7.05191584                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40514117                               "
     y3="    8.19570353                               "
     z3="    8.19570353                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78598053                               "
     y3="    9.51891368                               "
     z3="    9.51891368                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19570353                               "
     y3="    5.40514117                               "
     z3="    8.19570353                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51891368                               "
     y3="    6.78598053                               "
     z3="    9.51891368                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19570353                               "
     y3="    8.19570353                               "
     z3="    5.40514117                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51891368                               "
     y3="    9.51891368                               "
     z3="    6.78598053                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8760282                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013409                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0161447                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8698513                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9045086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3217086                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8673652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014460                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0490854                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8691655                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9038229                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3206416                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8701736                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009346                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029334                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699776                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9046349                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3225040                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699789                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011259                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699784                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9046357                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3225150                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699785                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000555                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004062                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699785                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9046358                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3225100                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.869978                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.904636                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.206208                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.322510                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.848647947011E-03 -4.848678821350E-03 -4.848665804715E-03
  4.848672658107E-03  4.848675263381E-03  4.848667478162E-03
 -2.718455288343E-03  4.626349215840E-03  4.626357182416E-03
 -9.792832342654E-03 -1.158793057932E-02 -1.158792530010E-02
  4.626353752056E-03 -2.718444809836E-03  4.626354551644E-03
 -1.158793302526E-02 -9.792830644321E-03 -1.158791679544E-02
  4.626327469843E-03  4.626343362198E-03 -2.718465438292E-03
 -1.158792431047E-02 -1.158791154285E-02 -9.792836539727E-03
 -2.478394583806E-02  1.506896949316E-02  1.506896194290E-02
  2.478395534239E-02 -1.506896538272E-02 -1.506897616769E-02
 -2.278955193752E-02 -4.511876015514E-02 -4.511874776790E-02
 -3.622721815080E-02 -1.159142547712E-02 -1.159143385047E-02
  2.344542510737E-02  9.640803424039E-04 -7.516581392257E-03
  7.516584582168E-03 -9.640813959796E-04 -2.344541392151E-02
  2.344537966643E-02 -7.516566020243E-03  9.640587075032E-04
  7.516574929992E-03 -2.344541081058E-02 -9.640693086478E-04
  1.506895356509E-02 -2.478396585535E-02  1.506895382953E-02
 -1.506896318755E-02  2.478396478403E-02 -1.506896679799E-02
  9.640744718245E-04  2.344541296570E-02 -7.516576034502E-03
 -9.640841498236E-04  7.516572418910E-03 -2.344540388918E-02
 -4.511875869068E-02 -2.278956462243E-02 -4.511875668122E-02
 -1.159144634342E-02 -3.622721638047E-02 -1.159145336755E-02
 -7.516582751488E-03  2.344541178994E-02  9.640761537315E-04
 -2.344540875929E-02  7.516575182968E-03 -9.640779354916E-04
  1.506895816674E-02  1.506895576973E-02 -2.478396924342E-02
 -1.506896880022E-02 -1.506896649407E-02  2.478396333707E-02
  9.640761785107E-04 -7.516573901426E-03  2.344540926282E-02
 -9.640635043059E-04 -2.344540881462E-02  7.516589793301E-03
 -7.516573833956E-03  9.640723588931E-04  2.344540067436E-02
 -2.344541428126E-02 -9.640691138594E-04  7.516575284213E-03
 -4.511876600647E-02 -4.511878195832E-02 -2.278957973505E-02
 -1.159143225435E-02 -1.159143944236E-02 -3.622722489339E-02
 -8.227062451830E-03 -8.227074248609E-03  1.375865712052E-02
  8.227065022846E-03  8.227080928980E-03 -1.375865553940E-02
 -3.077417279214E-02 -1.686486140388E-02  8.959510404863E-03
  3.077419011560E-02 -8.959534218445E-03  1.686486347316E-02
 -1.686485032461E-02 -3.077418819270E-02  8.959548230708E-03
 -8.959549868033E-03  3.077419629669E-02  1.686486160515E-02
  1.158791267658E-02  1.158794141237E-02  9.792830075571E-03
 -4.626358888514E-03 -4.626352888143E-03  2.718459331521E-03
 -8.227068178387E-03  1.375865010012E-02 -8.227061272797E-03
  8.227049889096E-03 -1.375865594892E-02  8.227075656775E-03
 -3.077418978738E-02  8.959539501743E-03 -1.686486251611E-02
  3.077419399301E-02  1.686486568373E-02 -8.959527835318E-03
  1.158793137589E-02  9.792812809168E-03  1.158792890671E-02
 -4.626369135173E-03  2.718452541652E-03 -4.626349001050E-03
 -1.686485969767E-02  8.959541595628E-03 -3.077418392033E-02
 -8.959523018362E-03  1.686485695990E-02  3.077418225406E-02
  1.375864658037E-02 -8.227074800430E-03 -8.227077018453E-03
 -1.375861806270E-02  8.227068971991E-03  8.227074153827E-03
  9.792831928443E-03  1.158792337062E-02  1.158792280858E-02
  2.718440533119E-03 -4.626345032222E-03 -4.626330937238E-03
  8.959511476709E-03 -3.077417095117E-02 -1.686487743005E-02
  1.686486946981E-02  3.077418424173E-02 -8.959533960990E-03
  8.959518791760E-03 -1.686487101348E-02 -3.077416982477E-02
  1.686486626493E-02 -8.959531105467E-03  3.077418865832E-02
 -4.563133934425E-02 -4.563134149823E-02 -4.563133935029E-02
  4.563134806818E-02  4.563131994596E-02  4.563134519276E-02
  3.622721462242E-02  1.159143363165E-02  1.159143917863E-02
  2.278958550252E-02  4.511877335386E-02  4.511875771011E-02
  1.159143490179E-02  3.622723164647E-02  1.159145830570E-02
  4.511876486944E-02  2.278956256376E-02  4.511875516406E-02
  1.159144570404E-02  1.159144796694E-02  3.622723117680E-02
  4.511875694003E-02  4.511875574135E-02  2.278957625343E-02
 -5.585076828680E-08 -5.033346581812E-08 -6.301700333270E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -7.418561581346E-08 -2.164605250906E-08 -3.862942083760E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.456313480682E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.206978825443E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.456313480682E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.325184421931E-03 -1.524048098877E-04 -1.524048106627E-04
 -1.524048074008E-04 -2.325184433204E-03 -1.524048088486E-04
 -1.524048147766E-04 -1.524048087409E-04 -2.325184409399E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344556370653E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.325525606991E-03 -1.525349808177E-04 -1.525349815891E-04
 -1.525349783308E-04 -2.325525618260E-03 -1.525349797741E-04
 -1.525349857030E-04 -1.525349796664E-04 -2.325525594444E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344606929001E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="32">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00064584                               "
     y3="   -0.00064584                               "
     z3="   -0.00064584                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35814584                               "
     y3="    1.35814584                               "
     z3="    1.35814584                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00076448                               "
     y3="    2.71769239                               "
     z3="    2.71769239                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36470385                               "
     y3="    4.07295627                               "
     z3="    4.07295627                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71769239                               "
     y3="    0.00076448                               "
     z3="    2.71769238                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07295626                               "
     y3="    1.36470385                               "
     z3="    4.07295627                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71769238                               "
     y3="    2.71769238                               "
     z3="    0.00076448                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07295627                               "
     y3="    4.07295627                               "
     z3="    1.36470385                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43390537                               "
     y3="    0.00694158                               "
     z3="    0.00694158                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78359463                               "
     y3="    1.35055842                               "
     z3="    1.35055842                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43091207                               "
     y3="    2.69796845                               "
     z3="    2.69796845                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81119137                               "
     y3="    4.02190144                               "
     z3="    4.02190144                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14236565                               "
     y3="    0.00382475                               "
     z3="    2.71095266                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50654734                               "
     y3="    1.35367525                               "
     z3="    4.07513435                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14236565                               "
     y3="    2.71095266                               "
     z3="    0.00382475                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50654734                               "
     y3="    4.07513435                               "
     z3="    1.35367525                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00694158                               "
     y3="    5.43390537                               "
     z3="    0.00694158                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35055842                               "
     y3="    6.78359463                               "
     z3="    1.35055842                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00382475                               "
     y3="    8.14236565                               "
     z3="    2.71095266                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35367525                               "
     y3="    9.50654734                               "
     z3="    4.07513435                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69796844                               "
     y3="    5.43091207                               "
     z3="    2.69796845                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02190144                               "
     y3="    6.81119137                               "
     z3="    4.02190144                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71095266                               "
     y3="    8.14236565                               "
     z3="    0.00382475                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07513435                               "
     y3="    9.50654734                               "
     z3="    1.35367525                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00694158                               "
     y3="    0.00694158                               "
     z3="    5.43390537                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35055842                               "
     y3="    1.35055842                               "
     z3="    6.78359463                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00382475                               "
     y3="    2.71095266                               "
     z3="    8.14236565                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35367525                               "
     y3="    4.07513435                               "
     z3="    9.50654734                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71095266                               "
     y3="    0.00382475                               "
     z3="    8.14236565                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07513435                               "
     y3="    1.35367525                               "
     z3="    9.50654734                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69796844                               "
     y3="    2.69796844                               "
     z3="    5.43091207                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02190144                               "
     y3="    4.02190144                               "
     z3="    6.81119137                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42876237                               "
     y3="    5.42876237                               "
     z3="    0.00536549                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78873763                               "
     y3="    6.78873763                               "
     z3="    1.35213451                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43746126                               "
     y3="    8.14827260                               "
     z3="    2.70645123                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78003874                               "
     y3="    9.51104877                               "
     z3="    4.06922740                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14827260                               "
     y3="    5.43746126                               "
     z3="    2.70645123                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51104877                               "
     y3="    6.78003874                               "
     z3="    4.06922740                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14454373                               "
     y3="    8.14454373                               "
     z3="   -0.00720385                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49980761                               "
     y3="    9.49980762                               "
     z3="    1.35673552                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42876237                               "
     y3="    0.00536549                               "
     z3="    5.42876237                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78873763                               "
     y3="    1.35213451                               "
     z3="    6.78873763                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43746126                               "
     y3="    2.70645123                               "
     z3="    8.14827260                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78003874                               "
     y3="    4.06922740                               "
     z3="    9.51104877                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14454374                               "
     y3="   -0.00720385                               "
     z3="    8.14454374                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49980762                               "
     y3="    1.35673552                               "
     z3="    9.49980761                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14827260                               "
     y3="    2.70645123                               "
     z3="    5.43746126                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51104877                               "
     y3="    4.06922740                               "
     z3="    6.78003874                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00536549                               "
     y3="    5.42876237                               "
     z3="    5.42876237                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35213451                               "
     y3="    6.78873763                               "
     z3="    6.78873763                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00720385                               "
     y3="    8.14454374                               "
     z3="    8.14454373                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35673552                               "
     y3="    9.49980762                               "
     z3="    9.49980762                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70645123                               "
     y3="    5.43746126                               "
     z3="    8.14827260                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06922740                               "
     y3="    6.78003874                               "
     z3="    9.51104877                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70645123                               "
     y3="    8.14827260                               "
     z3="    5.43746126                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06922741                               "
     y3="    9.51104877                               "
     z3="    6.78003874                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16430746                               "
     y3="    5.16430746                               "
     z3="    5.16430746                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05319253                               "
     y3="    7.05319253                               "
     z3="    7.05319253                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40630864                               "
     y3="    8.19559856                               "
     z3="    8.19559856                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78658793                               "
     y3="    9.51953155                               "
     z3="    9.51953155                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19559857                               "
     y3="    5.40630863                               "
     z3="    8.19559856                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51953155                               "
     y3="    6.78658793                               "
     z3="    9.51953156                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19559856                               "
     y3="    8.19559856                               "
     z3="    5.40630863                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51953155                               "
     y3="    9.51953156                               "
     z3="    6.78658793                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8775566                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014035                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0211929                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8709986                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9056559                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3272637                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8672421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0643906                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8699533                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9046106                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3246663                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8714681                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011292                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0034603                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8711770                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9058343                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3278345                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8711788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001218                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013317                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8711781                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9058355                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3278473                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8711783                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000650                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004709                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8711782                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9058356                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3278384                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.871178                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.905836                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.208823                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.327838                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -3.657112995594E-03 -3.657129417428E-03 -3.657122625599E-03
  3.657125859772E-03  3.657126241801E-03  3.657118154920E-03
 -2.019681902248E-03  1.128567382681E-03  1.128567249082E-03
 -1.150232063870E-02 -1.096301440385E-02 -1.096300658005E-02
  1.128575303046E-03 -2.019655191412E-03  1.128566253164E-03
 -1.096300978551E-02 -1.150232411945E-02 -1.096301059041E-02
  1.128563122412E-03  1.128581719741E-03 -2.019636276829E-03
 -1.096301171174E-02 -1.096300789589E-02 -1.150232377214E-02
 -1.823246268454E-02  1.161836828093E-02  1.161837318399E-02
  1.823246739760E-02 -1.161836104622E-02 -1.161837449200E-02
 -1.293642814823E-02 -4.404330080903E-02 -4.404329982992E-02
 -2.197142139719E-02 -2.432118960367E-02 -2.432118606828E-02
  2.283712132044E-02 -3.029284440189E-03 -6.959830322780E-03
  6.959837900870E-03  3.029283831420E-03 -2.283712077330E-02
  2.283714072705E-02 -6.959832630135E-03 -3.029256815592E-03
  6.959837579786E-03 -2.283711859296E-02  3.029270435120E-03
  1.161836432656E-02 -1.823247983626E-02  1.161837542659E-02
 -1.161838383914E-02  1.823248713078E-02 -1.161835899459E-02
 -3.029276020162E-03  2.283711307067E-02 -6.959836478900E-03
  3.029276861020E-03  6.959819516333E-03 -2.283712359842E-02
 -4.404329150313E-02 -1.293643276829E-02 -4.404329763420E-02
 -2.432118913383E-02 -2.197142109395E-02 -2.432119885565E-02
 -6.959829644238E-03  2.283712310974E-02 -3.029264252205E-03
 -2.283712278015E-02  6.959831600650E-03  3.029284163851E-03
  1.161837246138E-02  1.161836850095E-02 -1.823248698937E-02
 -1.161835074892E-02 -1.161837483724E-02  1.823249136770E-02
 -3.029287811101E-03 -6.959834559768E-03  2.283711588510E-02
  3.029260534740E-03 -2.283714179381E-02  6.959838712400E-03
 -6.959829746231E-03 -3.029273004898E-03  2.283710507261E-02
 -2.283712495350E-02  3.029286931744E-03  6.959824551293E-03
 -4.404326577680E-02 -4.404327339349E-02 -1.293643652852E-02
 -2.432119123625E-02 -2.432119433164E-02 -2.197145451026E-02
 -7.200921823494E-03 -7.200912254714E-03  8.642312887577E-03
  7.200950101537E-03  7.200917486947E-03 -8.642332637882E-03
 -1.395318484114E-02 -1.130245380720E-02  4.108677185581E-03
  1.395318119989E-02 -4.108672240882E-03  1.130246527355E-02
 -1.130246726026E-02 -1.395317310681E-02  4.108672297769E-03
 -4.108663626386E-03  1.395318501625E-02  1.130246126946E-02
  1.096301738239E-02  1.096301435554E-02  1.150232479243E-02
 -1.128588708675E-03 -1.128565438435E-03  2.019649569889E-03
 -7.200937455085E-03  8.642329300661E-03 -7.200942240477E-03
  7.200940719846E-03 -8.642330776527E-03  7.200948296208E-03
 -1.395317046181E-02  4.108660301575E-03 -1.130246866231E-02
  1.395318334769E-02  1.130248657114E-02 -4.108664691111E-03
  1.096300924413E-02  1.150232708718E-02  1.096301042655E-02
 -1.128571092461E-03  2.019660481618E-03 -1.128567883203E-03
 -1.130246796235E-02  4.108669029055E-03 -1.395318530928E-02
 -4.108678911312E-03  1.130246338394E-02  1.395316894743E-02
  8.642343442387E-03 -7.200932298868E-03 -7.200939111760E-03
 -8.642325828099E-03  7.200924454746E-03  7.200929582818E-03
  1.150232904723E-02  1.096300511566E-02  1.096299285298E-02
  2.019637615555E-03 -1.128570653898E-03 -1.128552447765E-03
  4.108675951570E-03 -1.395316712153E-02 -1.130248095879E-02
  1.130247697743E-02  1.395317386644E-02 -4.108656952916E-03
  4.108669835950E-03 -1.130247690876E-02 -1.395317817993E-02
  1.130246669375E-02 -4.108655232926E-03  1.395318498900E-02
 -2.468639924335E-02 -2.468638489846E-02 -2.468638179079E-02
  2.468639087978E-02  2.468638287883E-02  2.468635620733E-02
  2.197145091761E-02  2.432117415046E-02  2.432117118350E-02
  1.293642996181E-02  4.404329461877E-02  4.404329484830E-02
  2.432117865982E-02  2.197141832929E-02  2.432118407592E-02
  4.404330056545E-02  1.293643195202E-02  4.404330306013E-02
  2.432117082121E-02  2.432117821306E-02  2.197147662880E-02
  4.404328665353E-02  4.404328745817E-02  1.293643358983E-02
 -2.889522374855E-08 -1.063326104619E-08 -3.699154339146E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.484639133694E-08 -7.773042777467E-09 -6.542589544392E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.440433030601E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.169456912203E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.440433030601E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.337610182876E-03 -1.465851154107E-04 -1.465851138642E-04
 -1.465851112324E-04 -2.337610189115E-03 -1.465851103669E-04
 -1.465851126934E-04 -1.465851105357E-04 -2.337610167351E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346397675856E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.337990691555E-03 -1.467477844130E-04 -1.467477828654E-04
 -1.467477802347E-04 -2.337990697797E-03 -1.467477793688E-04
 -1.467477816946E-04 -1.467477795376E-04 -2.337990676026E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346454061357E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="33">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00075489                               "
     y3="   -0.00075489                               "
     z3="   -0.00075489                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35825489                               "
     y3="    1.35825489                               "
     z3="    1.35825489                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00071183                               "
     y3="    2.71784368                               "
     z3="    2.71784368                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36457777                               "
     y3="    4.07274448                               "
     z3="    4.07274448                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71784368                               "
     y3="    0.00071183                               "
     z3="    2.71784368                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07274448                               "
     y3="    1.36457777                               "
     z3="    4.07274448                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71784368                               "
     y3="    2.71784368                               "
     z3="    0.00071183                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07274448                               "
     y3="    4.07274448                               "
     z3="    1.36457777                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43327851                               "
     y3="    0.00730511                               "
     z3="    0.00730511                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78422149                               "
     y3="    1.35019489                               "
     z3="    1.35019489                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43025138                               "
     y3="    2.69716672                               "
     z3="    2.69716672                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80993434                               "
     y3="    4.02190457                               "
     z3="    4.02190457                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14274915                               "
     y3="    0.00391428                               "
     z3="    2.71082363                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50667637                               "
     y3="    1.35358572                               "
     z3="    4.07475085                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14274915                               "
     y3="    2.71082363                               "
     z3="    0.00391428                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50667637                               "
     y3="    4.07475085                               "
     z3="    1.35358572                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00730511                               "
     y3="    5.43327851                               "
     z3="    0.00730511                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35019489                               "
     y3="    6.78422149                               "
     z3="    1.35019489                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00391428                               "
     y3="    8.14274915                               "
     z3="    2.71082363                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35358572                               "
     y3="    9.50667637                               "
     z3="    4.07475085                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69716672                               "
     y3="    5.43025138                               "
     z3="    2.69716672                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02190457                               "
     y3="    6.80993434                               "
     z3="    4.02190457                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71082363                               "
     y3="    8.14274915                               "
     z3="    0.00391428                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07475085                               "
     y3="    9.50667637                               "
     z3="    1.35358572                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00730511                               "
     y3="    0.00730511                               "
     z3="    5.43327851                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35019489                               "
     y3="    1.35019489                               "
     z3="    6.78422149                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00391428                               "
     y3="    2.71082363                               "
     z3="    8.14274915                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35358572                               "
     y3="    4.07475085                               "
     z3="    9.50667637                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71082363                               "
     y3="    0.00391428                               "
     z3="    8.14274915                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07475085                               "
     y3="    1.35358572                               "
     z3="    9.50667637                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69716672                               "
     y3="    2.69716672                               "
     z3="    5.43025138                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02190457                               "
     y3="    4.02190457                               "
     z3="    6.80993434                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42860601                               "
     y3="    5.42860601                               "
     z3="    0.00569578                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78889399                               "
     y3="    6.78889399                               "
     z3="    1.35180422                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43705102                               "
     y3="    8.14825789                               "
     z3="    2.70632895                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78044898                               "
     y3="    9.51117105                               "
     z3="    4.06924211                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14825789                               "
     y3="    5.43705102                               "
     z3="    2.70632895                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51117105                               "
     y3="    6.78044898                               "
     z3="    4.06924211                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14475552                               "
     y3="    8.14475552                               "
     z3="   -0.00707777                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49965632                               "
     y3="    9.49965632                               "
     z3="    1.35678817                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42860601                               "
     y3="    0.00569578                               "
     z3="    5.42860601                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78889399                               "
     y3="    1.35180422                               "
     z3="    6.78889399                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43705102                               "
     y3="    2.70632895                               "
     z3="    8.14825789                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78044899                               "
     y3="    4.06924211                               "
     z3="    9.51117105                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14475552                               "
     y3="   -0.00707777                               "
     z3="    8.14475552                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49965632                               "
     y3="    1.35678817                               "
     z3="    9.49965632                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14825789                               "
     y3="    2.70632895                               "
     z3="    5.43705102                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51117105                               "
     y3="    4.06924211                               "
     z3="    6.78044898                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00569578                               "
     y3="    5.42860601                               "
     z3="    5.42860601                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35180422                               "
     y3="    6.78889399                               "
     z3="    6.78889399                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00707777                               "
     y3="    8.14475552                               "
     z3="    8.14475552                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35678817                               "
     y3="    9.49965632                               "
     z3="    9.49965632                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70632895                               "
     y3="    5.43705102                               "
     z3="    8.14825789                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06924211                               "
     y3="    6.78044898                               "
     z3="    9.51117105                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70632895                               "
     y3="    8.14825789                               "
     z3="    5.43705102                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06924211                               "
     y3="    9.51117105                               "
     z3="    6.78044898                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16292935                               "
     y3="    5.16292935                               "
     z3="    5.16292934                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05457065                               "
     y3="    7.05457064                               "
     z3="    7.05457065                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40756566                               "
     y3="    8.19559543                               "
     z3="    8.19559543                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78724862                               "
     y3="    9.52033328                               "
     z3="    9.52033328                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19559543                               "
     y3="    5.40756566                               "
     z3="    8.19559543                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52033328                               "
     y3="    6.78724862                               "
     z3="    9.52033328                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19559543                               "
     y3="    8.19559543                               "
     z3="    5.40756566                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52033328                               "
     y3="    9.52033328                               "
     z3="    6.78724862                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8785157                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013041                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0293256                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8718975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9065548                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3333458                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8658403                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020129                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0915726                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8701864                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9048438                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3269689                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8726077                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013342                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0036322                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8721501                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9068075                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3331028                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8721523                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001307                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014320                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8721514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9068088                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3331264                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8721516                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000689                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005029                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8721516                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9068089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3331149                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.872152                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.906809                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.210896                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.333115                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -2.141168870447E-03 -2.141175823080E-03 -2.141175695285E-03
  2.141173538917E-03  2.141176360930E-03  2.141171290807E-03
 -6.651122240255E-04 -3.273609840378E-03 -3.273602768077E-03
 -1.284821114795E-02 -1.013602412664E-02 -1.013602716121E-02
 -3.273615002942E-03 -6.651121132888E-04 -3.273605211328E-03
 -1.013600695414E-02 -1.284820352536E-02 -1.013603971954E-02
 -3.273614440592E-03 -3.273609249780E-03 -6.651227508210E-04
 -1.013602656430E-02 -1.013603751006E-02 -1.284819937822E-02
 -1.261726817203E-02  8.898813157554E-03  8.898804685443E-03
  1.261727721872E-02 -8.898809486467E-03 -8.898814270575E-03
 -2.278965229424E-03 -4.176945854697E-02 -4.176945686458E-02
 -8.436748676626E-03 -3.768273313741E-02 -3.768271926230E-02
  2.055859248384E-02 -7.433372363110E-03 -5.641856216522E-03
  5.641874038726E-03  7.433363593182E-03 -2.055858097212E-02
  2.055859272292E-02 -5.641864962241E-03 -7.433365448238E-03
  5.641860498283E-03 -2.055860995850E-02  7.433368494840E-03
  8.898822711101E-03 -1.261727479696E-02  8.898800386706E-03
 -8.898817900630E-03  1.261726133654E-02 -8.898825641118E-03
 -7.433361117794E-03  2.055862814539E-02 -5.641863988493E-03
  7.433362780137E-03  5.641857064531E-03 -2.055858922967E-02
 -4.176945474724E-02 -2.278968998567E-03 -4.176945995924E-02
 -3.768272610947E-02 -8.436741489490E-03 -3.768273889512E-02
 -5.641848500447E-03  2.055859928224E-02 -7.433376588319E-03
 -2.055861183129E-02  5.641856095994E-03  7.433374137881E-03
  8.898806571096E-03  8.898811346450E-03 -1.261726279710E-02
 -8.898804778726E-03 -8.898812442309E-03  1.261727662968E-02
 -7.433362870617E-03 -5.641880876000E-03  2.055859398397E-02
  7.433369003925E-03 -2.055858522707E-02  5.641857115804E-03
 -5.641880915726E-03 -7.433351266466E-03  2.055859205052E-02
 -2.055859830251E-02  7.433368051931E-03  5.641878997752E-03
 -4.176946899221E-02 -4.176945559330E-02 -2.278960634823E-03
 -3.768274020253E-02 -3.768273179754E-02 -8.436765700242E-03
 -5.236367405909E-03 -5.236363084069E-03  2.725376935583E-03
  5.236389968573E-03  5.236373745522E-03 -2.725397174173E-03
 -4.248896749308E-03 -9.000637672480E-03  1.434150671997E-03
  4.248901071823E-03 -1.434154011882E-03  9.000649880399E-03
 -9.000652146857E-03 -4.248889122957E-03  1.434154580620E-03
 -1.434166146953E-03  4.248893720671E-03  9.000680258518E-03
  1.013604424805E-02  1.013603818194E-02  1.284820999292E-02
  3.273607221980E-03  3.273603688055E-03  6.651186939397E-04
 -5.236393265567E-03  2.725371998404E-03 -5.236396448859E-03
  5.236412421645E-03 -2.725389610406E-03  5.236380615052E-03
 -4.248922598594E-03  1.434152901519E-03 -9.000651855652E-03
  4.248942539139E-03  9.000660220371E-03 -1.434164571529E-03
  1.013603583574E-02  1.284820895012E-02  1.013604011149E-02
  3.273589678243E-03  6.651085094423E-04  3.273606707050E-03
 -9.000645082765E-03  1.434148303011E-03 -4.248901650064E-03
 -1.434149950003E-03  9.000660172023E-03  4.248907341885E-03
  2.725410361450E-03 -5.236391030731E-03 -5.236395612319E-03
 -2.725397456086E-03  5.236372164003E-03  5.236370414736E-03
  1.284821130247E-02  1.013603590250E-02  1.013603377306E-02
  6.651035531536E-04  3.273606350146E-03  3.273609563773E-03
  1.434151495755E-03 -4.248934218015E-03 -9.000647775634E-03
  9.000651927699E-03  4.248920585695E-03 -1.434156363550E-03
  1.434156562812E-03 -9.000659967500E-03 -4.248916781810E-03
  9.000665630074E-03 -1.434156416683E-03  4.248907763875E-03
  3.172068227390E-04  3.172121248212E-04  3.172056248058E-04
 -3.173227586941E-04 -3.173911308275E-04 -3.173428130191E-04
  8.436740891039E-03  3.768271918420E-02  3.768272513641E-02
  2.278964469803E-03  4.176948511950E-02  4.176947270967E-02
  3.768271535571E-02  8.436737484153E-03  3.768272353568E-02
  4.176946773259E-02  2.278964662586E-03  4.176947123683E-02
  3.768273834733E-02  3.768272994159E-02  8.436742738508E-03
  4.176947321325E-02  4.176947357167E-02  2.278954771666E-03
  7.077997418428E-08  8.289505632775E-08  5.311443364581E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  5.588630479242E-08 -9.458477750677E-08 -1.162532353644E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.417694851195E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.160809563440E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.417694851195E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344356187836E-03 -1.402979087408E-04 -1.402979000210E-04
 -1.402979086026E-04 -2.344356195087E-03 -1.402979032878E-04
 -1.402979029885E-04 -1.402979021462E-04 -2.344356170192E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347397329404E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344763685325E-03 -1.404938354505E-04 -1.404938267284E-04
 -1.404938353123E-04 -2.344763692569E-03 -1.404938299964E-04
 -1.404938296959E-04 -1.404938288548E-04 -2.344763667690E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347457714230E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="34">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00087455                               "
     y3="   -0.00087455                               "
     z3="   -0.00087455                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35837455                               "
     y3="    1.35837455                               "
     z3="    1.35837455                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00065580                               "
     y3="    2.71797867                               "
     z3="    2.71797867                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36438775                               "
     y3="    4.07248236                               "
     z3="    4.07248236                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71797867                               "
     y3="    0.00065580                               "
     z3="    2.71797867                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07248236                               "
     y3="    1.36438775                               "
     z3="    4.07248236                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71797867                               "
     y3="    2.71797867                               "
     z3="    0.00065580                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07248236                               "
     y3="    4.07248236                               "
     z3="    1.36438775                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43258957                               "
     y3="    0.00771251                               "
     z3="    0.00771252                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78491044                               "
     y3="    1.34978748                               "
     z3="    1.34978748                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42957989                               "
     y3="    2.69615749                               "
     z3="    2.69615749                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80863722                               "
     y3="    4.02172037                               "
     z3="    4.02172037                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14323501                               "
     y3="    0.00396681                               "
     z3="    2.71066649                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50683351                               "
     y3="    1.35353319                               "
     z3="    4.07426500                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14323501                               "
     y3="    2.71066649                               "
     z3="    0.00396681                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50683351                               "
     y3="    4.07426500                               "
     z3="    1.35353319                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00771252                               "
     y3="    5.43258956                               "
     z3="    0.00771252                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34978748                               "
     y3="    6.78491044                               "
     z3="    1.34978748                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00396681                               "
     y3="    8.14323500                               "
     z3="    2.71066649                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35353319                               "
     y3="    9.50683351                               "
     z3="    4.07426499                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69615749                               "
     y3="    5.42957989                               "
     z3="    2.69615749                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02172037                               "
     y3="    6.80863722                               "
     z3="    4.02172037                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71066649                               "
     y3="    8.14323501                               "
     z3="    0.00396681                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07426500                               "
     y3="    9.50683351                               "
     z3="    1.35353319                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00771252                               "
     y3="    0.00771252                               "
     z3="    5.43258957                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34978748                               "
     y3="    1.34978748                               "
     z3="    6.78491044                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00396681                               "
     y3="    2.71066649                               "
     z3="    8.14323500                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35353318                               "
     y3="    4.07426499                               "
     z3="    9.50683351                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71066649                               "
     y3="    0.00396681                               "
     z3="    8.14323500                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07426500                               "
     y3="    1.35353319                               "
     z3="    9.50683351                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69615749                               "
     y3="    2.69615749                               "
     z3="    5.42957989                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02172037                               "
     y3="    4.02172037                               "
     z3="    6.80863722                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42842357                               "
     y3="    5.42842357                               "
     z3="    0.00603953                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78907644                               "
     y3="    6.78907644                               "
     z3="    1.35146047                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43661932                               "
     y3="    8.14819763                               "
     z3="    2.70621474                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78088068                               "
     y3="    9.51128525                               "
     z3="    4.06930237                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14819763                               "
     y3="    5.43661932                               "
     z3="    2.70621475                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51128525                               "
     y3="    6.78088068                               "
     z3="    4.06930238                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14501764                               "
     y3="    8.14501764                               "
     z3="   -0.00688775                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49952133                               "
     y3="    9.49952133                               "
     z3="    1.35684420                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42842357                               "
     y3="    0.00603953                               "
     z3="    5.42842356                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78907644                               "
     y3="    1.35146047                               "
     z3="    6.78907643                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43661932                               "
     y3="    2.70621475                               "
     z3="    8.14819763                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78088068                               "
     y3="    4.06930237                               "
     z3="    9.51128525                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14501764                               "
     y3="   -0.00688775                               "
     z3="    8.14501764                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49952133                               "
     y3="    1.35684420                               "
     z3="    9.49952133                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14819763                               "
     y3="    2.70621475                               "
     z3="    5.43661932                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51128525                               "
     y3="    4.06930237                               "
     z3="    6.78088068                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00603953                               "
     y3="    5.42842357                               "
     z3="    5.42842356                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35146047                               "
     y3="    6.78907643                               "
     z3="    6.78907643                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00688775                               "
     y3="    8.14501764                               "
     z3="    8.14501764                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35684420                               "
     y3="    9.49952133                               "
     z3="    9.49952133                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70621474                               "
     y3="    5.43661932                               "
     z3="    8.14819763                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06930237                               "
     y3="    6.78088068                               "
     z3="    9.51128525                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70621475                               "
     y3="    8.14819763                               "
     z3="    5.43661932                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06930238                               "
     y3="    9.51128525                               "
     z3="    6.78088068                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16155375                               "
     y3="    5.16155375                               "
     z3="    5.16155375                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05594624                               "
     y3="    7.05594624                               "
     z3="    7.05594624                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40886279                               "
     y3="    8.19577963                               "
     z3="    8.19577963                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78792011                               "
     y3="    9.52134251                               "
     z3="    9.52134251                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19577963                               "
     y3="    5.40886278                               "
     z3="    8.19577963                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52134251                               "
     y3="    6.78792011                               "
     z3="    9.52134251                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19577963                               "
     y3="    8.19577963                               "
     z3="    5.40886278                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52134251                               "
     y3="    9.52134251                               "
     z3="    6.78792011                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8786381                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010057                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0397132                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8725431                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9072004                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3392730                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8629309                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0022405                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1277122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8697905                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9044479                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3272087                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8736043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015218                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0034210                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8728932                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9075505                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3376982                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8728953                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001261                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013900                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8728945                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9075518                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3377366                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8728947                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000655                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004985                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8728946                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9075519                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3377259                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.872895                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.907552                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.212275                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.337726                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -2.292803927887E-04 -2.292696172685E-04 -2.292752603197E-04
  2.292893579845E-04  2.292770466223E-04  2.292687749119E-04
  1.185437693098E-03 -7.965115012620E-03 -7.965117229573E-03
 -1.344056897332E-02 -9.182201309335E-03 -9.182180263155E-03
 -7.965115667013E-03  1.185450604484E-03 -7.965109275757E-03
 -9.182185590995E-03 -1.344059340411E-02 -9.182180105700E-03
 -7.965115479660E-03 -7.965120163899E-03  1.185427473524E-03
 -9.182196853219E-03 -9.182195784186E-03 -1.344060227426E-02
 -7.201067546019E-03  6.644396414091E-03  6.644364245502E-03
  7.201089941692E-03 -6.644382345550E-03 -6.644376392402E-03
  6.632920410963E-03 -3.839453424448E-02 -3.839451844563E-02
  4.160439736305E-03 -4.970878932869E-02 -4.970876710560E-02
  1.636031686513E-02 -1.178835096584E-02 -3.750836674552E-03
  3.750826904623E-03  1.178835166479E-02 -1.636032208275E-02
  1.636033244191E-02 -3.750826426429E-03 -1.178834104394E-02
  3.750825033477E-03 -1.636033635759E-02  1.178833617114E-02
  6.644402334626E-03 -7.201071265004E-03  6.644382105467E-03
 -6.644432285187E-03  7.201065842064E-03 -6.644426991269E-03
 -1.178833475067E-02  1.636033783897E-02 -3.750817139340E-03
  1.178834251466E-02  3.750813433416E-03 -1.636034612089E-02
 -3.839452988164E-02  6.632905339693E-03 -3.839448719524E-02
 -4.970877443065E-02  4.160418936579E-03 -4.970880430610E-02
 -3.750822819950E-03  1.636032156636E-02 -1.178835664375E-02
 -1.636033385853E-02  3.750830818772E-03  1.178835279960E-02
  6.644405812916E-03  6.644410478520E-03 -7.201069087388E-03
 -6.644408857812E-03 -6.644429220957E-03  7.201071980639E-03
 -1.178833545657E-02 -3.750825840892E-03  1.636034502700E-02
  1.178834811174E-02 -1.636031549608E-02  3.750830181167E-03
 -3.750819027259E-03 -1.178833915120E-02  1.636033383529E-02
 -1.636033338573E-02  1.178835140203E-02  3.750832705994E-03
 -3.839451683407E-02 -3.839448306775E-02  6.632917928072E-03
 -4.970877565840E-02 -4.970880491989E-02  4.160408671589E-03
 -3.450761436619E-03 -3.450770709987E-03 -3.203288591817E-03
  3.450778459338E-03  3.450763970237E-03  3.203261237882E-03
  2.641799391194E-04 -1.083101276856E-02  5.619006546749E-03
 -2.641738074556E-04 -5.618984582467E-03  1.083101488034E-02
 -1.083101604658E-02  2.641821271421E-04  5.619005536432E-03
 -5.619012294672E-03 -2.641916170934E-04  1.083101728578E-02
  9.182188586372E-03  9.182184966658E-03  1.344058328495E-02
  7.965109705363E-03  7.965111372462E-03 -1.185442966908E-03
 -3.450765649059E-03 -3.203293284619E-03 -3.450761586600E-03
  3.450771645875E-03  3.203294157890E-03  3.450768353414E-03
  2.641828540848E-04  5.619010463439E-03 -1.083101181702E-02
 -2.641878582995E-04  1.083101018086E-02 -5.618969376449E-03
  9.182192441952E-03  1.344056943178E-02  9.182204144392E-03
  7.965107070813E-03 -1.185448343952E-03  7.965116018994E-03
 -1.083099592241E-02  5.618985132102E-03  2.641843397542E-04
 -5.619003939419E-03  1.083102610469E-02 -2.641812744454E-04
 -3.203274492850E-03 -3.450761227469E-03 -3.450769416581E-03
  3.203271667497E-03  3.450753969153E-03  3.450773487724E-03
  1.344059928100E-02  9.182201244538E-03  9.182203060583E-03
 -1.185443213980E-03  7.965109032332E-03  7.965108876411E-03
  5.619006745550E-03  2.641832254111E-04 -1.083101170462E-02
  1.083100925267E-02 -2.642020452794E-04 -5.618979823900E-03
  5.618996833315E-03 -1.083100564384E-02  2.641861976266E-04
  1.083103391899E-02 -5.618991269729E-03 -2.641965654206E-04
  2.175645539317E-02  2.175645777061E-02  2.175645044378E-02
 -2.175641129605E-02 -2.175644097162E-02 -2.175643941291E-02
 -4.160430056044E-03  4.970877776059E-02  4.970875957901E-02
 -6.632903890681E-03  3.839452958011E-02  3.839452116021E-02
  4.970878535885E-02 -4.160415692681E-03  4.970875766554E-02
  3.839451393436E-02 -6.632910426134E-03  3.839453667441E-02
  4.970876472628E-02  4.970877396147E-02 -4.160419725856E-03
  3.839452896028E-02  3.839452585593E-02 -6.632922289756E-03
 -3.265085981404E-08 -1.344997559314E-08 -4.448535610184E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  9.362953887233E-08 -4.426138737050E-08 -4.200137234331E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.497088049199E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.177295871847E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.497088049199E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345130381377E-03 -1.375193341228E-04 -1.375193291839E-04
 -1.375193331906E-04 -2.345130381571E-03 -1.375193292415E-04
 -1.375193305690E-04 -1.375193291445E-04 -2.345130358776E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347512052320E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345538757224E-03 -1.377387604891E-04 -1.377387555650E-04
 -1.377387595569E-04 -2.345538757386E-03 -1.377387556118E-04
 -1.377387569500E-04 -1.377387555148E-04 -2.345538734621E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347572567303E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="35">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00099552                               "
     y3="   -0.00099552                               "
     z3="   -0.00099552                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35849552                               "
     y3="    1.35849552                               "
     z3="    1.35849552                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00060594                               "
     y3="    2.71807132                               "
     z3="    2.71807132                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36412592                               "
     y3="    4.07217125                               "
     z3="    4.07217125                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71807132                               "
     y3="    0.00060594                               "
     z3="    2.71807132                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07217125                               "
     y3="    1.36412592                               "
     z3="    4.07217125                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71807132                               "
     y3="    2.71807132                               "
     z3="    0.00060594                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07217125                               "
     y3="    4.07217125                               "
     z3="    1.36412592                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43186252                               "
     y3="    0.00815512                               "
     z3="    0.00815512                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78563748                               "
     y3="    1.34934488                               "
     z3="    1.34934488                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42894412                               "
     y3="    2.69494333                               "
     z3="    2.69494333                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80736336                               "
     y3="    4.02127117                               "
     z3="    4.02127117                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14380858                               "
     y3="    0.00395655                               "
     z3="    2.71048917                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50701083                               "
     y3="    1.35354345                               "
     z3="    4.07369142                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14380858                               "
     y3="    2.71048917                               "
     z3="    0.00395655                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50701083                               "
     y3="    4.07369142                               "
     z3="    1.35354345                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00815512                               "
     y3="    5.43186252                               "
     z3="    0.00815512                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34934488                               "
     y3="    6.78563748                               "
     z3="    1.34934488                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00395655                               "
     y3="    8.14380858                               "
     z3="    2.71048917                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35354345                               "
     y3="    9.50701083                               "
     z3="    4.07369142                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69494332                               "
     y3="    5.42894411                               "
     z3="    2.69494333                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02127117                               "
     y3="    6.80736336                               "
     z3="    4.02127117                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71048917                               "
     y3="    8.14380858                               "
     z3="    0.00395655                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07369142                               "
     y3="    9.50701083                               "
     z3="    1.35354345                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00815512                               "
     y3="    0.00815512                               "
     z3="    5.43186252                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34934488                               "
     y3="    1.34934488                               "
     z3="    6.78563748                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00395655                               "
     y3="    2.71048917                               "
     z3="    8.14380858                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35354345                               "
     y3="    4.07369142                               "
     z3="    9.50701083                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71048917                               "
     y3="    0.00395655                               "
     z3="    8.14380858                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07369142                               "
     y3="    1.35354345                               "
     z3="    9.50701083                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69494332                               "
     y3="    2.69494332                               "
     z3="    5.42894411                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02127117                               "
     y3="    4.02127117                               "
     z3="    6.80736335                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42822265                               "
     y3="    5.42822265                               "
     z3="    0.00636631                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78927735                               "
     y3="    6.78927735                               "
     z3="    1.35113369                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43618928                               "
     y3="    8.14807951                               "
     z3="    2.70613029                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78131073                               "
     y3="    9.51136971                               "
     z3="    4.06942049                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14807951                               "
     y3="    5.43618927                               "
     z3="    2.70613029                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51136971                               "
     y3="    6.78131073                               "
     z3="    4.06942049                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14532875                               "
     y3="    8.14532875                               "
     z3="   -0.00662592                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49942867                               "
     y3="    9.49942868                               "
     z3="    1.35689406                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42822265                               "
     y3="    0.00636631                               "
     z3="    5.42822265                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78927735                               "
     y3="    1.35113369                               "
     z3="    6.78927735                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43618927                               "
     y3="    2.70613029                               "
     z3="    8.14807951                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78131073                               "
     y3="    4.06942049                               "
     z3="    9.51136971                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14532875                               "
     y3="   -0.00662592                               "
     z3="    8.14532875                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49942868                               "
     y3="    1.35689406                               "
     z3="    9.49942868                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14807952                               "
     y3="    2.70613029                               "
     z3="    5.43618927                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51136971                               "
     y3="    4.06942049                               "
     z3="    6.78131072                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00636631                               "
     y3="    5.42822265                               "
     z3="    5.42822265                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35113369                               "
     y3="    6.78927735                               "
     z3="    6.78927735                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00662592                               "
     y3="    8.14532875                               "
     z3="    8.14532875                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35689406                               "
     y3="    9.49942868                               "
     z3="    9.49942868                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70613029                               "
     y3="    5.43618927                               "
     z3="    8.14807951                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06942049                               "
     y3="    6.78131073                               "
     z3="    9.51136971                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70613029                               "
     y3="    8.14807951                               "
     z3="    5.43618928                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06942049                               "
     y3="    9.51136971                               "
     z3="    6.78131073                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16029470                               "
     y3="    5.16029470                               "
     z3="    5.16029469                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05720530                               "
     y3="    7.05720529                               "
     z3="    7.05720529                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41013665                               "
     y3="    8.19622883                               "
     z3="    8.19622883                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78855589                               "
     y3="    9.52255668                               "
     z3="    9.52255667                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19622883                               "
     y3="    5.41013665                               "
     z3="    8.19622883                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52255668                               "
     y3="    6.78855589                               "
     z3="    9.52255668                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19622883                               "
     y3="    8.19622883                               "
     z3="    5.41013665                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52255668                               "
     y3="    9.52255668                               "
     z3="    6.78855589                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8781418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007864                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0501423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8731068                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9077642                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3442432                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8591940                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023589                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1649717                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8690850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9037423                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3257198                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8745786                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0016441                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028942                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8735622                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9082195                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3410711                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8735640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001072                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011960                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8735633                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9082206                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3411129                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8735635                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000554                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004406                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8735634                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9082207                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3411063                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.873563                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.908221                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.212877                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.341106                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.664451475395E-03  1.664478890405E-03  1.664490772773E-03
 -1.664476193535E-03 -1.664475150400E-03 -1.664488441374E-03
  3.359832857958E-03 -1.253864155812E-02 -1.253865648562E-02
 -1.324763961737E-02 -7.898560382871E-03 -7.898535354177E-03
 -1.253865005862E-02  3.359844452231E-03 -1.253866933790E-02
 -7.898560911381E-03 -1.324762641775E-02 -7.898538389553E-03
 -1.253863568901E-02 -1.253867021697E-02  3.359852126004E-03
 -7.898545790276E-03 -7.898530696011E-03 -1.324762976649E-02
 -4.292845365137E-03  5.821382545707E-03  5.821375728812E-03
  4.292821560358E-03 -5.821379162187E-03 -5.821368376442E-03
  1.226118325467E-02 -3.422095590078E-02 -3.422095909800E-02
  1.207824231061E-02 -5.883453623021E-02 -5.883454426683E-02
  1.083741318734E-02 -1.544279808695E-02 -1.677333174761E-03
  1.677340789186E-03  1.544281038231E-02 -1.083742309270E-02
  1.083741839169E-02 -1.677342682518E-03 -1.544279057520E-02
  1.677341882433E-03 -1.083741613520E-02  1.544279618560E-02
  5.821358812240E-03 -4.292855108161E-03  5.821366510881E-03
 -5.821356394989E-03  4.292827469443E-03 -5.821357800452E-03
 -1.544279919872E-02  1.083742250913E-02 -1.677315404126E-03
  1.544279057830E-02  1.677334492953E-03 -1.083741942749E-02
 -3.422097110256E-02  1.226119273618E-02 -3.422099362901E-02
 -5.883453363331E-02  1.207823138321E-02 -5.883453868119E-02
 -1.677326873521E-03  1.083740928116E-02 -1.544278700797E-02
 -1.083742025749E-02  1.677342320809E-03  1.544278715909E-02
  5.821355925702E-03  5.821363761770E-03 -4.292840068298E-03
 -5.821344655770E-03 -5.821370693879E-03  4.292817463475E-03
 -1.544280458811E-02 -1.677331322795E-03  1.083740506037E-02
  1.544280894189E-02 -1.083739578410E-02  1.677346345632E-03
 -1.677343675919E-03 -1.544278968205E-02  1.083742944000E-02
 -1.083741765262E-02  1.544280748622E-02  1.677336175687E-03
 -3.422096804791E-02 -3.422096506545E-02  1.226118235937E-02
 -5.883456353521E-02 -5.883455285509E-02  1.207824972851E-02
 -4.245907724548E-04 -4.245999628125E-04 -8.324945287855E-03
  4.246091154803E-04  4.246182114993E-04  8.324930641726E-03
  4.572188611958E-03 -1.145924488271E-02  9.329144247633E-03
 -4.572174088955E-03 -9.329146382201E-03  1.145923970433E-02
 -1.145923268778E-02  4.572202351437E-03  9.329154778444E-03
 -9.329128923297E-03 -4.572180559828E-03  1.145924272570E-02
  7.898548369291E-03  7.898530912171E-03  1.324762855023E-02
  1.253866521154E-02  1.253865893809E-02 -3.359854015805E-03
 -4.246353081191E-04 -8.324934928405E-03 -4.246151664904E-04
  4.246012946497E-04  8.324933173684E-03  4.246528643226E-04
  4.572195603841E-03  9.329147762688E-03 -1.145922773871E-02
 -4.572216329316E-03  1.145923692303E-02 -9.329143052293E-03
  7.898538555116E-03  1.324764073667E-02  7.898515699476E-03
  1.253867125155E-02 -3.359856646950E-03  1.253867314387E-02
 -1.145920725965E-02  9.329158302320E-03  4.572182754327E-03
 -9.329139967516E-03  1.145923515605E-02 -4.572185667339E-03
 -8.324920673357E-03 -4.246265503200E-04 -4.246231431066E-04
  8.324926772136E-03  4.246078501659E-04  4.246056764731E-04
  1.324764412360E-02  7.898555266875E-03  7.898554013333E-03
 -3.359839945397E-03  1.253865095546E-02  1.253863360213E-02
  9.329134645592E-03  4.572164848538E-03 -1.145924763586E-02
  1.145924167291E-02 -4.572194571427E-03 -9.329131083083E-03
  9.329127168217E-03 -1.145925777723E-02  4.572164417897E-03
  1.145924220374E-02 -9.329142411556E-03 -4.572191166814E-03
  3.939488786710E-02  3.939488229290E-02  3.939484292056E-02
 -3.939490341507E-02 -3.939488491720E-02 -3.939488044206E-02
 -1.207824726450E-02  5.883453778849E-02  5.883454315914E-02
 -1.226116461269E-02  3.422095667709E-02  3.422094943759E-02
  5.883456993989E-02 -1.207825484077E-02  5.883453922412E-02
  3.422095078055E-02 -1.226115958527E-02  3.422094089703E-02
  5.883455624217E-02  5.883455556148E-02 -1.207827311838E-02
  3.422096157932E-02  3.422096050158E-02 -1.226115785259E-02
 -6.279769481820E-08 -3.655928361616E-08 -7.947114604961E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.631080898195E-08 -3.178571887444E-08 -1.697045949744E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.588345699399E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.200721483664E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.588345699399E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.347406365410E-03 -1.352162683494E-04 -1.352162620588E-04
 -1.352162665045E-04 -2.347406374485E-03 -1.352162632583E-04
 -1.352162641010E-04 -1.352162619660E-04 -2.347406363922E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347849319436E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.347794797069E-03 -1.354448179997E-04 -1.354448117224E-04
 -1.354448161548E-04 -2.347794806107E-03 -1.354448129077E-04
 -1.354448137646E-04 -1.354448116154E-04 -2.347794795567E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347906878998E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="36">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00110724                               "
     y3="   -0.00110724                               "
     z3="   -0.00110724                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35860724                               "
     y3="    1.35860724                               "
     z3="    1.35860724                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00057484                               "
     y3="    2.71809330                               "
     z3="    2.71809330                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36378879                               "
     y3="    4.07181520                               "
     z3="    4.07181520                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71809330                               "
     y3="    0.00057484                               "
     z3="    2.71809330                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07181520                               "
     y3="    1.36378879                               "
     z3="    4.07181520                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71809330                               "
     y3="    2.71809330                               "
     z3="    0.00057484                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07181520                               "
     y3="    4.07181520                               "
     z3="    1.36378879                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43111137                               "
     y3="    0.00863050                               "
     z3="    0.00863050                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78638863                               "
     y3="    1.34886950                               "
     z3="    1.34886950                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42837800                               "
     y3="    2.69353458                               "
     z3="    2.69353458                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80615853                               "
     y3="    4.02048879                               "
     z3="    4.02048879                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14444447                               "
     y3="    0.00385897                               "
     z3="    2.71030206                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50719794                               "
     y3="    1.35364103                               "
     z3="    4.07305553                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14444447                               "
     y3="    2.71030206                               "
     z3="    0.00385897                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50719794                               "
     y3="    4.07305553                               "
     z3="    1.35364103                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00863050                               "
     y3="    5.43111137                               "
     z3="    0.00863050                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34886950                               "
     y3="    6.78638863                               "
     z3="    1.34886950                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00385897                               "
     y3="    8.14444447                               "
     z3="    2.71030206                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35364103                               "
     y3="    9.50719794                               "
     z3="    4.07305553                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69353458                               "
     y3="    5.42837800                               "
     z3="    2.69353458                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02048879                               "
     y3="    6.80615853                               "
     z3="    4.02048878                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71030206                               "
     y3="    8.14444447                               "
     z3="    0.00385897                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07305553                               "
     y3="    9.50719794                               "
     z3="    1.35364103                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00863050                               "
     y3="    0.00863050                               "
     z3="    5.43111137                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34886950                               "
     y3="    1.34886950                               "
     z3="    6.78638863                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00385897                               "
     y3="    2.71030206                               "
     z3="    8.14444447                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35364103                               "
     y3="    4.07305553                               "
     z3="    9.50719794                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71030206                               "
     y3="    0.00385897                               "
     z3="    8.14444447                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07305553                               "
     y3="    1.35364103                               "
     z3="    9.50719794                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69353458                               "
     y3="    2.69353458                               "
     z3="    5.42837800                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02048879                               "
     y3="    4.02048879                               "
     z3="    6.80615853                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42801890                               "
     y3="    5.42801890                               "
     z3="    0.00664625                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78948110                               "
     y3="    6.78948110                               "
     z3="    1.35085375                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43578498                               "
     y3="    8.14789629                               "
     z3="    2.70609837                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78171503                               "
     y3="    9.51140163                               "
     z3="    4.06960371                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14789629                               "
     y3="    5.43578498                               "
     z3="    2.70609837                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51140163                               "
     y3="    6.78171502                               "
     z3="    4.06960371                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14568480                               "
     y3="    8.14568480                               "
     z3="   -0.00628879                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49940670                               "
     y3="    9.49940670                               "
     z3="    1.35692516                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42801890                               "
     y3="    0.00664625                               "
     z3="    5.42801890                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78948110                               "
     y3="    1.35085375                               "
     z3="    6.78948110                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43578498                               "
     y3="    2.70609837                               "
     z3="    8.14789629                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78171503                               "
     y3="    4.06960371                               "
     z3="    9.51140163                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14568480                               "
     y3="   -0.00628879                               "
     z3="    8.14568480                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49940670                               "
     y3="    1.35692516                               "
     z3="    9.49940670                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14789629                               "
     y3="    2.70609837                               "
     z3="    5.43578497                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51140163                               "
     y3="    4.06960371                               "
     z3="    6.78171502                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00664625                               "
     y3="    5.42801890                               "
     z3="    5.42801890                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35085375                               "
     y3="    6.78948110                               "
     z3="    6.78948110                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00628879                               "
     y3="    8.14568480                               "
     z3="    8.14568480                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35692516                               "
     y3="    9.49940670                               "
     z3="    9.49940670                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70609837                               "
     y3="    5.43578498                               "
     z3="    8.14789629                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06960371                               "
     y3="    6.78171503                               "
     z3="    9.51140163                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70609837                               "
     y3="    8.14789629                               "
     z3="    5.43578498                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06960372                               "
     y3="    9.51140163                               "
     z3="    6.78171503                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15925838                               "
     y3="    5.15925839                               "
     z3="    5.15925838                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05824161                               "
     y3="    7.05824160                               "
     z3="    7.05824160                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41134147                               "
     y3="    8.19701121                               "
     z3="    8.19701121                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78912201                               "
     y3="    9.52396542                               "
     z3="    9.52396542                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19701122                               "
     y3="    5.41134147                               "
     z3="    8.19701121                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52396542                               "
     y3="    6.78912200                               "
     z3="    9.52396542                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19701121                               "
     y3="    8.19701121                               "
     z3="    5.41134147                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52396542                               "
     y3="    9.52396542                               "
     z3="    6.78912200                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8773761                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007650                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0597842                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8738276                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9084850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3476409                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8552143                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023563                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2006747                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8684133                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9030706                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3223862                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8757408                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018493                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021019                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8743912                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9090485                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3427393                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8743925                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000754                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008558                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8743920                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9090493                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3427715                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.874392                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.909049                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.212713                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.342772                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  2.716025441324E-03  2.716048427710E-03  2.716061856491E-03
 -2.716053363264E-03 -2.716044045883E-03 -2.716035401752E-03
  5.421572950423E-03 -1.640382471179E-02 -1.640383493634E-02
 -1.240298098480E-02 -6.522919343994E-03 -6.522917863705E-03
 -1.640382295333E-02  5.421607751106E-03 -1.640382545350E-02
 -6.522930489193E-03 -1.240301303557E-02 -6.522931540697E-03
 -1.640378993924E-02 -1.640381510638E-02  5.421618087914E-03
 -6.522904272337E-03 -6.522927348279E-03 -1.240299631395E-02
 -4.650287534063E-03  6.445641440815E-03  6.445660131658E-03
  4.650272316027E-03 -6.445648890517E-03 -6.445643462126E-03
  1.538542133948E-02 -3.011672612416E-02 -3.011675097969E-02
  1.584095320379E-02 -6.363254238853E-02 -6.363254967841E-02
  3.876452725407E-03 -1.751538438009E-02  1.340237409065E-03
 -1.340219466511E-03  1.751539207709E-02 -3.876488497311E-03
  3.876460327566E-03  1.340226664898E-03 -1.751540047420E-02
 -1.340216649038E-03 -3.876450171960E-03  1.751540655078E-02
  6.445639766855E-03 -4.650283518534E-03  6.445657447560E-03
 -6.445639695062E-03  4.650277317972E-03 -6.445632316470E-03
 -1.751542133504E-02  3.876464047480E-03  1.340216619257E-03
  1.751540826695E-02 -1.340225258187E-03 -3.876459740334E-03
 -3.011674990887E-02  1.538537915415E-02 -3.011674685659E-02
 -6.363255388764E-02  1.584097907569E-02 -6.363252537291E-02
  1.340220244048E-03  3.876446752629E-03 -1.751538435354E-02
 -3.876444526543E-03 -1.340210631416E-03  1.751539730738E-02
  6.445647539901E-03  6.445642623197E-03 -4.650289888017E-03
 -6.445659711239E-03 -6.445628778678E-03  4.650287244390E-03
 -1.751541471274E-02  1.340220612271E-03  3.876477380295E-03
  1.751539896820E-02 -3.876438668452E-03 -1.340248273505E-03
  1.340253752993E-03 -1.751541528362E-02  3.876492423442E-03
 -3.876474710894E-03  1.751539624189E-02 -1.340216192584E-03
 -3.011676819710E-02 -3.011674683120E-02  1.538537809528E-02
 -6.363252117497E-02 -6.363252054250E-02  1.584101481728E-02
  2.620663280991E-03  2.620670211124E-03 -1.255169669389E-02
 -2.620672354484E-03 -2.620695213790E-03  1.255167043610E-02
  1.396857823367E-02 -1.525585479593E-02  6.477573467354E-03
 -1.396858000192E-02 -6.477544191634E-03  1.525586598418E-02
 -1.525585293623E-02  1.396859000147E-02  6.477547398434E-03
 -6.477550121578E-03 -1.396857476097E-02  1.525583993446E-02
  6.522922827728E-03  6.522908420656E-03  1.240301418049E-02
  1.640383899025E-02  1.640381242104E-02 -5.421598143429E-03
  2.620694649591E-03 -1.255169982597E-02  2.620673195399E-03
 -2.620687171219E-03  1.255169155892E-02 -2.620679903744E-03
  1.396857021351E-02  6.477567671946E-03 -1.525586128220E-02
 -1.396860522525E-02  1.525586797152E-02 -6.477533012831E-03
  6.522907727695E-03  1.240302284027E-02  6.522900218702E-03
  1.640382927570E-02 -5.421573158450E-03  1.640382467161E-02
 -1.525586773371E-02  6.477551042328E-03  1.396860823632E-02
 -6.477544850767E-03  1.525584432924E-02 -1.396858574267E-02
 -1.255168226581E-02  2.620686120252E-03  2.620677980761E-03
  1.255168176049E-02 -2.620676267146E-03 -2.620667939059E-03
  1.240301579964E-02  6.522902311181E-03  6.522915116812E-03
 -5.421607014875E-03  1.640381829217E-02  1.640379123136E-02
  6.477553767339E-03  1.396856237753E-02 -1.525585400921E-02
  1.525586990998E-02 -1.396859566634E-02 -6.477545849653E-03
  6.477560525431E-03 -1.525585724251E-02  1.396857591898E-02
  1.525583792473E-02 -6.477548845212E-03 -1.396857185080E-02
  5.238972182343E-02  5.238974022702E-02  5.238972040986E-02
 -5.238971111026E-02 -5.238966053072E-02 -5.238969765829E-02
 -1.584098898148E-02  6.363254072982E-02  6.363254283930E-02
 -1.538539341454E-02  3.011673892740E-02  3.011674987304E-02
  6.363257122793E-02 -1.584099540833E-02  6.363258161509E-02
  3.011673999002E-02 -1.538538362449E-02  3.011672939433E-02
  6.363253513904E-02  6.363253820516E-02 -1.584102038742E-02
  3.011677050640E-02  3.011675289095E-02 -1.538539567508E-02
 -7.375317708731E-08 -5.568865854709E-08 -8.994212289627E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -8.003066052677E-08  4.845697548181E-08  3.178733567718E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.636325816151E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.220637575659E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.636325816151E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.343120622887E-03 -1.366206743055E-04 -1.366206764589E-04
 -1.366206722503E-04 -2.343120624618E-03 -1.366206721814E-04
 -1.366206758467E-04 -1.366206764188E-04 -2.343120617333E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347214238112E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.343486612160E-03 -1.368486223826E-04 -1.368486245557E-04
 -1.368486203274E-04 -2.343486613869E-03 -1.368486202638E-04
 -1.368486239435E-04 -1.368486245012E-04 -2.343486606591E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347268472060E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="37">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00120224                               "
     y3="   -0.00120223                               "
     z3="   -0.00120223                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35870224                               "
     y3="    1.35870224                               "
     z3="    1.35870224                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00057704                               "
     y3="    2.71801389                               "
     z3="    2.71801389                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36337410                               "
     y3="    4.07141819                               "
     z3="    4.07141819                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71801389                               "
     y3="    0.00057704                               "
     z3="    2.71801389                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07141819                               "
     y3="    1.36337410                               "
     z3="    4.07141819                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71801389                               "
     y3="    2.71801389                               "
     z3="    0.00057704                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07141819                               "
     y3="    4.07141819                               "
     z3="    1.36337410                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43033164                               "
     y3="    0.00914573                               "
     z3="    0.00914573                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78716837                               "
     y3="    1.34835427                               "
     z3="    1.34835427                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42790738                               "
     y3="    2.69193722                               "
     z3="    2.69193722                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80505218                               "
     y3="    4.01931065                               "
     z3="    4.01931065                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14510624                               "
     y3="    0.00365261                               "
     z3="    2.71012255                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50737745                               "
     y3="    1.35384739                               "
     z3="    4.07239376                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14510624                               "
     y3="    2.71012255                               "
     z3="    0.00365261                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50737745                               "
     y3="    4.07239376                               "
     z3="    1.35384739                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00914573                               "
     y3="    5.43033163                               "
     z3="    0.00914573                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34835427                               "
     y3="    6.78716836                               "
     z3="    1.34835427                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00365261                               "
     y3="    8.14510624                               "
     z3="    2.71012255                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35384739                               "
     y3="    9.50737745                               "
     z3="    4.07239376                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69193722                               "
     y3="    5.42790738                               "
     z3="    2.69193722                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01931065                               "
     y3="    6.80505218                               "
     z3="    4.01931064                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71012255                               "
     y3="    8.14510624                               "
     z3="    0.00365261                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07239376                               "
     y3="    9.50737745                               "
     z3="    1.35384739                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00914573                               "
     y3="    0.00914573                               "
     z3="    5.43033163                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34835427                               "
     y3="    1.34835427                               "
     z3="    6.78716837                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00365261                               "
     y3="    2.71012255                               "
     z3="    8.14510624                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35384739                               "
     y3="    4.07239376                               "
     z3="    9.50737745                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71012255                               "
     y3="    0.00365261                               "
     z3="    8.14510624                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07239376                               "
     y3="    1.35384739                               "
     z3="    9.50737745                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69193722                               "
     y3="    2.69193722                               "
     z3="    5.42790738                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01931065                               "
     y3="    4.01931064                               "
     z3="    6.80505218                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42783076                               "
     y3="    5.42783076                               "
     z3="    0.00684884                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78966924                               "
     y3="    6.78966924                               "
     z3="    1.35065116                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43546547                               "
     y3="    8.14761892                               "
     z3="    2.70610773                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78203453                               "
     y3="    9.51139226                               "
     z3="    4.06988108                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14761892                               "
     y3="    5.43546547                               "
     z3="    2.70610774                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51139226                               "
     y3="    6.78203453                               "
     z3="    4.06988108                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14608181                               "
     y3="    8.14608181                               "
     z3="   -0.00587410                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49948611                               "
     y3="    9.49948611                               "
     z3="    1.35692296                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42783076                               "
     y3="    0.00684884                               "
     z3="    5.42783076                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78966924                               "
     y3="    1.35065116                               "
     z3="    6.78966924                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43546547                               "
     y3="    2.70610774                               "
     z3="    8.14761892                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78203453                               "
     y3="    4.06988108                               "
     z3="    9.51139227                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14608181                               "
     y3="   -0.00587410                               "
     z3="    8.14608181                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49948611                               "
     y3="    1.35692296                               "
     z3="    9.49948611                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14761892                               "
     y3="    2.70610774                               "
     z3="    5.43546547                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51139227                               "
     y3="    4.06988108                               "
     z3="    6.78203453                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00684884                               "
     y3="    5.42783076                               "
     z3="    5.42783076                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35065116                               "
     y3="    6.78966924                               "
     z3="    6.78966924                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00587410                               "
     y3="    8.14608181                               "
     z3="    8.14608181                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35692296                               "
     y3="    9.49948611                               "
     z3="    9.49948611                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70610773                               "
     y3="    5.43546547                               "
     z3="    8.14761892                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06988108                               "
     y3="    6.78203453                               "
     z3="    9.51139226                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70610773                               "
     y3="    8.14761892                               "
     z3="    5.43546547                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06988108                               "
     y3="    9.51139226                               "
     z3="    6.78203453                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15854616                               "
     y3="    5.15854616                               "
     z3="    5.15854616                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05895383                               "
     y3="    7.05895382                               "
     z3="    7.05895382                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41244782                               "
     y3="    8.19818935                               "
     z3="    8.19818935                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78959263                               "
     y3="    9.52556278                               "
     z3="    9.52556278                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19818936                               "
     y3="    5.41244782                               "
     z3="    8.19818935                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52556278                               "
     y3="    6.78959262                               "
     z3="    9.52556278                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19818935                               "
     y3="    8.19818935                               "
     z3="    5.41244782                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52556278                               "
     y3="    9.52556278                               "
     z3="    6.78959262                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10875000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8765742                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008661                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0684853                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8748642                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9095216                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3490604                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8514492                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0031807                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2347413                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8680252                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9026826                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3167612                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8772261                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025487                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009530                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8755355                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9101928                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3422719                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8755364                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000345                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003192                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8755360                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9101933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3422773                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.875536                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.910193                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.212064                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.342277                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  5.942481011809E-03  5.942484599906E-03  5.942469335843E-03
 -5.942486723803E-03 -5.942478848988E-03 -5.942464447924E-03
  6.456632674442E-03 -1.929816545895E-02 -1.929817650516E-02
 -1.042420843389E-02 -5.223394602007E-03 -5.223387071051E-03
 -1.929815981684E-02  6.456629485274E-03 -1.929817545927E-02
 -5.223387504068E-03 -1.042419378957E-02 -5.223388102570E-03
 -1.929816139430E-02 -1.929819673894E-02  6.456595614577E-03
 -5.223356120775E-03 -5.223353439313E-03 -1.042420373709E-02
 -6.674610215414E-03  8.199614638479E-03  8.199633664114E-03
  6.674599653444E-03 -8.199620209643E-03 -8.199614170233E-03
  1.496247086636E-02 -2.198633579326E-02 -2.198632660455E-02
  1.580763705765E-02 -6.190261940757E-02 -6.190262664936E-02
 -3.302320902192E-03 -1.896896644301E-02  5.179620900612E-03
 -5.179614270223E-03  1.896897378138E-02  3.302327040554E-03
 -3.302356487928E-03  5.179625493318E-03 -1.896898381758E-02
 -5.179599662127E-03  3.302350218873E-03  1.896899102101E-02
  8.199609938158E-03 -6.674598245046E-03  8.199623284467E-03
 -8.199594573976E-03  6.674644205229E-03 -8.199602193142E-03
 -1.896900805145E-02 -3.302369106829E-03  5.179595906957E-03
  1.896898409051E-02 -5.179591500452E-03  3.302358603427E-03
 -2.198633955113E-02  1.496247368049E-02 -2.198634785287E-02
 -6.190261778615E-02  1.580763767303E-02 -6.190260771183E-02
  5.179594366756E-03 -3.302328762522E-03 -1.896897783161E-02
  3.302342915751E-03 -5.179608570794E-03  1.896898670098E-02
  8.199638797307E-03  8.199646380859E-03 -6.674613849281E-03
 -8.199644988395E-03 -8.199640964423E-03  6.674601189688E-03
 -1.896899136885E-02  5.179608198604E-03 -3.302346539993E-03
  1.896897375859E-02  3.302332334715E-03 -5.179627384758E-03
  5.179605831175E-03 -1.896900224665E-02 -3.302319151530E-03
  3.302323594259E-03  1.896898223478E-02 -5.179613177827E-03
 -2.198631662609E-02 -2.198631811855E-02  1.496246932439E-02
 -6.190262047886E-02 -6.190260166848E-02  1.580762050054E-02
  5.682816253187E-03  5.682824254522E-03 -1.440911035928E-02
 -5.682827008621E-03 -5.682815814714E-03  1.440910198190E-02
  1.409634423727E-02 -1.309867642150E-02  8.811339342231E-03
 -1.409634621125E-02 -8.811351652830E-03  1.309868399661E-02
 -1.309868282267E-02  1.409632005980E-02  8.811370878001E-03
 -8.811367610642E-03 -1.409631251296E-02  1.309869086391E-02
  5.223374271200E-03  5.223384290696E-03  1.042421340476E-02
  1.929819180263E-02  1.929817572753E-02 -6.456621706003E-03
  5.682839339633E-03 -1.440910113677E-02  5.682836498376E-03
 -5.682831708759E-03  1.440908862869E-02 -5.682828982236E-03
  1.409634316529E-02  8.811352363603E-03 -1.309869353031E-02
 -1.409631426366E-02  1.309867017995E-02 -8.811348946562E-03
  5.223375933939E-03  1.042421166668E-02  5.223375366585E-03
  1.929819271808E-02 -6.456634824940E-03  1.929817131744E-02
 -1.309867876083E-02  8.811354456091E-03  1.409633580718E-02
 -8.811338469792E-03  1.309870397216E-02 -1.409632301059E-02
 -1.440911489127E-02  5.682813440007E-03  5.682827981423E-03
  1.440911622120E-02 -5.682805099441E-03 -5.682805894057E-03
  1.042420632464E-02  5.223358876510E-03  5.223357366823E-03
 -6.456601726994E-03  1.929819944238E-02  1.929818590639E-02
  8.811350675133E-03  1.409631463166E-02 -1.309868771897E-02
  1.309868001640E-02 -1.409635092744E-02 -8.811354181861E-03
  8.811350010229E-03 -1.309868428171E-02  1.409631834422E-02
  1.309868507552E-02 -8.811352856954E-03 -1.409635152528E-02
  5.836094818857E-02  5.836095566105E-02  5.836098241682E-02
 -5.836093924985E-02 -5.836089867101E-02 -5.836091525130E-02
 -1.580762701234E-02  6.190262015810E-02  6.190261267270E-02
 -1.496245835794E-02  2.198630106619E-02  2.198631392369E-02
  6.190262567131E-02 -1.580764395203E-02  6.190263414730E-02
  2.198632066536E-02 -1.496245598469E-02  2.198631698599E-02
  6.190264110778E-02  6.190261587798E-02 -1.580763498838E-02
  2.198630934543E-02  2.198629603437E-02 -1.496246406746E-02
 -6.057063896178E-08 -6.201665683145E-08 -6.531535460670E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.195732082045E-08  3.364427306915E-08 -4.544576969460E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.619026411078E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.219353447766E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.619026411078E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.343168372728E-03 -1.366003406614E-04 -1.366003380913E-04
 -1.366003383699E-04 -2.343168371675E-03 -1.366003363416E-04
 -1.366003387532E-04 -1.366003377125E-04 -2.343168354099E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347221313117E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.343523595949E-03 -1.368258001247E-04 -1.368257975605E-04
 -1.368257978331E-04 -2.343523594868E-03 -1.368257958007E-04
 -1.368257982224E-04 -1.368257971715E-04 -2.343523577295E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347273951702E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="38">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00125526                               "
     y3="   -0.00125526                               "
     z3="   -0.00125526                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35875526                               "
     y3="    1.35875526                               "
     z3="    1.35875526                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00062574                               "
     y3="    2.71779537                               "
     z3="    2.71779537                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36288287                               "
     y3="    4.07098262                               "
     z3="    4.07098262                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71779537                               "
     y3="    0.00062574                               "
     z3="    2.71779537                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07098261                               "
     y3="    1.36288287                               "
     z3="    4.07098261                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71779537                               "
     y3="    2.71779537                               "
     z3="    0.00062574                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07098262                               "
     y3="    4.07098262                               "
     z3="    1.36288287                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42950375                               "
     y3="    0.00972014                               "
     z3="    0.00972014                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78799625                               "
     y3="    1.34777986                               "
     z3="    1.34777986                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42754525                               "
     y3="    2.69017668                               "
     z3="    2.69017668                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80406000                               "
     y3="    4.01768204                               "
     z3="    4.01768204                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14574685                               "
     y3="    0.00330897                               "
     z3="    2.70997923                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50752077                               "
     y3="    1.35419103                               "
     z3="    4.07175315                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14574685                               "
     y3="    2.70997923                               "
     z3="    0.00330897                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50752077                               "
     y3="    4.07175315                               "
     z3="    1.35419103                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00972014                               "
     y3="    5.42950375                               "
     z3="    0.00972014                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34777986                               "
     y3="    6.78799625                               "
     z3="    1.34777986                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00330896                               "
     y3="    8.14574685                               "
     z3="    2.70997923                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35419103                               "
     y3="    9.50752077                               "
     z3="    4.07175315                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69017668                               "
     y3="    5.42754525                               "
     z3="    2.69017668                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01768204                               "
     y3="    6.80406000                               "
     z3="    4.01768203                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70997923                               "
     y3="    8.14574685                               "
     z3="    0.00330897                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07175315                               "
     y3="    9.50752077                               "
     z3="    1.35419104                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00972014                               "
     y3="    0.00972014                               "
     z3="    5.42950375                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34777986                               "
     y3="    1.34777986                               "
     z3="    6.78799625                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00330896                               "
     y3="    2.70997923                               "
     z3="    8.14574685                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35419103                               "
     y3="    4.07175315                               "
     z3="    9.50752077                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70997923                               "
     y3="    0.00330897                               "
     z3="    8.14574685                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07175315                               "
     y3="    1.35419103                               "
     z3="    9.50752077                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69017668                               "
     y3="    2.69017668                               "
     z3="    5.42754525                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01768204                               "
     y3="    4.01768203                               "
     z3="    6.80406000                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42768271                               "
     y3="    5.42768271                               "
     z3="    0.00694760                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78981729                               "
     y3="    6.78981729                               "
     z3="    1.35055240                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43524806                               "
     y3="    8.14724561                               "
     z3="    2.70618025                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78225194                               "
     y3="    9.51131974                               "
     z3="    4.07025439                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14724561                               "
     y3="    5.43524806                               "
     z3="    2.70618026                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51131974                               "
     y3="    6.78225194                               "
     z3="    4.07025439                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14651738                               "
     y3="    8.14651738                               "
     z3="   -0.00538287                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49970463                               "
     y3="    9.49970463                               "
     z3="    1.35687426                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42768271                               "
     y3="    0.00694760                               "
     z3="    5.42768271                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78981729                               "
     y3="    1.35055240                               "
     z3="    6.78981729                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43524806                               "
     y3="    2.70618026                               "
     z3="    8.14724561                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78225194                               "
     y3="    4.07025439                               "
     z3="    9.51131975                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14651739                               "
     y3="   -0.00538287                               "
     z3="    8.14651739                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49970463                               "
     y3="    1.35687426                               "
     z3="    9.49970463                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14724561                               "
     y3="    2.70618026                               "
     z3="    5.43524806                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51131975                               "
     y3="    4.07025439                               "
     z3="    6.78225194                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00694760                               "
     y3="    5.42768271                               "
     z3="    5.42768271                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35055240                               "
     y3="    6.78981729                               "
     z3="    6.78981729                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00538287                               "
     y3="    8.14651739                               "
     z3="    8.14651739                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35687426                               "
     y3="    9.49970463                               "
     z3="    9.49970463                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70618025                               "
     y3="    5.43524806                               "
     z3="    8.14724561                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07025439                               "
     y3="    6.78225194                               "
     z3="    9.51131974                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70618025                               "
     y3="    8.14724561                               "
     z3="    5.43524806                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07025439                               "
     y3="    9.51131974                               "
     z3="    6.78225194                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15825509                               "
     y3="    5.15825509                               "
     z3="    5.15825509                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05924490                               "
     y3="    7.05924490                               "
     z3="    7.05924490                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41344000                               "
     y3="    8.19981796                               "
     z3="    8.19981796                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78995475                               "
     y3="    9.52732332                               "
     z3="    9.52732332                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19981797                               "
     y3="    5.41344000                               "
     z3="    8.19981796                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52732332                               "
     y3="    6.78995475                               "
     z3="    9.52732332                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19981796                               "
     y3="    8.19981797                               "
     z3="    5.41344000                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52732332                               "
     y3="    9.52732332                               "
     z3="    6.78995475                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8754972                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017188                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0758606                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8760558                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9107131                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3479466                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8482073                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0041511                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2642776                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8679046                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9025619                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3090039                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8788374                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032309                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005786                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8768317                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9114890                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3393335                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8768326                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000219                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002946                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8768322                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9114895                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3393025                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.876832                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.911490                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.210949                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.339302                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  8.099417161800E-03  8.099474327985E-03  8.099467606396E-03
 -8.099476441731E-03 -8.099438672826E-03 -8.099425058040E-03
  7.069749574515E-03 -2.027755538682E-02 -2.027755308533E-02
 -8.641307687856E-03 -3.953281835960E-03 -3.953289590793E-03
 -2.027756690478E-02  7.069718924388E-03 -2.027757347618E-02
 -3.953262185739E-03 -8.641298167096E-03 -3.953258603430E-03
 -2.027756769143E-02 -2.027755249563E-02  7.069717421516E-03
 -3.953235010480E-03 -3.953249326994E-03 -8.641311111834E-03
  5.304494115169E-03 -8.196872348669E-03 -8.196879201175E-03
 -5.304512647879E-03  8.196889716575E-03  8.196899608743E-03
  2.059166472336E-02 -1.998463171573E-03 -1.998478215905E-03
  1.248805965684E-02 -5.126538226911E-02 -5.126540731920E-02
 -1.180327358298E-02 -1.810455534485E-02  9.594664941211E-03
 -9.594686362803E-03  1.810456098127E-02  1.180328145174E-02
 -1.180327076620E-02  9.594667062123E-03 -1.810457085051E-02
 -9.594662667589E-03  1.180330510116E-02  1.810455371685E-02
 -8.196910917778E-03  5.304466857436E-03 -8.196908528481E-03
  8.196930721389E-03 -5.304468942303E-03  8.196905613142E-03
 -1.810455594499E-02 -1.180328222780E-02  9.594652898629E-03
  1.810455533904E-02 -9.594654425011E-03  1.180328903699E-02
 -1.998481176484E-03  2.059163633667E-02 -1.998486773788E-03
 -5.126539092697E-02  1.248804261996E-02 -5.126542768621E-02
  9.594640689064E-03 -1.180328679652E-02 -1.810454140275E-02
  1.180328143879E-02 -9.594660852912E-03  1.810454245986E-02
 -8.196914029398E-03 -8.196932262010E-03  5.304458836722E-03
  8.196914838769E-03  8.196936636523E-03 -5.304439609230E-03
 -1.810453221400E-02  9.594670747866E-03 -1.180329264772E-02
  1.810455755356E-02  1.180326356681E-02 -9.594663306391E-03
  9.594683656476E-03 -1.810454480213E-02 -1.180328120180E-02
  1.180327431771E-02  1.810454415208E-02 -9.594673688667E-03
 -1.998471843839E-03 -1.998476810545E-03  2.059161937327E-02
 -5.126542132711E-02 -5.126540604880E-02  1.248800883487E-02
  7.970828612392E-03  7.970832448755E-03 -1.371786759853E-02
 -7.970868354778E-03 -7.970877139951E-03  1.371788150389E-02
  1.275602785730E-02 -9.519008017891E-03  1.107748809478E-02
 -1.275602672648E-02 -1.107745791629E-02  9.519009859358E-03
 -9.519036681740E-03  1.275600506241E-02  1.107746468641E-02
 -1.107744594959E-02 -1.275601758713E-02  9.519025994867E-03
  3.953268710354E-03  3.953271423807E-03  8.641290107439E-03
  2.027756010293E-02  2.027756562251E-02 -7.069714580051E-03
  7.970849206775E-03 -1.371787836595E-02  7.970847448041E-03
 -7.970855641815E-03  1.371788916806E-02 -7.970855342590E-03
  1.275604033233E-02  1.107747098212E-02 -9.519004952082E-03
 -1.275603843970E-02  9.518988892768E-03 -1.107747584528E-02
  3.953267696004E-03  8.641317719384E-03  3.953280014355E-03
  2.027756585416E-02 -7.069723615151E-03  2.027755459097E-02
 -9.519026186515E-03  1.107746788377E-02  1.275601331880E-02
 -1.107744559037E-02  9.518982396903E-03 -1.275601097038E-02
 -1.371789378020E-02  7.970876147145E-03  7.970864913316E-03
  1.371788772650E-02 -7.970832054293E-03 -7.970836530748E-03
  8.641298823164E-03  3.953247317567E-03  3.953255654567E-03
 -7.069712853816E-03  2.027755613711E-02  2.027758181725E-02
  1.107749865207E-02  1.275601951699E-02 -9.518995305391E-03
  9.518992891688E-03 -1.275603239127E-02 -1.107749525746E-02
  1.107748345169E-02 -9.518992981671E-03  1.275603144885E-02
  9.518974497416E-03 -1.107748944391E-02 -1.275604090917E-02
  5.583939367108E-02  5.583938741378E-02  5.583941186434E-02
 -5.583938151871E-02 -5.583940928222E-02 -5.583938215086E-02
 -1.248800040404E-02  5.126541273598E-02  5.126543173922E-02
 -2.059164889578E-02  1.998444782337E-03  1.998453070635E-03
  5.126543570484E-02 -1.248807458289E-02  5.126540368223E-02
  1.998487939762E-03 -2.059162022957E-02  1.998486048496E-03
  5.126540962307E-02  5.126540882871E-02 -1.248803604634E-02
  1.998473980482E-03  1.998461627716E-03 -2.059162711710E-02
 -4.101921902216E-08 -4.480724653946E-08 -3.536354951303E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.674772201113E-08 -3.746433068463E-08 -1.669182454326E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.558394118643E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.194969725908E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.558394118643E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.326538554019E-03 -1.342312044111E-04 -1.342312060794E-04
 -1.342312051004E-04 -2.326538561493E-03 -1.342312033322E-04
 -1.342312074454E-04 -1.342311986764E-04 -2.326538538658E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344757031759E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.326902051289E-03 -1.344554461461E-04 -1.344554478181E-04
 -1.344554468354E-04 -2.326902058723E-03 -1.344554450528E-04
 -1.344554491841E-04 -1.344554403970E-04 -2.326902035900E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344810896429E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="39">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00123732                               "
     y3="   -0.00123732                               "
     z3="   -0.00123732                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35873732                               "
     y3="    1.35873732                               "
     z3="    1.35873732                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00073705                               "
     y3="    2.71739681                               "
     z3="    2.71739681                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36231339                               "
     y3="    4.07051074                               "
     z3="    4.07051074                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71739681                               "
     y3="    0.00073706                               "
     z3="    2.71739681                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07051074                               "
     y3="    1.36231339                               "
     z3="    4.07051074                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71739681                               "
     y3="    2.71739681                               "
     z3="    0.00073706                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07051074                               "
     y3="    4.07051074                               "
     z3="    1.36231339                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42871676                               "
     y3="    0.01022942                               "
     z3="    0.01022942                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78878325                               "
     y3="    1.34727058                               "
     z3="    1.34727058                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42736314                               "
     y3="    2.68838743                               "
     z3="    2.68838743                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80317862                               "
     y3="    4.01559118                               "
     z3="    4.01559118                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14628712                               "
     y3="    0.00280363                               "
     z3="    2.70991908                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50758092                               "
     y3="    1.35469637                               "
     z3="    4.07121288                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14628712                               "
     y3="    2.70991908                               "
     z3="    0.00280363                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50758092                               "
     y3="    4.07121288                               "
     z3="    1.35469637                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01022942                               "
     y3="    5.42871675                               "
     z3="    0.01022942                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34727058                               "
     y3="    6.78878324                               "
     z3="    1.34727058                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00280363                               "
     y3="    8.14628712                               "
     z3="    2.70991908                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35469637                               "
     y3="    9.50758092                               "
     z3="    4.07121288                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68838742                               "
     y3="    5.42736314                               "
     z3="    2.68838742                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01559118                               "
     y3="    6.80317862                               "
     z3="    4.01559118                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70991908                               "
     y3="    8.14628712                               "
     z3="    0.00280363                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07121288                               "
     y3="    9.50758092                               "
     z3="    1.35469637                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01022942                               "
     y3="    0.01022942                               "
     z3="    5.42871675                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34727058                               "
     y3="    1.34727058                               "
     z3="    6.78878325                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00280363                               "
     y3="    2.70991908                               "
     z3="    8.14628712                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35469636                               "
     y3="    4.07121288                               "
     z3="    9.50758092                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70991908                               "
     y3="    0.00280363                               "
     z3="    8.14628712                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07121288                               "
     y3="    1.35469637                               "
     z3="    9.50758092                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68838742                               "
     y3="    2.68838742                               "
     z3="    5.42736314                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01559118                               "
     y3="    4.01559118                               "
     z3="    6.80317861                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42760429                               "
     y3="    5.42760429                               "
     z3="    0.00692437                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78989571                               "
     y3="    6.78989571                               "
     z3="    1.35057563                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43514419                               "
     y3="    8.14678570                               "
     z3="    2.70635034                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78235582                               "
     y3="    9.51114966                               "
     z3="    4.07071430                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14678570                               "
     y3="    5.43514418                               "
     z3="    2.70635034                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51114966                               "
     y3="    6.78235582                               "
     z3="    4.07071431                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14698926                               "
     y3="    8.14698926                               "
     z3="   -0.00481339                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50010318                               "
     y3="    9.50010319                               "
     z3="    1.35676294                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42760429                               "
     y3="    0.00692437                               "
     z3="    5.42760429                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78989571                               "
     y3="    1.35057563                               "
     z3="    6.78989571                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43514418                               "
     y3="    2.70635034                               "
     z3="    8.14678570                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78235582                               "
     y3="    4.07071430                               "
     z3="    9.51114966                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14698926                               "
     y3="   -0.00481339                               "
     z3="    8.14698926                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50010319                               "
     y3="    1.35676294                               "
     z3="    9.50010319                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14678570                               "
     y3="    2.70635034                               "
     z3="    5.43514418                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51114966                               "
     y3="    4.07071430                               "
     z3="    6.78235582                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00692437                               "
     y3="    5.42760429                               "
     z3="    5.42760429                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35057563                               "
     y3="    6.78989571                               "
     z3="    6.78989571                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00481339                               "
     y3="    8.14698926                               "
     z3="    8.14698926                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35676294                               "
     y3="    9.50010319                               "
     z3="    9.50010319                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70635034                               "
     y3="    5.43514418                               "
     z3="    8.14678570                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07071430                               "
     y3="    6.78235582                               "
     z3="    9.51114966                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70635034                               "
     y3="    8.14678570                               "
     z3="    5.43514418                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07071431                               "
     y3="    9.51114966                               "
     z3="    6.78235582                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15846061                               "
     y3="    5.15846061                               "
     z3="    5.15846061                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05903938                               "
     y3="    7.05903937                               "
     z3="    7.05903938                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41432139                               "
     y3="    8.20190882                               "
     z3="    8.20190882                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79013686                               "
     y3="    9.52911258                               "
     z3="    9.52911257                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20190882                               "
     y3="    5.41432138                               "
     z3="    8.20190882                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52911258                               "
     y3="    6.79013686                               "
     z3="    9.52911258                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20190882                               "
     y3="    8.20190882                               "
     z3="    5.41432139                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52911258                               "
     y3="    9.52911258                               "
     z3="    6.79013686                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8737479                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025859                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0778856                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8769888                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9116461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3437589                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8486600                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0049184                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2744731                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8686970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9033543                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3009968                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8798194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0037503                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013894                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8777799                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9124372                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3339176                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8777817                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000899                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009388                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8777809                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9124382                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3338206                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.877781                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.912438                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.210321                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.333821                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.275907945884E-02  1.275910757121E-02  1.275910360406E-02
 -1.275908956403E-02 -1.275910379518E-02 -1.275910468139E-02
  5.574005340227E-03 -1.927220753934E-02 -1.927220210501E-02
 -5.886212177311E-03 -1.251946514606E-03 -1.251945852153E-03
 -1.927225229953E-02  5.574024257287E-03 -1.927223255575E-02
 -1.251937201802E-03 -5.886198532164E-03 -1.251934117295E-03
 -1.927225564167E-02 -1.927223120441E-02  5.574025777787E-03
 -1.251922721710E-03 -1.251934851242E-03 -5.886219553049E-03
  8.791750774041E-03 -1.051649894653E-02 -1.051650579639E-02
 -8.791723594287E-03  1.051648254727E-02  1.051648343437E-02
  4.843550165736E-02  2.899858237828E-02  2.899857296901E-02
  3.030912009256E-03 -3.210317133914E-02 -3.210314481566E-02
 -1.941195551459E-02 -1.429007793318E-02  1.424591379043E-02
 -1.424592279493E-02  1.429007918192E-02  1.941194712795E-02
 -1.941194593261E-02  1.424591738179E-02 -1.429007495696E-02
 -1.424593392411E-02  1.941194580020E-02  1.429007130603E-02
 -1.051650131728E-02  8.791745821128E-03 -1.051649369326E-02
  1.051647242635E-02 -8.791725427287E-03  1.051646299757E-02
 -1.429006287957E-02 -1.941195225426E-02  1.424592278416E-02
  1.429008414719E-02 -1.424592129428E-02  1.941192760362E-02
  2.899855938285E-02  4.843552816687E-02  2.899857051943E-02
 -3.210315469728E-02  3.030926071979E-03 -3.210315047502E-02
  1.424591650888E-02 -1.941195283183E-02 -1.429006548661E-02
  1.941195674955E-02 -1.424591622414E-02  1.429005280860E-02
 -1.051649120586E-02 -1.051649953071E-02  8.791736516530E-03
  1.051647653821E-02  1.051649723921E-02 -8.791727251882E-03
 -1.429006533349E-02  1.424590363537E-02 -1.941196252709E-02
  1.429008688518E-02  1.941192755474E-02 -1.424592601581E-02
  1.424591766760E-02 -1.429008278206E-02 -1.941194583073E-02
  1.941196296448E-02  1.429006754184E-02 -1.424592918082E-02
  2.899855476624E-02  2.899855053015E-02  4.843551042605E-02
 -3.210315753479E-02 -3.210314686962E-02  3.030945926818E-03
  8.722460825647E-03  8.722464380682E-03 -1.067491358448E-02
 -8.722475683089E-03 -8.722453874782E-03  1.067495587836E-02
  8.841542053469E-03 -5.611627869488E-03  1.299404331888E-02
 -8.841507485714E-03 -1.299405697232E-02  5.611616119687E-03
 -5.611608684972E-03  8.841524193079E-03  1.299401180492E-02
 -1.299401595593E-02 -8.841498839498E-03  5.611635123965E-03
  1.251927496456E-03  1.251934552470E-03  5.886203188833E-03
  1.927223525501E-02  1.927225198836E-02 -5.573998778355E-03
  8.722485280287E-03 -1.067490715662E-02  8.722506280816E-03
 -8.722503677132E-03  1.067494196268E-02 -8.722490681239E-03
  8.841550668604E-03  1.299402874720E-02 -5.611608200976E-03
 -8.841529930839E-03  5.611642492135E-03 -1.299402516471E-02
  1.251946700672E-03  5.886205596587E-03  1.251950256556E-03
  1.927223933088E-02 -5.574001578254E-03  1.927223638116E-02
 -5.611621175241E-03  1.299404123235E-02  8.841537156745E-03
 -1.299401524151E-02  5.611616283955E-03 -8.841523841405E-03
 -1.067493849223E-02  8.722456123886E-03  8.722473672497E-03
  1.067495070796E-02 -8.722462224467E-03 -8.722474100459E-03
  5.886227187961E-03  1.251954550476E-03  1.251942272120E-03
 -5.574002111437E-03  1.927225055638E-02  1.927225233930E-02
  1.299402798690E-02  8.841538016441E-03 -5.611636686652E-03
  5.611624701828E-03 -8.841526315856E-03 -1.299405198991E-02
  1.299402727905E-02 -5.611624327895E-03  8.841553704582E-03
  5.611629160412E-03 -1.299404435548E-02 -8.841524175730E-03
  4.371724221766E-02  4.371721536403E-02  4.371721709629E-02
 -4.371728182794E-02 -4.371731101905E-02 -4.371725830640E-02
 -3.030881071574E-03  3.210314483540E-02  3.210314314292E-02
 -4.843553459869E-02 -2.899856695245E-02 -2.899855672216E-02
  3.210310725512E-02 -3.030844726773E-03  3.210310523869E-02
 -2.899857040762E-02 -4.843554165507E-02 -2.899856649863E-02
  3.210314083242E-02  3.210313762001E-02 -3.030888449240E-03
 -2.899857434447E-02 -2.899857567137E-02 -4.843553290816E-02
  4.631092891768E-08  3.859645387037E-08  5.728008183473E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.504266470177E-09  6.136248159533E-08  7.286543439994E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.484355416551E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.189521662399E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.484355416551E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.310601494563E-03 -1.240623441279E-04 -1.240623496122E-04
 -1.240623438415E-04 -2.310601500673E-03 -1.240623527657E-04
 -1.240623492007E-04 -1.240623506007E-04 -2.310601482121E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342395406102E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.310970966323E-03 -1.242811486985E-04 -1.242811542162E-04
 -1.242811484121E-04 -2.310970972367E-03 -1.242811573343E-04
 -1.242811538047E-04 -1.242811551692E-04 -2.310970953876E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342450156099E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="40">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00108937                               "
     y3="   -0.00108937                               "
     z3="   -0.00108937                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35858937                               "
     y3="    1.35858937                               "
     z3="    1.35858937                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00090720                               "
     y3="    2.71679691                               "
     z3="    2.71679691                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36168007                               "
     y3="    4.07002335                               "
     z3="    4.07002335                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71679691                               "
     y3="    0.00090721                               "
     z3="    2.71679691                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07002335                               "
     y3="    1.36168007                               "
     z3="    4.07002335                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71679691                               "
     y3="    2.71679691                               "
     z3="    0.00090721                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07002335                               "
     y3="    4.07002335                               "
     z3="    1.36168007                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42801721                               "
     y3="    0.01063208                               "
     z3="    0.01063208                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78948279                               "
     y3="    1.34686792                               "
     z3="    1.34686792                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42766883                               "
     y3="    2.68687881                               "
     z3="    2.68687881                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80233122                               "
     y3="    4.01315256                               "
     z3="    4.01315256                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14663126                               "
     y3="    0.00214694                               "
     z3="    2.71000417                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50749584                               "
     y3="    1.35535306                               "
     z3="    4.07086874                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14663126                               "
     y3="    2.71000416                               "
     z3="    0.00214694                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50749584                               "
     y3="    4.07086874                               "
     z3="    1.35535306                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01063208                               "
     y3="    5.42801721                               "
     z3="    0.01063208                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34686791                               "
     y3="    6.78948279                               "
     z3="    1.34686791                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00214693                               "
     y3="    8.14663126                               "
     z3="    2.71000416                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35535306                               "
     y3="    9.50749584                               "
     z3="    4.07086874                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68687881                               "
     y3="    5.42766883                               "
     z3="    2.68687881                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01315256                               "
     y3="    6.80233122                               "
     z3="    4.01315256                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71000416                               "
     y3="    8.14663126                               "
     z3="    0.00214694                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07086874                               "
     y3="    9.50749584                               "
     z3="    1.35535306                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01063208                               "
     y3="    0.01063208                               "
     z3="    5.42801721                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34686791                               "
     y3="    1.34686792                               "
     z3="    6.78948279                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00214693                               "
     y3="    2.71000416                               "
     z3="    8.14663126                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35535306                               "
     y3="    4.07086874                               "
     z3="    9.50749584                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71000416                               "
     y3="    0.00214694                               "
     z3="    8.14663126                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07086873                               "
     y3="    1.35535306                               "
     z3="    9.50749584                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68687881                               "
     y3="    2.68687881                               "
     z3="    5.42766883                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01315256                               "
     y3="    4.01315256                               "
     z3="    6.80233122                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42761575                               "
     y3="    5.42761575                               "
     z3="    0.00678886                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78988425                               "
     y3="    6.78988425                               "
     z3="    1.35071114                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43513370                               "
     y3="    8.14626448                               "
     z3="    2.70665463                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78236630                               "
     y3="    9.51084537                               "
     z3="    4.07123553                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14626448                               "
     y3="    5.43513370                               "
     z3="    2.70665463                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51084537                               "
     y3="    6.78236630                               "
     z3="    4.07123553                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14747665                               "
     y3="    8.14747665                               "
     z3="   -0.00418007                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50070309                               "
     y3="    9.50070309                               "
     z3="    1.35659280                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42761575                               "
     y3="    0.00678886                               "
     z3="    5.42761575                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78988425                               "
     y3="    1.35071114                               "
     z3="    6.78988425                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43513370                               "
     y3="    2.70665463                               "
     z3="    8.14626447                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78236630                               "
     y3="    4.07123553                               "
     z3="    9.51084537                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14747665                               "
     y3="   -0.00418007                               "
     z3="    8.14747665                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50070309                               "
     y3="    1.35659280                               "
     z3="    9.50070309                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14626448                               "
     y3="    2.70665463                               "
     z3="    5.43513370                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51084537                               "
     y3="    4.07123553                               "
     z3="    6.78236630                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00678886                               "
     y3="    5.42761575                               "
     z3="    5.42761575                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35071114                               "
     y3="    6.78988425                               "
     z3="    6.78988425                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00418007                               "
     y3="    8.14747665                               "
     z3="    8.14747665                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35659280                               "
     y3="    9.50070309                               "
     z3="    9.50070309                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70665463                               "
     y3="    5.43513370                               "
     z3="    8.14626447                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07123553                               "
     y3="    6.78236630                               "
     z3="    9.51084537                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70665463                               "
     y3="    8.14626447                               "
     z3="    5.43513370                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07123553                               "
     y3="    9.51084537                               "
     z3="    6.78236630                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15912608                               "
     y3="    5.15912608                               "
     z3="    5.15912608                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05837391                               "
     y3="    7.05837390                               "
     z3="    7.05837391                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41516878                               "
     y3="    8.20434744                               "
     z3="    8.20434744                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78983117                               "
     y3="    9.53062119                               "
     z3="    9.53062119                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20434744                               "
     y3="    5.41516878                               "
     z3="    8.20434744                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53062119                               "
     y3="    6.78983117                               "
     z3="    9.53062119                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20434744                               "
     y3="    8.20434744                               "
     z3="    5.41516878                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53062119                               "
     y3="    9.53062119                               "
     z3="    6.78983117                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8719243                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0031852                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0680833                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8775775                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9122348                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3366007                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8566265                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0050236                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2415319                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8714688                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9061261                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2971303                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8797099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0037448                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021980                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8781978                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128551                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3272406                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001535                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782002                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128575                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3271031                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782005                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000511                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005071                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782003                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128577                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3271996                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878200                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.912858                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.214090                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.327200                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.617252084359E-02  1.617249420984E-02  1.617248899306E-02
 -1.617249924753E-02 -1.617249842661E-02 -1.617250285962E-02
  1.461856292229E-03 -1.651137144673E-02 -1.651136184191E-02
  2.348337967938E-04  2.545660905394E-03  2.545650242564E-03
 -1.651132398672E-02  1.461861028149E-03 -1.651137952455E-02
  2.545657801754E-03  2.348553897519E-04  2.545649853557E-03
 -1.651137119583E-02 -1.651134475436E-02  1.461842122562E-03
  2.545657520636E-03  2.545644418372E-03  2.348438851899E-04
  1.115970629468E-04 -2.832920268625E-03 -2.832919631489E-03
 -1.116130580253E-04  2.832913026732E-03  2.832892793868E-03
  2.056435646521E-02  2.455929665416E-02  2.455929000219E-02
 -2.325490186928E-03 -4.004368400005E-03 -4.004381420347E-03
 -2.501940049300E-02 -7.221006122175E-03  1.736477450809E-02
 -1.736476687832E-02  7.221024612136E-03  2.501941221804E-02
 -2.501941045925E-02  1.736475111094E-02 -7.220983600170E-03
 -1.736478265740E-02  2.501939545693E-02  7.221003496890E-03
 -2.832911558673E-03  1.116604274170E-04 -2.832895588850E-03
  2.832869796085E-03 -1.116437778007E-04  2.832878439411E-03
 -7.220992261032E-03 -2.501942325690E-02  1.736475853238E-02
  7.220982783597E-03 -1.736474215961E-02  2.501942083577E-02
  2.455925632937E-02  2.056435227663E-02  2.455926388010E-02
 -4.004356194607E-03 -2.325462407120E-03 -4.004362120381E-03
  1.736476970186E-02 -2.501942278605E-02 -7.221008428702E-03
  2.501941091314E-02 -1.736475452528E-02  7.221006472755E-03
 -2.832901017431E-03 -2.832912069236E-03  1.116372593768E-04
  2.832880408064E-03  2.832895043479E-03 -1.116245033355E-04
 -7.220976396305E-03  1.736475589033E-02 -2.501940554926E-02
  7.220989555998E-03  2.501939088927E-02 -1.736478296022E-02
  1.736474913428E-02 -7.221011451171E-03 -2.501943095825E-02
  2.501943920281E-02  7.220996114424E-03 -1.736474985556E-02
  2.455925063983E-02  2.455923718958E-02  2.056434993732E-02
 -4.004334881394E-03 -4.004348687046E-03 -2.325469290530E-03
  7.328198268520E-03  7.328199168058E-03 -6.366203644865E-03
 -7.328180867709E-03 -7.328191824722E-03  6.366205486841E-03
  3.393619076081E-03 -3.251462871453E-03  1.486903614907E-02
 -3.393640348139E-03 -1.486906092935E-02  3.251450790692E-03
 -3.251461159023E-03  3.393621937124E-03  1.486904064426E-02
 -1.486903018784E-02 -3.393643027787E-03  3.251442037970E-03
 -2.545681274490E-03 -2.545647533065E-03 -2.348287549603E-04
  1.651134391402E-02  1.651135242543E-02 -1.461832636818E-03
  7.328203661561E-03 -6.366213292962E-03  7.328198154912E-03
 -7.328196122579E-03  6.366212201944E-03 -7.328204569220E-03
  3.393630099231E-03  1.486906084782E-02 -3.251461903083E-03
 -3.393640283968E-03  3.251451527651E-03 -1.486907305770E-02
 -2.545649961193E-03 -2.348333921814E-04 -2.545646108193E-03
  1.651133695523E-02 -1.461840342873E-03  1.651134064111E-02
 -3.251437176275E-03  1.486904562814E-02  3.393623709788E-03
 -1.486906029971E-02  3.251450886458E-03 -3.393644659095E-03
 -6.366207135345E-03  7.328200522235E-03  7.328189067642E-03
  6.366209808913E-03 -7.328204748672E-03 -7.328195198396E-03
 -2.348292414280E-04 -2.545635152534E-03 -2.545637583850E-03
 -1.461869385844E-03  1.651134077217E-02  1.651135683412E-02
  1.486905858921E-02  3.393660934152E-03 -3.251450861048E-03
  3.251445780423E-03 -3.393633744004E-03 -1.486907079571E-02
  1.486908947961E-02 -3.251459543960E-03  3.393628751530E-03
  3.251462870539E-03 -1.486905452926E-02 -3.393651891168E-03
  2.290933104961E-02  2.290933980939E-02  2.290930989814E-02
 -2.290947001871E-02 -2.290943970353E-02 -2.290947392736E-02
  2.325499782989E-03  4.004331308085E-03  4.004348379892E-03
 -2.056438590074E-02 -2.455928173371E-02 -2.455926951956E-02
  4.004362436201E-03  2.325461956983E-03  4.004321510542E-03
 -2.455924655429E-02 -2.056436914044E-02 -2.455926693400E-02
  4.004322949741E-03  4.004332310716E-03  2.325524576898E-03
 -2.455925542860E-02 -2.455926496470E-02 -2.056436542878E-02
  8.674255793482E-08  7.016099304689E-08  9.213953821587E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -9.210570828634E-08 -1.499730589464E-07 -2.633609217719E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.250194392028E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.131536802233E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.250194392028E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.310814812583E-03 -1.315498255665E-04 -1.315498261630E-04
 -1.315498268930E-04 -2.310814824006E-03 -1.315498242322E-04
 -1.315498259326E-04 -1.315498261407E-04 -2.310814797550E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342427016668E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.311160850089E-03 -1.317385072729E-04 -1.317385078961E-04
 -1.317385085994E-04 -2.311160861455E-03 -1.317385059298E-04
 -1.317385076657E-04 -1.317385078383E-04 -2.311160835040E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342478294071E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="41">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00072151                               "
     y3="   -0.00072151                               "
     z3="   -0.00072151                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35822151                               "
     y3="    1.35822151                               "
     z3="    1.35822151                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00110047                               "
     y3="    2.71596713                               "
     z3="    2.71596713                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36104403                               "
     y3="    4.06956681                               "
     z3="    4.06956681                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71596713                               "
     y3="    0.00110047                               "
     z3="    2.71596712                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06956681                               "
     y3="    1.36104404                               "
     z3="    4.06956681                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71596712                               "
     y3="    2.71596713                               "
     z3="    0.00110047                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06956681                               "
     y3="    4.06956681                               "
     z3="    1.36104404                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42732205                               "
     y3="    0.01099267                               "
     z3="    0.01099267                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79017795                               "
     y3="    1.34650733                               "
     z3="    1.34650733                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42827419                               "
     y3="    2.68570399                               "
     z3="    2.68570399                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80145230                               "
     y3="    4.01063351                               "
     z3="    4.01063351                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14663740                               "
     y3="    0.00138476                               "
     z3="    2.71032545                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50717456                               "
     y3="    1.35611524                               "
     z3="    4.07086260                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14663740                               "
     y3="    2.71032544                               "
     z3="    0.00138476                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50717456                               "
     y3="    4.07086260                               "
     z3="    1.35611524                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01099267                               "
     y3="    5.42732205                               "
     z3="    0.01099267                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34650733                               "
     y3="    6.79017795                               "
     z3="    1.34650733                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00138476                               "
     y3="    8.14663740                               "
     z3="    2.71032544                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35611524                               "
     y3="    9.50717456                               "
     z3="    4.07086260                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68570398                               "
     y3="    5.42827418                               "
     z3="    2.68570398                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01063351                               "
     y3="    6.80145230                               "
     z3="    4.01063351                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71032544                               "
     y3="    8.14663740                               "
     z3="    0.00138476                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07086260                               "
     y3="    9.50717456                               "
     z3="    1.35611524                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01099267                               "
     y3="    0.01099267                               "
     z3="    5.42732205                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34650733                               "
     y3="    1.34650733                               "
     z3="    6.79017795                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00138476                               "
     y3="    2.71032544                               "
     z3="    8.14663740                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35611524                               "
     y3="    4.07086260                               "
     z3="    9.50717455                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71032544                               "
     y3="    0.00138476                               "
     z3="    8.14663740                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07086260                               "
     y3="    1.35611524                               "
     z3="    9.50717456                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68570398                               "
     y3="    2.68570398                               "
     z3="    5.42827418                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01063351                               "
     y3="    4.01063351                               "
     z3="    6.80145230                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42772845                               "
     y3="    5.42772845                               "
     z3="    0.00656307                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78977155                               "
     y3="    6.78977155                               "
     z3="    1.35093693                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43517298                               "
     y3="    8.14569548                               "
     z3="    2.70716245                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78232702                               "
     y3="    9.51033755                               "
     z3="    4.07180452                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14569548                               "
     y3="    5.43517298                               "
     z3="    2.70716245                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51033755                               "
     y3="    6.78232702                               "
     z3="    4.07180452                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14793319                               "
     y3="    8.14793319                               "
     z3="   -0.00354404                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50153287                               "
     y3="    9.50153288                               "
     z3="    1.35639953                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42772845                               "
     y3="    0.00656307                               "
     z3="    5.42772845                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78977155                               "
     y3="    1.35093693                               "
     z3="    6.78977155                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43517298                               "
     y3="    2.70716245                               "
     z3="    8.14569548                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78232702                               "
     y3="    4.07180452                               "
     z3="    9.51033755                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14793319                               "
     y3="   -0.00354404                               "
     z3="    8.14793319                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50153287                               "
     y3="    1.35639953                               "
     z3="    9.50153287                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14569548                               "
     y3="    2.70716245                               "
     z3="    5.43517298                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51033755                               "
     y3="    4.07180452                               "
     z3="    6.78232702                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00656307                               "
     y3="    5.42772845                               "
     z3="    5.42772845                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35093693                               "
     y3="    6.78977155                               "
     z3="    6.78977155                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00354403                               "
     y3="    8.14793319                               "
     z3="    8.14793319                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35639953                               "
     y3="    9.50153288                               "
     z3="    9.50153288                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70716245                               "
     y3="    5.43517298                               "
     z3="    8.14569548                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07180452                               "
     y3="    6.78232702                               "
     z3="    9.51033755                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70716245                               "
     y3="    8.14569548                               "
     z3="    5.43517298                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07180452                               "
     y3="    9.51033755                               "
     z3="    6.78232702                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16012027                               "
     y3="    5.16012027                               "
     z3="    5.16012027                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05737972                               "
     y3="    7.05737971                               "
     z3="    7.05737972                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41604770                               "
     y3="    8.20686648                               "
     z3="    8.20686648                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78922582                               "
     y3="    9.53179601                               "
     z3="    9.53179601                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20686649                               "
     y3="    5.41604770                               "
     z3="    8.20686648                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53179602                               "
     y3="    6.78922582                               "
     z3="    9.53179602                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20686649                               "
     y3="    8.20686649                               "
     z3="    5.41604770                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53179602                               "
     y3="    9.53179602                               "
     z3="    6.78922582                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8702796                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032868                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0524428                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8776409                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9122982                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3278277                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8670262                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0042805                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1708109                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8745985                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9092558                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2980237                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8788067                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0031142                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026349                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8780310                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9126883                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3205446                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8780367                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001721                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018387                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8780346                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9126919                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3203729                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8780350                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000654                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007506                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8780348                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9126921                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3204868                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878035                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.912692                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.222335                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.320487                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.438357286192E-02  1.438356564149E-02  1.438356837281E-02
 -1.438357928782E-02 -1.438354165982E-02 -1.438356042781E-02
 -7.476528413801E-03 -1.176868101629E-02 -1.176870146172E-02
  5.829901131844E-03  5.147177335838E-03  5.147182749311E-03
 -1.176869433532E-02 -7.476551014368E-03 -1.176867855755E-02
  5.147180896181E-03  5.829969958855E-03  5.147161263901E-03
 -1.176869728569E-02 -1.176868387954E-02 -7.476514265030E-03
  5.147212920118E-03  5.147197060748E-03  5.829933695061E-03
 -7.307841470396E-03  4.024031480703E-03  4.024016544658E-03
  7.307868913754E-03 -4.024036529372E-03 -4.024065047490E-03
 -1.286546703771E-02  1.373204019114E-02  1.373202116596E-02
 -6.580179183802E-03  2.927540721582E-02  2.927542572149E-02
 -2.550880146286E-02  1.841313017085E-03  1.788711452298E-02
 -1.788710492134E-02 -1.841337330651E-03  2.550883332598E-02
 -2.550879627468E-02  1.788710108376E-02  1.841318251684E-03
 -1.788712157708E-02  2.550880460572E-02 -1.841313217656E-03
  4.024047614057E-03 -7.307827443095E-03  4.024028849872E-03
 -4.024053406482E-03  7.307836332065E-03 -4.024030044186E-03
  1.841352672959E-03 -2.550882380487E-02  1.788711302665E-02
 -1.841311901110E-03 -1.788711785284E-02  2.550881318552E-02
  1.373201886000E-02 -1.286543428216E-02  1.373198724609E-02
  2.927538955378E-02 -6.580214298468E-03  2.927542331835E-02
  1.788713174580E-02 -2.550880192170E-02  1.841307679144E-03
  2.550882683526E-02 -1.788712492110E-02 -1.841324233499E-03
  4.024030950471E-03  4.024027434072E-03 -7.307848025412E-03
 -4.024011292274E-03 -4.024031238433E-03  7.307845115453E-03
  1.841311491715E-03  1.788711264829E-02 -2.550880592465E-02
 -1.841320865329E-03  2.550880020847E-02 -1.788710316599E-02
  1.788710487807E-02  1.841332777460E-03 -2.550883438274E-02
  2.550884206121E-02 -1.841330635979E-03 -1.788713549525E-02
  1.373202250957E-02  1.373199497860E-02 -1.286541826591E-02
  2.927539453028E-02  2.927539438378E-02 -6.580200443591E-03
  3.641924171878E-03  3.641920751740E-03 -2.575200883172E-03
 -3.641933785499E-03 -3.641937220695E-03  2.575220662375E-03
 -1.826560432134E-03 -3.196853945597E-03  1.565032953565E-02
  1.826571899523E-03 -1.565034404719E-02  3.196862137961E-03
 -3.196857855724E-03 -1.826563552987E-03  1.565033343565E-02
 -1.565033589447E-02  1.826557048200E-03  3.196854841432E-03
 -5.147192976893E-03 -5.147189218279E-03 -5.829896343240E-03
  1.176867699623E-02  1.176869275358E-02  7.476530932205E-03
  3.641931777289E-03 -2.575214665057E-03  3.641931521265E-03
 -3.641917276855E-03  2.575221474255E-03 -3.641940823719E-03
 -1.826584122456E-03  1.565034054358E-02 -3.196839515460E-03
  1.826583932823E-03  3.196873414925E-03 -1.565035681265E-02
 -5.147158983058E-03 -5.829903609561E-03 -5.147170730912E-03
  1.176868579097E-02  7.476557992438E-03  1.176868303513E-02
 -3.196873426860E-03  1.565034449410E-02 -1.826566063276E-03
 -1.565032478135E-02  3.196850677579E-03  1.826574107476E-03
 -2.575221210296E-03  3.641951470299E-03  3.641935819099E-03
  2.575213686532E-03 -3.641934182844E-03 -3.641936293372E-03
 -5.829889455061E-03 -5.147186261168E-03 -5.147188117550E-03
  7.476558627522E-03  1.176868230233E-02  1.176869234123E-02
  1.565032675587E-02 -1.826553890581E-03 -3.196862465997E-03
  3.196861082382E-03  1.826600783669E-03 -1.565035681281E-02
  1.565033414433E-02 -3.196865381353E-03 -1.826565063677E-03
  3.196873417099E-03 -1.565036364742E-02  1.826592564971E-03
 -2.934381873326E-03 -2.934374477335E-03 -2.934382058913E-03
  2.934351914638E-03  2.934333145670E-03  2.934345497524E-03
  6.580182644928E-03 -2.927537298610E-02 -2.927539134689E-02
  1.286539369936E-02 -1.373201200854E-02 -1.373201826569E-02
 -2.927543936556E-02  6.580206953596E-03 -2.927539102115E-02
 -1.373200543623E-02  1.286542299770E-02 -1.373200182534E-02
 -2.927539582634E-02 -2.927538139899E-02  6.580207101886E-03
 -1.373201279612E-02 -1.373201842812E-02  1.286543422799E-02
  1.866607274966E-08  1.047311452905E-09  1.619075257172E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.054205322382E-07  5.745437065778E-08  4.058521486560E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.292754393656E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.130318356957E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.292754393656E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.310913826823E-03 -1.409974458157E-04 -1.409974457348E-04
 -1.409974432492E-04 -2.310913844109E-03 -1.409974501044E-04
 -1.409974481647E-04 -1.409974489377E-04 -2.310913821051E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342441689794E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.311221482775E-03 -1.411526822001E-04 -1.411526821449E-04
 -1.411526796335E-04 -2.311221500002E-03 -1.411526864764E-04
 -1.411526845747E-04 -1.411526853097E-04 -2.311221476983E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342487279644E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="42">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00066062                               "
     y3="   -0.00066061                               "
     z3="   -0.00066061                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35816061                               "
     y3="    1.35816062                               "
     z3="    1.35816062                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00106881                               "
     y3="    2.71591730                               "
     z3="    2.71591730                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36106872                               "
     y3="    4.06958860                               "
     z3="    4.06958860                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71591730                               "
     y3="    0.00106882                               "
     z3="    2.71591730                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06958860                               "
     y3="    1.36106872                               "
     z3="    4.06958860                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71591730                               "
     y3="    2.71591730                               "
     z3="    0.00106882                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06958860                               "
     y3="    4.06958860                               "
     z3="    1.36106872                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42729111                               "
     y3="    0.01100971                               "
     z3="    0.01100971                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79020889                               "
     y3="    1.34649029                               "
     z3="    1.34649029                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42821972                               "
     y3="    2.68576212                               "
     z3="    2.68576213                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80142444                               "
     y3="    4.01075746                               "
     z3="    4.01075746                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14652940                               "
     y3="    0.00139256                               "
     z3="    2.71040118                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50709883                               "
     y3="    1.35610744                               "
     z3="    4.07097060                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14652940                               "
     y3="    2.71040117                               "
     z3="    0.00139256                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50709883                               "
     y3="    4.07097060                               "
     z3="    1.35610744                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01100971                               "
     y3="    5.42729111                               "
     z3="    0.01100971                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34649029                               "
     y3="    6.79020889                               "
     z3="    1.34649029                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00139256                               "
     y3="    8.14652940                               "
     z3="    2.71040117                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35610744                               "
     y3="    9.50709883                               "
     z3="    4.07097060                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68576212                               "
     y3="    5.42821971                               "
     z3="    2.68576212                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01075746                               "
     y3="    6.80142444                               "
     z3="    4.01075746                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71040117                               "
     y3="    8.14652940                               "
     z3="    0.00139256                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07097060                               "
     y3="    9.50709883                               "
     z3="    1.35610744                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01100971                               "
     y3="    0.01100971                               "
     z3="    5.42729111                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34649029                               "
     y3="    1.34649029                               "
     z3="    6.79020889                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00139256                               "
     y3="    2.71040117                               "
     z3="    8.14652940                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35610744                               "
     y3="    4.07097060                               "
     z3="    9.50709882                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71040117                               "
     y3="    0.00139256                               "
     z3="    8.14652940                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07097060                               "
     y3="    1.35610744                               "
     z3="    9.50709883                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68576212                               "
     y3="    2.68576212                               "
     z3="    5.42821971                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01075746                               "
     y3="    4.01075746                               "
     z3="    6.80142444                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42774387                               "
     y3="    5.42774387                               "
     z3="    0.00655216                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78975613                               "
     y3="    6.78975613                               "
     z3="    1.35094784                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43516525                               "
     y3="    8.14568195                               "
     z3="    2.70722871                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78233476                               "
     y3="    9.51027129                               "
     z3="    4.07181806                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14568194                               "
     y3="    5.43516524                               "
     z3="    2.70722871                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51027129                               "
     y3="    6.78233476                               "
     z3="    4.07181806                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14791140                               "
     y3="    8.14791140                               "
     z3="   -0.00356872                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50158270                               "
     y3="    9.50158270                               "
     z3="    1.35643118                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42774387                               "
     y3="    0.00655216                               "
     z3="    5.42774387                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78975613                               "
     y3="    1.35094784                               "
     z3="    6.78975613                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43516524                               "
     y3="    2.70722871                               "
     z3="    8.14568194                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78233476                               "
     y3="    4.07181806                               "
     z3="    9.51027129                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14791140                               "
     y3="   -0.00356872                               "
     z3="    8.14791140                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50158270                               "
     y3="    1.35643119                               "
     z3="    9.50158270                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14568195                               "
     y3="    2.70722871                               "
     z3="    5.43516524                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51027129                               "
     y3="    4.07181806                               "
     z3="    6.78233476                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00655216                               "
     y3="    5.42774387                               "
     z3="    5.42774387                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35094783                               "
     y3="    6.78975613                               "
     z3="    6.78975613                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00356872                               "
     y3="    8.14791140                               "
     z3="    8.14791140                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35643118                               "
     y3="    9.50158270                               "
     z3="    9.50158270                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70722871                               "
     y3="    5.43516524                               "
     z3="    8.14568194                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07181806                               "
     y3="    6.78233476                               "
     z3="    9.51027129                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70722871                               "
     y3="    8.14568194                               "
     z3="    5.43516524                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07181806                               "
     y3="    9.51027129                               "
     z3="    6.78233476                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16010784                               "
     y3="    5.16010785                               "
     z3="    5.16010784                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05739214                               "
     y3="    7.05739214                               "
     z3="    7.05739214                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41607556                               "
     y3="    8.20674254                               "
     z3="    8.20674254                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78928029                               "
     y3="    9.53173788                               "
     z3="    9.53173788                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20674254                               "
     y3="    5.41607556                               "
     z3="    8.20674254                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53173788                               "
     y3="    6.78928029                               "
     z3="    9.53173788                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20674254                               "
     y3="    8.20674254                               "
     z3="    5.41607556                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53173788                               "
     y3="    9.53173788                               "
     z3="    6.78928029                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8784214                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002369                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0082054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8781623                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128196                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3200310                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8778838                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005237                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0290064                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8780814                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9127387                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3246065                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8781912                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004003                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002885                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8781709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128282                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3210896                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878171                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.912828                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.222412                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.321090                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.319361580469E-02  1.319361411822E-02  1.319360621281E-02
 -1.319361642518E-02 -1.319361167723E-02 -1.319360161103E-02
 -8.027078004330E-03 -1.097857688349E-02 -1.097858271222E-02
  4.737176780060E-03  4.460589720703E-03  4.460566079341E-03
 -1.097858599227E-02 -8.027092241382E-03 -1.097856626786E-02
  4.460583149389E-03  4.737152992750E-03  4.460564040437E-03
 -1.097855482828E-02 -1.097855432946E-02 -8.027090146423E-03
  4.460552564706E-03  4.460535523320E-03  4.737172349764E-03
 -5.668428587271E-03  2.972063197966E-03  2.972052080157E-03
  5.668417819273E-03 -2.972074003475E-03 -2.972072355626E-03
 -1.100601689225E-02  1.330731326262E-02  1.330730499198E-02
 -6.090775560053E-03  2.782306344004E-02  2.782306319719E-02
 -2.391364314761E-02  1.413461775556E-03  1.733790050060E-02
 -1.733788752066E-02 -1.413475326813E-03  2.391362105178E-02
 -2.391361452479E-02  1.733791702357E-02  1.413474018680E-03
 -1.733793230757E-02  2.391361358501E-02 -1.413457021427E-03
  2.972064858209E-03 -5.668405906045E-03  2.972047234819E-03
 -2.972059655693E-03  5.668397961567E-03 -2.972088518405E-03
  1.413470678527E-03 -2.391362674045E-02  1.733791587264E-02
 -1.413459462574E-03 -1.733790294617E-02  2.391360513691E-02
  1.330732617509E-02 -1.100594942506E-02  1.330732804618E-02
  2.782301608523E-02 -6.090815510033E-03  2.782303704268E-02
  1.733791390664E-02 -2.391363942929E-02  1.413468660145E-03
  2.391361558081E-02 -1.733790635361E-02 -1.413476879332E-03
  2.972064440620E-03  2.972067457175E-03 -5.668372717711E-03
 -2.972065079097E-03 -2.972059897596E-03  5.668382903369E-03
  1.413467082260E-03  1.733790723705E-02 -2.391361621578E-02
 -1.413464988631E-03  2.391362768263E-02 -1.733789964219E-02
  1.733790810683E-02  1.413464037264E-03 -2.391363335600E-02
  2.391362944580E-02 -1.413475259288E-03 -1.733789441395E-02
  1.330730470652E-02  1.330731353597E-02 -1.100593973415E-02
  2.782302197083E-02  2.782300958554E-02 -6.090740327233E-03
  3.359667725404E-03  3.359670310110E-03 -3.028651089297E-03
 -3.359678439890E-03 -3.359681047185E-03  3.028627681317E-03
 -1.137225098415E-03 -3.833141653324E-03  1.520962435775E-02
  1.137238647124E-03 -1.520961453248E-02  3.833117212415E-03
 -3.833132985618E-03 -1.137211759572E-03  1.520962722205E-02
 -1.520963432212E-02  1.137229138562E-03  3.833097069071E-03
 -4.460562934188E-03 -4.460530165040E-03 -4.737160379805E-03
  1.097855987253E-02  1.097855225387E-02  8.027105953066E-03
  3.359633516263E-03 -3.028600189348E-03  3.359643622776E-03
 -3.359661987972E-03  3.028579202074E-03 -3.359684825417E-03
 -1.137232539084E-03  1.520963656711E-02 -3.833143228751E-03
  1.137206726106E-03  3.833130342627E-03 -1.520962710518E-02
 -4.460557701352E-03 -4.737172411938E-03 -4.460558638711E-03
  1.097857475397E-02  8.027107517771E-03  1.097857260728E-02
 -3.833145723988E-03  1.520964194261E-02 -1.137206806518E-03
 -1.520964846149E-02  3.833125952256E-03  1.137231601226E-03
 -3.028607195152E-03  3.359656402569E-03  3.359668096754E-03
  3.028643436124E-03 -3.359651948348E-03 -3.359660974621E-03
 -4.737160017236E-03 -4.460533325280E-03 -4.460562490322E-03
  8.027088452012E-03  1.097858857308E-02  1.097859687923E-02
  1.520962581266E-02 -1.137212620952E-03 -3.833110581688E-03
  3.833124481579E-03  1.137220958747E-03 -1.520961714910E-02
  1.520964891829E-02 -3.833133845796E-03 -1.137227931339E-03
  3.833121478557E-03 -1.520963099941E-02  1.137218918493E-03
 -2.280025436999E-03 -2.280003193328E-03 -2.280050623655E-03
  2.280067496343E-03  2.280060417957E-03  2.280046112933E-03
  6.090765756996E-03 -2.782303908481E-02 -2.782304472068E-02
  1.100600757612E-02 -1.330736946948E-02 -1.330737956287E-02
 -2.782302044669E-02  6.090773522459E-03 -2.782299042388E-02
 -1.330734714958E-02  1.100594869473E-02 -1.330735806316E-02
 -2.782303171973E-02 -2.782302357091E-02  6.090755814950E-03
 -1.330735389369E-02 -1.330734112021E-02  1.100595846616E-02
  1.091937349409E-08 -3.570304472016E-09  5.835611829533E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -7.430451853006E-08 -2.650363306703E-08 -5.964378532514E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.278230634400E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.123197708355E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.278230634400E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.310801566624E-03 -1.405723083665E-04 -1.405723022941E-04
 -1.405723051897E-04 -2.310801569418E-03 -1.405723044765E-04
 -1.405723057229E-04 -1.405723055295E-04 -2.310801555948E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342425053611E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.310801566624E-03 -1.405723083665E-04 -1.405723022941E-04
 -1.405723051897E-04 -2.310801569418E-03 -1.405723044765E-04
 -1.405723057229E-04 -1.405723055295E-04 -2.310801555948E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342425053611E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="43">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00061751                               "
     y3="   -0.00061751                               "
     z3="   -0.00061751                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35811751                               "
     y3="    1.35811751                               "
     z3="    1.35811751                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00104380                               "
     y3="    2.71588162                               "
     z3="    2.71588162                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36108483                               "
     y3="    4.06960344                               "
     z3="    4.06960344                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71588162                               "
     y3="    0.00104380                               "
     z3="    2.71588162                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06960344                               "
     y3="    1.36108483                               "
     z3="    4.06960344                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71588162                               "
     y3="    2.71588162                               "
     z3="    0.00104380                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06960345                               "
     y3="    4.06960345                               "
     z3="    1.36108483                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42727151                               "
     y3="    0.01102016                               "
     z3="    0.01102016                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79022849                               "
     y3="    1.34647983                               "
     z3="    1.34647983                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42818293                               "
     y3="    2.68580487                               "
     z3="    2.68580487                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80140460                               "
     y3="    4.01084736                               "
     z3="    4.01084736                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14645180                               "
     y3="    0.00139746                               "
     z3="    2.71045686                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50704314                               "
     y3="    1.35610254                               "
     z3="    4.07104820                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14645180                               "
     y3="    2.71045686                               "
     z3="    0.00139746                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50704314                               "
     y3="    4.07104820                               "
     z3="    1.35610254                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01102016                               "
     y3="    5.42727151                               "
     z3="    0.01102016                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34647983                               "
     y3="    6.79022849                               "
     z3="    1.34647983                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00139746                               "
     y3="    8.14645180                               "
     z3="    2.71045686                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35610254                               "
     y3="    9.50704314                               "
     z3="    4.07104820                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68580486                               "
     y3="    5.42818293                               "
     z3="    2.68580486                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01084736                               "
     y3="    6.80140460                               "
     z3="    4.01084736                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71045686                               "
     y3="    8.14645180                               "
     z3="    0.00139746                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07104820                               "
     y3="    9.50704314                               "
     z3="    1.35610254                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01102017                               "
     y3="    0.01102017                               "
     z3="    5.42727151                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34647983                               "
     y3="    1.34647983                               "
     z3="    6.79022849                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00139746                               "
     y3="    2.71045686                               "
     z3="    8.14645180                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35610254                               "
     y3="    4.07104820                               "
     z3="    9.50704314                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71045686                               "
     y3="    0.00139746                               "
     z3="    8.14645180                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07104820                               "
     y3="    1.35610254                               "
     z3="    9.50704314                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68580486                               "
     y3="    2.68580486                               "
     z3="    5.42818293                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01084736                               "
     y3="    4.01084736                               "
     z3="    6.80140460                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42775483                               "
     y3="    5.42775483                               "
     z3="    0.00654296                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78974517                               "
     y3="    6.78974517                               "
     z3="    1.35095704                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43516097                               "
     y3="    8.14567036                               "
     z3="    2.70727752                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78233903                               "
     y3="    9.51022248                               "
     z3="    4.07182965                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14567036                               "
     y3="    5.43516097                               "
     z3="    2.70727752                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51022248                               "
     y3="    6.78233903                               "
     z3="    4.07182965                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14789655                               "
     y3="    8.14789656                               "
     z3="   -0.00358483                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50161838                               "
     y3="    9.50161838                               "
     z3="    1.35645620                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42775483                               "
     y3="    0.00654296                               "
     z3="    5.42775483                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78974517                               "
     y3="    1.35095704                               "
     z3="    6.78974517                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43516097                               "
     y3="    2.70727752                               "
     z3="    8.14567036                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78233903                               "
     y3="    4.07182965                               "
     z3="    9.51022248                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14789656                               "
     y3="   -0.00358483                               "
     z3="    8.14789656                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50161838                               "
     y3="    1.35645620                               "
     z3="    9.50161838                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14567036                               "
     y3="    2.70727752                               "
     z3="    5.43516097                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51022248                               "
     y3="    4.07182964                               "
     z3="    6.78233903                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00654296                               "
     y3="    5.42775483                               "
     z3="    5.42775483                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35095704                               "
     y3="    6.78974517                               "
     z3="    6.78974517                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00358483                               "
     y3="    8.14789656                               "
     z3="    8.14789656                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35645620                               "
     y3="    9.50161838                               "
     z3="    9.50161838                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70727752                               "
     y3="    5.43516097                               "
     z3="    8.14567035                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07182965                               "
     y3="    6.78233903                               "
     z3="    9.51022248                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70727752                               "
     y3="    8.14567035                               "
     z3="    5.43516097                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07182965                               "
     y3="    9.51022248                               "
     z3="    6.78233903                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16009997                               "
     y3="    5.16009997                               "
     z3="    5.16009996                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05740002                               "
     y3="    7.05740001                               "
     z3="    7.05740002                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41609541                               "
     y3="    8.20665264                               "
     z3="    8.20665264                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78931707                               "
     y3="    9.53169514                               "
     z3="    9.53169513                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20665264                               "
     y3="    5.41609540                               "
     z3="    8.20665264                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53169514                               "
     y3="    6.78931707                               "
     z3="    9.53169514                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20665264                               "
     y3="    8.20665264                               "
     z3="    5.41609540                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53169514                               "
     y3="    9.53169514                               "
     z3="    6.78931707                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8784416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001903                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0063843                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782582                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9129155                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3206144                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8781155                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003899                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0212137                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782166                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128739                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3239703                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782728                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002960                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000764                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782624                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9129197                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3214038                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878262                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.912920                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.222650                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.321404                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.221380039340E-02  1.221376408571E-02  1.221378081114E-02
 -1.221380186579E-02 -1.221377388897E-02 -1.221378482368E-02
 -8.404526212452E-03 -1.031748988855E-02 -1.031749062383E-02
  3.773840978050E-03  3.868478964759E-03  3.868460570068E-03
 -1.031746302017E-02 -8.404537649549E-03 -1.031747282186E-02
  3.868483960371E-03  3.773822338432E-03  3.868459332115E-03
 -1.031747360222E-02 -1.031744715371E-02 -8.404529820033E-03
  3.868451601592E-03  3.868447556097E-03  3.773854327339E-03
 -4.406913291313E-03  2.131404920063E-03  2.131383738576E-03
  4.406917949752E-03 -2.131391613943E-03 -2.131383301920E-03
 -9.346690694034E-03  1.304769309527E-02  1.304768994157E-02
 -5.933327744952E-03  2.651646956903E-02  2.651647525113E-02
 -2.272767297734E-02  1.019078528797E-03  1.688540516972E-02
 -1.688544626496E-02 -1.019093969018E-03  2.272767916568E-02
 -2.272766053706E-02  1.688542575961E-02  1.019092863124E-03
 -1.688544645146E-02  2.272766761823E-02 -1.019101495807E-03
  2.131429724158E-03 -4.406917340136E-03  2.131410712218E-03
 -2.131425336084E-03  4.406919093910E-03 -2.131410991409E-03
  1.019100149356E-03 -2.272767093868E-02  1.688544196226E-02
 -1.019099900962E-03 -1.688545192028E-02  2.272765320314E-02
  1.304774951316E-02 -9.346697104842E-03  1.304774308084E-02
  2.651639450106E-02 -5.933348480410E-03  2.651643289463E-02
  1.688543677381E-02 -2.272766318021E-02  1.019090154337E-03
  2.272765470373E-02 -1.688545425241E-02 -1.019108465117E-03
  2.131427799290E-03  2.131428248562E-03 -4.406908154785E-03
 -2.131409074340E-03 -2.131430887686E-03  4.406907576311E-03
  1.019112661637E-03  1.688543522162E-02 -2.272764059701E-02
 -1.019097681488E-03  2.272764322238E-02 -1.688541561302E-02
  1.688545268471E-02  1.019105599313E-03 -2.272769597597E-02
  2.272767240100E-02 -1.019102951573E-03 -1.688543992836E-02
  1.304771991998E-02  1.304771876307E-02 -9.346681993484E-03
  2.651646029009E-02  2.651644308901E-02 -5.933413599936E-03
  3.160848831218E-03  3.160855577498E-03 -3.360654322792E-03
 -3.160834914722E-03 -3.160863393325E-03  3.360689214280E-03
  5.043253554141E-03 -8.295647819106E-03  8.455736310837E-03
 -5.043271713918E-03 -8.455739565172E-03  8.295611260228E-03
 -8.295626287576E-03  5.043273734667E-03  8.455749812648E-03
 -8.455739881286E-03 -5.043269962566E-03  8.295592127622E-03
 -3.868447368857E-03 -3.868448856160E-03 -3.773831789566E-03
  1.031744669155E-02  1.031748825296E-02  8.404521400124E-03
  3.160826642650E-03 -3.360679202918E-03  3.160820054785E-03
 -3.160840471152E-03  3.360683415260E-03 -3.160828171441E-03
  5.043261044928E-03  8.455742485860E-03 -8.295604473898E-03
 -5.043231437850E-03  8.295632443400E-03 -8.455791617382E-03
 -3.868472732473E-03 -3.773831018011E-03 -3.868451882882E-03
  1.031748004692E-02  8.404559128679E-03  1.031748281299E-02
 -8.295638080480E-03  8.455771570199E-03  5.043243447853E-03
 -8.455744402026E-03  8.295618016547E-03 -5.043269636801E-03
 -3.360662332897E-03  3.160880922187E-03  3.160847414783E-03
  3.360647285292E-03 -3.160867191737E-03 -3.160860894370E-03
 -3.773848126569E-03 -3.868464833734E-03 -3.868456395333E-03
  8.404502018415E-03  1.031748159939E-02  1.031751681561E-02
  8.455750919873E-03  5.043300111389E-03 -8.295604969349E-03
  8.295619825327E-03 -5.043238006348E-03 -8.455762717642E-03
  8.455757529732E-03 -8.295624075817E-03  5.043240660757E-03
  8.295629770743E-03 -8.455757669670E-03 -5.043221543206E-03
 -1.587591128033E-03 -1.587619615775E-03 -1.587571554452E-03
  1.587451974930E-03  1.587441320728E-03  1.587407934309E-03
  5.933389042937E-03 -2.651647732501E-02 -2.651646648924E-02
  9.346658612632E-03 -1.304769198661E-02 -1.304771160752E-02
 -2.651648905265E-02  5.933432851781E-03 -2.651641503234E-02
 -1.304772799562E-02  9.346670441451E-03 -1.304771794647E-02
 -2.651646863827E-02 -2.651648916145E-02  5.933460328101E-03
 -1.304772333359E-02 -1.304771053186E-02  9.346693121830E-03
  5.735267653063E-08  4.439386358809E-08  5.060810285313E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.254034875744E-07 -6.949550934523E-08 -7.517188254746E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.265164891615E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.115630634406E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.265164891615E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.305005318711E-03 -1.422497237514E-04 -1.422497247141E-04
 -1.422497224085E-04 -2.305005321126E-03 -1.422497235157E-04
 -1.422497292177E-04 -1.422497242271E-04 -2.305005292366E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341566138520E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.305006577523E-03 -1.422496786819E-04 -1.422496796452E-04
 -1.422496773391E-04 -2.305006579938E-03 -1.422496784471E-04
 -1.422496841488E-04 -1.422496791585E-04 -2.305006551178E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341566325057E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="44">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00054867                               "
     y3="   -0.00054867                               "
     z3="   -0.00054867                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35804867                               "
     y3="    1.35804867                               "
     z3="    1.35804867                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00100062                               "
     y3="    2.71582413                               "
     z3="    2.71582413                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36110861                               "
     y3="    4.06962632                               "
     z3="    4.06962632                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71582413                               "
     y3="    0.00100062                               "
     z3="    2.71582413                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06962632                               "
     y3="    1.36110861                               "
     z3="    4.06962632                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71582413                               "
     y3="    2.71582413                               "
     z3="    0.00100062                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06962632                               "
     y3="    4.06962632                               "
     z3="    1.36110861                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42724304                               "
     y3="    0.01103482                               "
     z3="    0.01103482                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79025696                               "
     y3="    1.34646518                               "
     z3="    1.34646518                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42812683                               "
     y3="    2.68587543                               "
     z3="    2.68587543                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80137215                               "
     y3="    4.01099349                               "
     z3="    4.01099349                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14632606                               "
     y3="    0.00140438                               "
     z3="    2.71054851                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50695150                               "
     y3="    1.35609562                               "
     z3="    4.07117394                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14632606                               "
     y3="    2.71054850                               "
     z3="    0.00140438                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50695150                               "
     y3="    4.07117394                               "
     z3="    1.35609562                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01103482                               "
     y3="    5.42724304                               "
     z3="    0.01103482                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34646518                               "
     y3="    6.79025696                               "
     z3="    1.34646518                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00140438                               "
     y3="    8.14632606                               "
     z3="    2.71054850                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35609562                               "
     y3="    9.50695150                               "
     z3="    4.07117394                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68587542                               "
     y3="    5.42812683                               "
     z3="    2.68587542                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01099349                               "
     y3="    6.80137215                               "
     z3="    4.01099349                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71054850                               "
     y3="    8.14632606                               "
     z3="    0.00140438                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07117394                               "
     y3="    9.50695150                               "
     z3="    1.35609562                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01103482                               "
     y3="    0.01103482                               "
     z3="    5.42724304                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34646518                               "
     y3="    1.34646518                               "
     z3="    6.79025696                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00140438                               "
     y3="    2.71054850                               "
     z3="    8.14632606                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35609561                               "
     y3="    4.07117394                               "
     z3="    9.50695150                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71054850                               "
     y3="    0.00140438                               "
     z3="    8.14632606                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07117394                               "
     y3="    1.35609562                               "
     z3="    9.50695150                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68587542                               "
     y3="    2.68587542                               "
     z3="    5.42812683                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01099349                               "
     y3="    4.01099349                               "
     z3="    6.80137214                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42777246                               "
     y3="    5.42777246                               "
     z3="    0.00652641                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78972754                               "
     y3="    6.78972754                               "
     z3="    1.35097359                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43516953                               "
     y3="    8.14563952                               "
     z3="    2.70734225                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78233047                               "
     y3="    9.51015775                               "
     z3="    4.07186048                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14563952                               "
     y3="    5.43516953                               "
     z3="    2.70734225                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51015775                               "
     y3="    6.78233047                               "
     z3="    4.07186048                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14787368                               "
     y3="    8.14787368                               "
     z3="   -0.00360861                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50167587                               "
     y3="    9.50167587                               "
     z3="    1.35649938                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42777246                               "
     y3="    0.00652641                               "
     z3="    5.42777246                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78972754                               "
     y3="    1.35097359                               "
     z3="    6.78972754                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43516953                               "
     y3="    2.70734225                               "
     z3="    8.14563952                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78233047                               "
     y3="    4.07186048                               "
     z3="    9.51015775                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14787368                               "
     y3="   -0.00360861                               "
     z3="    8.14787368                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50167587                               "
     y3="    1.35649938                               "
     z3="    9.50167587                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14563952                               "
     y3="    2.70734225                               "
     z3="    5.43516953                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51015776                               "
     y3="    4.07186048                               "
     z3="    6.78233047                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00652641                               "
     y3="    5.42777246                               "
     z3="    5.42777246                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35097359                               "
     y3="    6.78972754                               "
     z3="    6.78972754                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00360861                               "
     y3="    8.14787368                               "
     z3="    8.14787368                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35649938                               "
     y3="    9.50167587                               "
     z3="    9.50167587                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70734225                               "
     y3="    5.43516953                               "
     z3="    8.14563952                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07186048                               "
     y3="    6.78233047                               "
     z3="    9.51015775                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70734225                               "
     y3="    8.14563952                               "
     z3="    5.43516953                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07186048                               "
     y3="    9.51015775                               "
     z3="    6.78233047                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16008897                               "
     y3="    5.16008897                               "
     z3="    5.16008897                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05741101                               "
     y3="    7.05741101                               "
     z3="    7.05741101                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41612786                               "
     y3="    8.20650650                               "
     z3="    8.20650651                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78937317                               "
     y3="    9.53162457                               "
     z3="    9.53162457                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20650651                               "
     y3="    5.41612786                               "
     z3="    8.20650651                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53162458                               "
     y3="    6.78937317                               "
     z3="    9.53162458                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20650651                               "
     y3="    8.20650651                               "
     z3="    5.41612786                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53162458                               "
     y3="    9.53162458                               "
     z3="    6.78937317                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8786674                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003059                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0102130                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8783869                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9130442                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3206558                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8779887                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006425                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0348078                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9129283                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3261474                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8784278                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004881                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001976                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8783988                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9130561                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3219349                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878399                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.913056                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.222966                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.321935                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.076722027531E-02  1.076722750979E-02  1.076721103799E-02
 -1.076723939703E-02 -1.076719444576E-02 -1.076720739373E-02
 -9.013655331547E-03 -9.369771186335E-03 -9.369789007219E-03
  2.383207507160E-03  2.977400221321E-03  2.977382719788E-03
 -9.369772000976E-03 -9.013735269474E-03 -9.369770499148E-03
  2.977390915019E-03  2.383221105279E-03  2.977394912616E-03
 -9.369761961057E-03 -9.369777294372E-03 -9.013698678825E-03
  2.977387459033E-03  2.977387384741E-03  2.383234174326E-03
 -2.559508241686E-03  9.297251884081E-04  9.297147735526E-04
  2.559542904248E-03 -9.297386379907E-04 -9.297347584089E-04
 -6.942501088227E-03  1.265489449690E-02  1.265488255123E-02
 -5.520779447926E-03  2.452668694419E-02  2.452670867247E-02
 -2.080767465420E-02  5.905177170144E-04  1.626274523903E-02
 -1.626275797599E-02 -5.905140005659E-04  2.080767293172E-02
 -2.080766179778E-02  1.626275414635E-02  5.905236847910E-04
 -1.626276773801E-02  2.080767054885E-02 -5.905090093889E-04
  9.297134684369E-04 -2.559530203828E-03  9.297267807916E-04
 -9.297331190913E-04  2.559522366722E-03 -9.297165847445E-04
  5.905297355948E-04 -2.080767812709E-02  1.626275763150E-02
 -5.904958419585E-04 -1.626275225846E-02  2.080766430806E-02
  1.265493739307E-02 -6.942471081141E-03  1.265489316027E-02
  2.452670687153E-02 -5.520835333633E-03  2.452669891395E-02
  1.626276450474E-02 -2.080766965108E-02  5.905272394212E-04
  2.080765549466E-02 -1.626275812573E-02 -5.904870598623E-04
  9.297302799430E-04  9.297233888787E-04 -2.559526052859E-03
 -9.297030072111E-04 -9.297262518549E-04  2.559511753458E-03
  5.905172544492E-04  1.626276699717E-02 -2.080767113424E-02
 -5.904996688716E-04  2.080764103222E-02 -1.626273964285E-02
  1.626274813658E-02  5.905094913163E-04 -2.080769160437E-02
  2.080766426856E-02 -5.904991625480E-04 -1.626275556911E-02
  1.265493203582E-02  1.265490674154E-02 -6.942441366086E-03
  2.452669897058E-02  2.452667415791E-02 -5.520818581391E-03
  2.857763673064E-03  2.857776072303E-03 -3.543203134674E-03
 -2.857744848428E-03 -2.857771626618E-03  3.543226610821E-03
  6.198529055941E-03 -8.508574297933E-03  8.733096133889E-03
 -6.198521965290E-03 -8.733112229898E-03  8.508600989869E-03
 -8.508598365363E-03  6.198544096726E-03  8.733099640072E-03
 -8.733127382634E-03 -6.198522550022E-03  8.508583866494E-03
 -2.977417782959E-03 -2.977370682957E-03 -2.383224291799E-03
  9.369786013749E-03  9.369757010185E-03  9.013689132756E-03
  2.857776079053E-03 -3.543180560190E-03  2.857734207840E-03
 -2.857754978417E-03  3.543208016789E-03 -2.857771634149E-03
  6.198511289428E-03  8.733124789699E-03 -8.508587705935E-03
 -6.198517173612E-03  8.508574483957E-03 -8.733143908893E-03
 -2.977380138967E-03 -2.383225070827E-03 -2.977379602655E-03
  9.369769355351E-03  9.013673030746E-03  9.369775241159E-03
 -8.508596615875E-03  8.733112731312E-03  6.198520719700E-03
 -8.733125283155E-03  8.508563090018E-03 -6.198508363689E-03
 -3.543176382975E-03  2.857777247124E-03  2.857760584303E-03
  3.543164774791E-03 -2.857756002134E-03 -2.857765795447E-03
 -2.383210132864E-03 -2.977369360428E-03 -2.977390860925E-03
  9.013693072724E-03  9.369783051329E-03  9.369774892188E-03
  8.733144865581E-03  6.198521526958E-03 -8.508574518737E-03
  8.508596401267E-03 -6.198497393960E-03 -8.733124280473E-03
  8.733129240145E-03 -8.508562802261E-03  6.198504288684E-03
  8.508569185341E-03 -8.733134235840E-03 -6.198488363547E-03
 -5.863379018915E-04 -5.862890725933E-04 -5.862987246860E-04
  5.862645102461E-04  5.862725222118E-04  5.862402109383E-04
  5.520829323169E-03 -2.452672656725E-02 -2.452672243673E-02
  6.942488971192E-03 -1.265494984333E-02 -1.265492241172E-02
 -2.452668771981E-02  5.520796545343E-03 -2.452671753277E-02
 -1.265495484323E-02  6.942474458326E-03 -1.265494228559E-02
 -2.452671198181E-02 -2.452671127841E-02  5.520847668806E-03
 -1.265497642095E-02 -1.265495008832E-02  6.942448162134E-03
  6.278314466448E-08  5.123140408998E-08  7.268283660408E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  7.487914057199E-08 -1.153498004736E-07 -9.727720142197E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.245267265672E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.108209426042E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.245267265672E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304539866441E-03 -1.412495911094E-04 -1.412495762909E-04
 -1.412495899181E-04 -2.304539878670E-03 -1.412495794573E-04
 -1.412495773928E-04 -1.412495779745E-04 -2.304539857736E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341497167048E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304544563387E-03 -1.412494420251E-04 -1.412494272070E-04
 -1.412494408339E-04 -2.304544575616E-03 -1.412494303748E-04
 -1.412494283089E-04 -1.412494288920E-04 -2.304544554681E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341497863063E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="45">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00045757                               "
     y3="   -0.00045757                               "
     z3="   -0.00045757                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35795757                               "
     y3="    1.35795757                               "
     z3="    1.35795757                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00093735                               "
     y3="    2.71574703                               "
     z3="    2.71574703                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36113647                               "
     y3="    4.06965497                               "
     z3="    4.06965497                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71574703                               "
     y3="    0.00093736                               "
     z3="    2.71574703                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06965497                               "
     y3="    1.36113647                               "
     z3="    4.06965497                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71574703                               "
     y3="    2.71574703                               "
     z3="    0.00093736                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06965497                               "
     y3="    4.06965497                               "
     z3="    1.36113647                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42721048                               "
     y3="    0.01105052                               "
     z3="    0.01105052                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79028952                               "
     y3="    1.34644947                               "
     z3="    1.34644948                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42805755                               "
     y3="    2.68597318                               "
     z3="    2.68597318                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80132800                               "
     y3="    4.01119140                               "
     z3="    4.01119140                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14615657                               "
     y3="    0.00141221                               "
     z3="    2.71067500                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50682500                               "
     y3="    1.35608779                               "
     z3="    4.07134343                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14615657                               "
     y3="    2.71067500                               "
     z3="    0.00141221                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50682500                               "
     y3="    4.07134343                               "
     z3="    1.35608779                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01105052                               "
     y3="    5.42721048                               "
     z3="    0.01105052                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34644947                               "
     y3="    6.79028952                               "
     z3="    1.34644947                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00141221                               "
     y3="    8.14615657                               "
     z3="    2.71067500                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35608779                               "
     y3="    9.50682500                               "
     z3="    4.07134343                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68597318                               "
     y3="    5.42805755                               "
     z3="    2.68597318                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01119140                               "
     y3="    6.80132799                               "
     z3="    4.01119139                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71067500                               "
     y3="    8.14615657                               "
     z3="    0.00141221                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07134343                               "
     y3="    9.50682500                               "
     z3="    1.35608779                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01105052                               "
     y3="    0.01105053                               "
     z3="    5.42721048                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34644947                               "
     y3="    1.34644947                               "
     z3="    6.79028952                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00141221                               "
     y3="    2.71067500                               "
     z3="    8.14615657                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35608779                               "
     y3="    4.07134343                               "
     z3="    9.50682500                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71067500                               "
     y3="    0.00141221                               "
     z3="    8.14615657                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07134343                               "
     y3="    1.35608779                               "
     z3="    9.50682500                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68597318                               "
     y3="    2.68597318                               "
     z3="    5.42805755                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01119140                               "
     y3="    4.01119140                               "
     z3="    6.80132799                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42779607                               "
     y3="    5.42779607                               "
     z3="    0.00650193                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78970393                               "
     y3="    6.78970393                               "
     z3="    1.35099807                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43519401                               "
     y3="    8.14558874                               "
     z3="    2.70742414                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78230599                               "
     y3="    9.51007586                               "
     z3="    4.07191126                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14558874                               "
     y3="    5.43519401                               "
     z3="    2.70742414                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51007586                               "
     y3="    6.78230600                               "
     z3="    4.07191126                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14784503                               "
     y3="    8.14784503                               "
     z3="   -0.00363647                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50175297                               "
     y3="    9.50175297                               "
     z3="    1.35656264                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42779607                               "
     y3="    0.00650193                               "
     z3="    5.42779607                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78970393                               "
     y3="    1.35099807                               "
     z3="    6.78970393                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43519401                               "
     y3="    2.70742414                               "
     z3="    8.14558874                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78230600                               "
     y3="    4.07191126                               "
     z3="    9.51007586                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14784503                               "
     y3="   -0.00363647                               "
     z3="    8.14784503                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50175297                               "
     y3="    1.35656265                               "
     z3="    9.50175297                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14558874                               "
     y3="    2.70742414                               "
     z3="    5.43519401                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51007587                               "
     y3="    4.07191126                               "
     z3="    6.78230599                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00650193                               "
     y3="    5.42779607                               "
     z3="    5.42779607                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35099807                               "
     y3="    6.78970393                               "
     z3="    6.78970393                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00363647                               "
     y3="    8.14784503                               "
     z3="    8.14784503                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35656264                               "
     y3="    9.50175297                               "
     z3="    9.50175297                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70742414                               "
     y3="    5.43519401                               "
     z3="    8.14558874                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07191126                               "
     y3="    6.78230599                               "
     z3="    9.51007586                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70742414                               "
     y3="    8.14558874                               "
     z3="    5.43519401                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07191126                               "
     y3="    9.51007586                               "
     z3="    6.78230599                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16007749                               "
     y3="    5.16007749                               "
     z3="    5.16007749                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05742249                               "
     y3="    7.05742249                               "
     z3="    7.05742249                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41617201                               "
     y3="    8.20630860                               "
     z3="    8.20630860                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78944245                               "
     y3="    9.53152682                               "
     z3="    9.53152682                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20630861                               "
     y3="    5.41617201                               "
     z3="    8.20630860                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53152682                               "
     y3="    6.78944245                               "
     z3="    9.53152682                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20630860                               "
     y3="    8.20630860                               "
     z3="    5.41617201                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53152682                               "
     y3="    9.53152682                               "
     z3="    6.78944245                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8788931                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0140467                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8785489                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9132062                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3208949                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8777881                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008753                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0478276                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8783271                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9129844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3284022                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8786267                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006659                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002482                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8785713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9132286                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3226358                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878571                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.913229                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.223498                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.322636                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  8.819157984528E-03  8.819118961169E-03  8.819104595349E-03
 -8.819139813102E-03 -8.819151656350E-03 -8.819139996427E-03
 -9.830716769776E-03 -8.084980136346E-03 -8.085007034785E-03
  5.778240925328E-04  1.792713744051E-03  1.792726380392E-03
 -8.084982018665E-03 -9.830712641133E-03 -8.085004185931E-03
  1.792722060359E-03  5.778033455399E-04  1.792722098889E-03
 -8.085007041809E-03 -8.084987789689E-03 -9.830710358648E-03
  1.792705679383E-03  1.792714874862E-03  5.778392387318E-04
 -1.922490380802E-04 -6.356662762890E-04 -6.356472864807E-04
  1.922451431008E-04  6.356631742883E-04  6.356645701408E-04
 -3.855351639837E-03  1.212998982690E-02  1.212996727577E-02
 -4.874606898954E-03  2.186928149534E-02  2.186929615987E-02
 -1.866278126974E-02 -1.063459637318E-04  1.543031969028E-02
 -1.543028828085E-02  1.063648805508E-04  1.866279411075E-02
 -1.866278731854E-02  1.543031706414E-02 -1.063472822643E-04
 -1.543030557391E-02  1.866279258685E-02  1.063714473232E-04
 -6.356519458657E-04 -1.922357867228E-04 -6.356533437187E-04
  6.356321961625E-04  1.922452420763E-04  6.356363878931E-04
 -1.063361228907E-04 -1.866280239285E-02  1.543031259067E-02
  1.063525230831E-04 -1.543031712949E-02  1.866279069163E-02
  1.212998936895E-02 -3.855367860255E-03  1.212999303775E-02
  2.186924702292E-02 -4.874607989816E-03  2.186925514588E-02
  1.543033077451E-02 -1.866278135698E-02 -1.063637636890E-04
  1.866278848867E-02 -1.543029269114E-02  1.063240264789E-04
 -6.356620949225E-04 -6.356711479338E-04 -1.922557232664E-04
  6.356317838239E-04  6.356328636377E-04  1.922546071114E-04
 -1.063582209353E-04  1.543028138300E-02 -1.866279633116E-02
  1.063273828682E-04  1.866277351268E-02 -1.543032449707E-02
  1.543030258952E-02 -1.063649581415E-04 -1.866279325852E-02
  1.866280045496E-02  1.063527484929E-04 -1.543032856888E-02
  1.212997230724E-02  1.213002258172E-02 -3.855366566519E-03
  2.186926958290E-02  2.186924199753E-02 -4.874599816389E-03
  2.428327739641E-03  2.428325250014E-03 -3.540613301098E-03
 -2.428334537339E-03 -2.428325723528E-03  3.540629028946E-03
  6.806126357085E-03 -8.903167021129E-03  8.551414322132E-03
 -6.806123150774E-03 -8.551409995344E-03  8.903155921276E-03
 -8.903157853240E-03  6.806098671760E-03  8.551399273503E-03
 -8.551415376181E-03 -6.806102825073E-03  8.903172909539E-03
 -1.792702814818E-03 -1.792730342462E-03 -5.778424288946E-04
  8.084982064075E-03  8.085016963723E-03  9.830726563076E-03
  2.428323707881E-03 -3.540610104765E-03  2.428328410254E-03
 -2.428318507298E-03  3.540607569067E-03 -2.428333173440E-03
  6.806095281529E-03  8.551422959992E-03 -8.903173765999E-03
 -6.806075541515E-03  8.903172631953E-03 -8.551438229011E-03
 -1.792733138382E-03 -5.778191001850E-04 -1.792713968715E-03
  8.084992930206E-03  9.830723594841E-03  8.084997740218E-03
 -8.903176563389E-03  8.551438402828E-03  6.806125800255E-03
 -8.551438222348E-03  8.903168401888E-03 -6.806108047643E-03
 -3.540624934935E-03  2.428333487214E-03  2.428336640016E-03
  3.540642840477E-03 -2.428323136350E-03 -2.428341027710E-03
 -5.778146724887E-04 -1.792685152479E-03 -1.792673387270E-03
  9.830695058971E-03  8.084988671628E-03  8.084991230796E-03
  8.551432491180E-03  6.806112479650E-03 -8.903165313711E-03
  8.903146762061E-03 -6.806090097464E-03 -8.551433507457E-03
  8.551425771486E-03 -8.903183524747E-03  6.806097233317E-03
  8.903167192174E-03 -8.551415541437E-03 -6.806098659546E-03
  7.302834465150E-04  7.302597554810E-04  7.302695587929E-04
 -7.302805045267E-04 -7.303063856102E-04 -7.302808065259E-04
  4.874624538948E-03 -2.186932475493E-02 -2.186930098523E-02
  3.855397820670E-03 -1.212993703048E-02 -1.212999467880E-02
 -2.186929536009E-02  4.874634999912E-03 -2.186930877101E-02
 -1.212996852108E-02  3.855380179858E-03 -1.212998249022E-02
 -2.186927959403E-02 -2.186928462679E-02  4.874636524679E-03
 -1.212996899670E-02 -1.212999861427E-02  3.855379626924E-03
  4.236739552018E-08  2.161649982562E-08  5.434327734155E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  7.346879663197E-08  1.616522639449E-08 -5.337413183930E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.218693247549E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.991858734993E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.218693247549E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304315981774E-03 -1.403493408133E-04 -1.403493398674E-04
 -1.403493384999E-04 -2.304315991105E-03 -1.403493368635E-04
 -1.403493357389E-04 -1.403493347775E-04 -2.304315970039E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341463990510E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304325872463E-03 -1.403490376246E-04 -1.403490366780E-04
 -1.403490353112E-04 -2.304325881793E-03 -1.403490336762E-04
 -1.403490325496E-04 -1.403490315902E-04 -2.304325860725E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341465456157E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="46">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00034923                               "
     y3="   -0.00034923                               "
     z3="   -0.00034923                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35784923                               "
     y3="    1.35784923                               "
     z3="    1.35784923                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00085105                               "
     y3="    2.71565348                               "
     z3="    2.71565348                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36116326                               "
     y3="    4.06968610                               "
     z3="    4.06968611                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71565348                               "
     y3="    0.00085105                               "
     z3="    2.71565348                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06968611                               "
     y3="    1.36116327                               "
     z3="    4.06968610                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71565348                               "
     y3="    2.71565348                               "
     z3="    0.00085105                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06968611                               "
     y3="    4.06968611                               "
     z3="    1.36116326                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42718061                               "
     y3="    0.01106276                               "
     z3="    0.01106276                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79031939                               "
     y3="    1.34643724                               "
     z3="    1.34643724                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42798368                               "
     y3="    2.68609740                               "
     z3="    2.68609740                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80127370                               "
     y3="    4.01143485                               "
     z3="    4.01143485                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14594828                               "
     y3="    0.00141894                               "
     z3="    2.71083496                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50666505                               "
     y3="    1.35608106                               "
     z3="    4.07155172                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14594828                               "
     y3="    2.71083495                               "
     z3="    0.00141894                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50666504                               "
     y3="    4.07155173                               "
     z3="    1.35608106                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01106276                               "
     y3="    5.42718061                               "
     z3="    0.01106276                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34643724                               "
     y3="    6.79031939                               "
     z3="    1.34643724                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00141894                               "
     y3="    8.14594827                               "
     z3="    2.71083495                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35608106                               "
     y3="    9.50666505                               "
     z3="    4.07155172                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68609740                               "
     y3="    5.42798368                               "
     z3="    2.68609740                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01143485                               "
     y3="    6.80127369                               "
     z3="    4.01143485                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71083496                               "
     y3="    8.14594828                               "
     z3="    0.00141894                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07155172                               "
     y3="    9.50666505                               "
     z3="    1.35608106                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01106276                               "
     y3="    0.01106276                               "
     z3="    5.42718061                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34643724                               "
     y3="    1.34643724                               "
     z3="    6.79031939                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00141894                               "
     y3="    2.71083495                               "
     z3="    8.14594827                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35608106                               "
     y3="    4.07155172                               "
     z3="    9.50666504                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71083495                               "
     y3="    0.00141894                               "
     z3="    8.14594827                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07155172                               "
     y3="    1.35608106                               "
     z3="    9.50666505                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68609740                               "
     y3="    2.68609740                               "
     z3="    5.42798368                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01143485                               "
     y3="    4.01143485                               "
     z3="    6.80127369                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42782457                               "
     y3="    5.42782457                               "
     z3="    0.00646931                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78967543                               "
     y3="    6.78967543                               "
     z3="    1.35103069                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43523637                               "
     y3="    8.14551644                               "
     z3="    2.70752339                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78226363                               "
     y3="    9.50997661                               "
     z3="    4.07198356                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14551644                               "
     y3="    5.43523637                               "
     z3="    2.70752339                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50997661                               "
     y3="    6.78226363                               "
     z3="    4.07198356                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14781389                               "
     y3="    8.14781389                               "
     z3="   -0.00366326                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50184652                               "
     y3="    9.50184652                               "
     z3="    1.35664895                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42782457                               "
     y3="    0.00646931                               "
     z3="    5.42782457                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78967543                               "
     y3="    1.35103069                               "
     z3="    6.78967543                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43523637                               "
     y3="    2.70752339                               "
     z3="    8.14551644                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78226363                               "
     y3="    4.07198356                               "
     z3="    9.50997661                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14781390                               "
     y3="   -0.00366326                               "
     z3="    8.14781390                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50184652                               "
     y3="    1.35664895                               "
     z3="    9.50184652                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14551644                               "
     y3="    2.70752339                               "
     z3="    5.43523637                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50997661                               "
     y3="    4.07198356                               "
     z3="    6.78226363                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00646931                               "
     y3="    5.42782457                               "
     z3="    5.42782457                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35103069                               "
     y3="    6.78967543                               "
     z3="    6.78967543                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00366326                               "
     y3="    8.14781389                               "
     z3="    8.14781389                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35664895                               "
     y3="    9.50184652                               "
     z3="    9.50184652                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70752339                               "
     y3="    5.43523637                               "
     z3="    8.14551644                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07198356                               "
     y3="    6.78226363                               "
     z3="    9.50997661                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70752339                               "
     y3="    8.14551644                               "
     z3="    5.43523637                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07198356                               "
     y3="    9.50997661                               "
     z3="    6.78226363                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16006934                               "
     y3="    5.16006934                               "
     z3="    5.16006934                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05743064                               "
     y3="    7.05743064                               "
     z3="    7.05743064                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41622631                               "
     y3="    8.20606515                               "
     z3="    8.20606515                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78951632                               "
     y3="    9.53140260                               "
     z3="    9.53140260                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20606515                               "
     y3="    5.41622631                               "
     z3="    8.20606515                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53140260                               "
     y3="    6.78951632                               "
     z3="    9.53140260                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20606515                               "
     y3="    8.20606515                               "
     z3="    5.41622631                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53140260                               "
     y3="    9.53140260                               "
     z3="    6.78951632                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8790919                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005055                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0176679                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8787273                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9133846                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3213060                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8775026                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010911                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0602816                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8783701                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9130275                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3307223                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8788522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008315                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003024                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8787631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9134205                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3234797                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878763                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.913420                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.224276                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.323480                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  6.488162808055E-03  6.488187336571E-03  6.488185394517E-03
 -6.488200953225E-03 -6.488172737348E-03 -6.488176959833E-03
 -1.078481708462E-02 -6.551283059949E-03 -6.551283893595E-03
 -1.477626036028E-03  3.969700640988E-04  3.969435627705E-04
 -6.551270634845E-03 -1.078481972765E-02 -6.551259748171E-03
  3.969329233129E-04 -1.477642928681E-03  3.969243513660E-04
 -6.551271383433E-03 -6.551250168011E-03 -1.078480052158E-02
  3.969035247866E-04  3.969086960226E-04 -1.477628473376E-03
  2.471070019691E-03 -2.411336436648E-03 -2.411327337830E-03
 -2.471036525690E-03  2.411307675594E-03  2.411346685228E-03
 -3.915546281812E-04  1.156174708583E-02  1.156176334632E-02
 -4.002904108076E-03  1.869473074340E-02  1.869475228381E-02
 -1.574912492018E-02 -7.443151312608E-04  1.441137171805E-02
 -1.441138790473E-02  7.442967150877E-04  1.574907999550E-02
 -1.574910497625E-02  1.441141025931E-02 -7.443071115430E-04
 -1.441137913512E-02  1.574907917011E-02  7.442788008783E-04
 -2.411360404754E-03  2.471037149606E-03 -2.411319662840E-03
  2.411336078936E-03 -2.471073262073E-03  2.411352186228E-03
 -7.442832610555E-04 -1.574908621254E-02  1.441139202262E-02
  7.442972175486E-04 -1.441139340869E-02  1.574907286376E-02
  1.156174605199E-02 -3.915100877981E-04  1.156174639551E-02
  1.869476620852E-02 -4.002911283531E-03  1.869473341779E-02
  1.441137771816E-02 -1.574909944121E-02 -7.443007310555E-04
  1.574907399425E-02 -1.441139182667E-02  7.442996929986E-04
 -2.411343155038E-03 -2.411331370595E-03  2.471080815942E-03
  2.411349835337E-03  2.411340596355E-03 -2.471079030606E-03
 -7.442937301857E-04  1.441141081289E-02 -1.574908014614E-02
  7.442947561498E-04  1.574909304789E-02 -1.441138569731E-02
  1.441139365704E-02 -7.442899444498E-04 -1.574910937227E-02
  1.574909767727E-02  7.443064679897E-04 -1.441138462480E-02
  1.156174487753E-02  1.156172642190E-02 -3.914917439376E-04
  1.869477847731E-02  1.869479426187E-02 -4.002950229950E-03
  1.898739131370E-03  1.898731177301E-03 -3.320018563196E-03
 -1.898728728519E-03 -1.898713825260E-03  3.320020415549E-03
  7.602612780684E-03 -9.709320071676E-03  8.458721150913E-03
 -7.602555962340E-03 -8.458703643123E-03  9.709310884433E-03
 -9.709305334109E-03  7.602617756898E-03  8.458711083320E-03
 -8.458721475616E-03 -7.602605656648E-03  9.709307389978E-03
 -3.969125222155E-04 -3.969539749434E-04  1.477629554730E-03
  6.551275017936E-03  6.551297614753E-03  1.078481920089E-02
  1.898729705485E-03 -3.320032154650E-03  1.898723107475E-03
 -1.898703638294E-03  3.320012474627E-03 -1.898723693870E-03
  7.602605909034E-03  8.458720700818E-03 -9.709299545086E-03
 -7.602561855132E-03  9.709303320136E-03 -8.458696028041E-03
 -3.969528459920E-04  1.477638015464E-03 -3.969378543572E-04
  6.551288157436E-03  1.078480034247E-02  6.551294150884E-03
 -9.709333268129E-03  8.458722019106E-03  7.602594184021E-03
 -8.458682086646E-03  9.709328808476E-03 -7.602568374537E-03
 -3.320036408555E-03  1.898715151655E-03  1.898723706684E-03
  3.320035200756E-03 -1.898722925764E-03 -1.898737419148E-03
  1.477623377194E-03 -3.969298153082E-04 -3.969176286412E-04
  1.078480322483E-02  6.551276308869E-03  6.551279706516E-03
  8.458716575491E-03  7.602584338743E-03 -9.709286086289E-03
  9.709298770586E-03 -7.602581919030E-03 -8.458723874277E-03
  8.458731582320E-03 -9.709297406920E-03  7.602624019777E-03
  9.709308604446E-03 -8.458738188419E-03 -7.602591663333E-03
  2.253971913981E-03  2.254008686967E-03  2.254012147963E-03
 -2.254016834849E-03 -2.254113903632E-03 -2.254043474044E-03
  4.002904310172E-03 -1.869476484231E-02 -1.869476844250E-02
  3.915183543995E-04 -1.156177756530E-02 -1.156177521603E-02
 -1.869480327397E-02  4.002959661826E-03 -1.869478571190E-02
 -1.156175892308E-02  3.915166239553E-04 -1.156175737507E-02
 -1.869479076746E-02 -1.869480228555E-02  4.002913541792E-03
 -1.156173801055E-02 -1.156175183045E-02  3.915085650040E-04
  4.042007109474E-08  3.808712891708E-08  6.471211831319E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.191480273687E-08 -9.944237558963E-08  6.482020528565E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.186948032740E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.899589701173E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.186948032740E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304696866465E-03 -1.392383930592E-04 -1.392383968935E-04
 -1.392383907342E-04 -2.304696873545E-03 -1.392384041302E-04
 -1.392383968711E-04 -1.392384041504E-04 -2.304696855697E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341520431668E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304713236441E-03 -1.392378826714E-04 -1.392378865057E-04
 -1.392378803463E-04 -2.304713243520E-03 -1.392378937464E-04
 -1.392378864833E-04 -1.392378937667E-04 -2.304713225672E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341522857445E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="47">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00023030                               "
     y3="   -0.00023029                               "
     z3="   -0.00023029                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35773029                               "
     y3="    1.35773029                               "
     z3="    1.35773029                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00073774                               "
     y3="    2.71554765                               "
     z3="    2.71554765                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36118250                               "
     y3="    4.06971544                               "
     z3="    4.06971544                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71554765                               "
     y3="    0.00073774                               "
     z3="    2.71554764                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06971544                               "
     y3="    1.36118250                               "
     z3="    4.06971544                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71554764                               "
     y3="    2.71554765                               "
     z3="    0.00073774                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06971544                               "
     y3="    4.06971544                               "
     z3="    1.36118250                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42716189                               "
     y3="    0.01106581                               "
     z3="    0.01106581                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79033812                               "
     y3="    1.34643419                               "
     z3="    1.34643419                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42791591                               "
     y3="    2.68624740                               "
     z3="    2.68624740                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80121160                               "
     y3="    4.01171572                               "
     z3="    4.01171572                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14570878                               "
     y3="    0.00142253                               "
     z3="    2.71102652                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50647348                               "
     y3="    1.35607747                               "
     z3="    4.07179122                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14570878                               "
     y3="    2.71102652                               "
     z3="    0.00142253                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50647348                               "
     y3="    4.07179122                               "
     z3="    1.35607747                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01106581                               "
     y3="    5.42716188                               "
     z3="    0.01106581                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34643419                               "
     y3="    6.79033812                               "
     z3="    1.34643419                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00142253                               "
     y3="    8.14570878                               "
     z3="    2.71102652                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35607747                               "
     y3="    9.50647348                               "
     z3="    4.07179122                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68624740                               "
     y3="    5.42791591                               "
     z3="    2.68624740                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01171572                               "
     y3="    6.80121160                               "
     z3="    4.01171571                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71102652                               "
     y3="    8.14570878                               "
     z3="    0.00142253                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07179122                               "
     y3="    9.50647348                               "
     z3="    1.35607747                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01106581                               "
     y3="    0.01106581                               "
     z3="    5.42716188                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34643419                               "
     y3="    1.34643419                               "
     z3="    6.79033812                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00142253                               "
     y3="    2.71102652                               "
     z3="    8.14570878                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35607747                               "
     y3="    4.07179122                               "
     z3="    9.50647348                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71102652                               "
     y3="    0.00142253                               "
     z3="    8.14570878                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07179122                               "
     y3="    1.35607747                               "
     z3="    9.50647348                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68624740                               "
     y3="    2.68624740                               "
     z3="    5.42791591                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01171572                               "
     y3="    4.01171572                               "
     z3="    6.80121160                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42785650                               "
     y3="    5.42785650                               "
     z3="    0.00642899                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78964350                               "
     y3="    6.78964350                               "
     z3="    1.35107101                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43529962                               "
     y3="    8.14541929                               "
     z3="    2.70764066                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78220038                               "
     y3="    9.50985934                               "
     z3="    4.07208071                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14541929                               "
     y3="    5.43529962                               "
     z3="    2.70764066                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50985934                               "
     y3="    6.78220038                               "
     z3="    4.07208071                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14778456                               "
     y3="    8.14778456                               "
     z3="   -0.00368250                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50195235                               "
     y3="    9.50195236                               "
     z3="    1.35676226                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42785650                               "
     y3="    0.00642899                               "
     z3="    5.42785650                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78964350                               "
     y3="    1.35107101                               "
     z3="    6.78964350                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43529962                               "
     y3="    2.70764066                               "
     z3="    8.14541929                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78220039                               "
     y3="    4.07208071                               "
     z3="    9.50985934                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14778456                               "
     y3="   -0.00368250                               "
     z3="    8.14778456                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50195235                               "
     y3="    1.35676226                               "
     z3="    9.50195235                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14541929                               "
     y3="    2.70764066                               "
     z3="    5.43529962                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50985934                               "
     y3="    4.07208071                               "
     z3="    6.78220038                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00642899                               "
     y3="    5.42785650                               "
     z3="    5.42785650                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35107101                               "
     y3="    6.78964350                               "
     z3="    6.78964350                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00368250                               "
     y3="    8.14778456                               "
     z3="    8.14778456                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35676226                               "
     y3="    9.50195236                               "
     z3="    9.50195236                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70764066                               "
     y3="    5.43529962                               "
     z3="    8.14541929                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07208071                               "
     y3="    6.78220038                               "
     z3="    9.50985934                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70764066                               "
     y3="    8.14541929                               "
     z3="    5.43529962                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07208071                               "
     y3="    9.50985934                               "
     z3="    6.78220038                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16006945                               "
     y3="    5.16006945                               "
     z3="    5.16006945                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05743053                               "
     y3="    7.05743053                               "
     z3="    7.05743053                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41628840                               "
     y3="    8.20578428                               "
     z3="    8.20578428                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78958409                               "
     y3="    9.53125260                               "
     z3="    9.53125260                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20578429                               "
     y3="    5.41628840                               "
     z3="    8.20578428                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53125260                               "
     y3="    6.78958409                               "
     z3="    9.53125260                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20578428                               "
     y3="    8.20578428                               "
     z3="    5.41628840                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53125260                               "
     y3="    9.53125260                               "
     z3="    6.78958409                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8792446                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005814                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0210742                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8789086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9135659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3218584                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8771353                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012835                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0720274                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8783911                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9130485                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3330424                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8790890                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009807                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003420                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8789600                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9136174                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3244268                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.878960                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.913617                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.225361                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.324427                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  3.910498084385E-03  3.910578842450E-03  3.910570022199E-03
 -3.910561440289E-03 -3.910548771491E-03 -3.910553391890E-03
 -1.179357090724E-02 -4.869670072919E-03 -4.869658842689E-03
 -3.590495266774E-03 -1.112163448275E-03 -1.112184847627E-03
 -4.869661802922E-03 -1.179356976285E-02 -4.869644488819E-03
 -1.112183111849E-03 -3.590483804760E-03 -1.112180945937E-03
 -4.869659669889E-03 -4.869664685821E-03 -1.179357233317E-02
 -1.112211001829E-03 -1.112198280670E-03 -3.590469416091E-03
  5.155555084577E-03 -4.228109119964E-03 -4.228098515740E-03
 -5.155563745529E-03  4.228109589111E-03  4.228094927083E-03
  3.036180287186E-03  1.085029230123E-02  1.085031333474E-02
 -2.935941147059E-03  1.518496579749E-02  1.518493553327E-02
 -1.270869916180E-02 -1.557097180813E-03  1.341601189953E-02
 -1.341600212929E-02  1.557122831662E-03  1.270871145290E-02
 -1.270869074110E-02  1.341598599238E-02 -1.557102570341E-03
 -1.341599094117E-02  1.270873311083E-02  1.557137514969E-03
 -4.228083750304E-03  5.155559002599E-03 -4.228099615683E-03
  4.228123389839E-03 -5.155560655569E-03  4.228098068356E-03
 -1.557133924863E-03 -1.270873845494E-02  1.341598721324E-02
  1.557118205378E-03 -1.341597912328E-02  1.270873436628E-02
  1.085026048925E-02  3.036195278570E-03  1.085025920585E-02
  1.518497490147E-02 -2.935917930302E-03  1.518494484655E-02
  1.341600181335E-02 -1.270871290096E-02 -1.557116131068E-03
  1.270873021876E-02 -1.341599237933E-02  1.557094775065E-03
 -4.228131221789E-03 -4.228139858263E-03  5.155553730738E-03
  4.228131486619E-03  4.228133559179E-03 -5.155570789149E-03
 -1.557104094867E-03  1.341597743149E-02 -1.270872361183E-02
  1.557106552165E-03  1.270872675045E-02 -1.341598861478E-02
  1.341599429146E-02 -1.557139098262E-03 -1.270873256976E-02
  1.270872869357E-02  1.557132474770E-03 -1.341599261728E-02
  1.085027224090E-02  1.085026151373E-02  3.036216234122E-03
  1.518491658911E-02  1.518494220302E-02 -2.935917238597E-03
  1.293866426558E-03  1.293878584613E-03 -2.840519291253E-03
 -1.293861606505E-03 -1.293881808792E-03  2.840500578023E-03
  7.927801408514E-03 -9.912471634651E-03  8.322754899413E-03
 -7.927832753230E-03 -8.322772117186E-03  9.912465817574E-03
 -9.912459917710E-03  7.927802647916E-03  8.322741915684E-03
 -8.322743790290E-03 -7.927822017793E-03  9.912479592474E-03
  1.112178649186E-03  1.112167596945E-03  3.590487077098E-03
  4.869675349825E-03  4.869661438333E-03  1.179357115372E-02
  1.293842433614E-03 -2.840493321139E-03  1.293862288689E-03
 -1.293850919849E-03  2.840481359081E-03 -1.293852291853E-03
  7.927815753388E-03  8.322728409329E-03 -9.912479970019E-03
 -7.927816240863E-03  9.912471620256E-03 -8.322751872510E-03
  1.112163331374E-03  3.590503506192E-03  1.112162712035E-03
  4.869662122161E-03  1.179357908521E-02  4.869681492696E-03
 -9.912477795769E-03  8.322731599031E-03  7.927808922906E-03
 -8.322793059661E-03  9.912492949527E-03 -7.927809634991E-03
 -2.840505872782E-03  1.293864604346E-03  1.293845828910E-03
  2.840512089077E-03 -1.293879134898E-03 -1.293864886859E-03
  3.590467296001E-03  1.112188229686E-03  1.112188728410E-03
  1.179364140193E-02  4.869646915058E-03  4.869648965698E-03
  8.322754321236E-03  7.927841967293E-03 -9.912458639935E-03
  9.912466464858E-03 -7.927819224177E-03 -8.322761095476E-03
  8.322757271016E-03 -9.912463288927E-03  7.927825929789E-03
  9.912471608874E-03 -8.322759042370E-03 -7.927837028753E-03
  3.860075361692E-03  3.860096767504E-03  3.860011301621E-03
 -3.860155455050E-03 -3.860034758777E-03 -3.860084161300E-03
  2.935986101268E-03 -1.518497797326E-02 -1.518496917911E-02
 -3.036224768749E-03 -1.085029146471E-02 -1.085027358061E-02
 -1.518493717479E-02  2.935888449240E-03 -1.518496492645E-02
 -1.085028508978E-02 -3.036190848535E-03 -1.085029214066E-02
 -1.518494823702E-02 -1.518493653398E-02  2.935923905613E-03
 -1.085025904894E-02 -1.085026520152E-02 -3.036198828004E-03
  5.622655923717E-08  5.250067227406E-08  7.392232045289E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.984441813936E-08  5.101001327575E-08 -2.591067161838E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.151849779733E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.816914709555E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.151849779733E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304334822506E-03 -1.380001237814E-04 -1.380001307416E-04
 -1.380001239224E-04 -2.304334827390E-03 -1.380001263642E-04
 -1.380001319212E-04 -1.380001254554E-04 -2.304334807556E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341466782037E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304358322290E-03 -1.379993681840E-04 -1.379993751446E-04
 -1.379993683250E-04 -2.304358327174E-03 -1.379993707708E-04
 -1.379993763242E-04 -1.379993698621E-04 -2.304358307336E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341470264341E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="48">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00010901                               "
     y3="   -0.00010901                               "
     z3="   -0.00010901                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35760901                               "
     y3="    1.35760901                               "
     z3="    1.35760901                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00059282                               "
     y3="    2.71543466                               "
     z3="    2.71543466                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36118674                               "
     y3="    4.06973779                               "
     z3="    4.06973779                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71543466                               "
     y3="    0.00059282                               "
     z3="    2.71543466                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06973779                               "
     y3="    1.36118674                               "
     z3="    4.06973779                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71543466                               "
     y3="    2.71543466                               "
     z3="    0.00059282                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06973780                               "
     y3="    4.06973779                               "
     z3="    1.36118674                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42716381                               "
     y3="    0.01105315                               "
     z3="    0.01105315                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79033619                               "
     y3="    1.34644685                               "
     z3="    1.34644685                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42786597                               "
     y3="    2.68642190                               "
     z3="    2.68642190                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80114503                               "
     y3="    4.01202379                               "
     z3="    4.01202379                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14544696                               "
     y3="    0.00142010                               "
     z3="    2.71124778                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50625222                               "
     y3="    1.35607990                               "
     z3="    4.07205304                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14544696                               "
     y3="    2.71124778                               "
     z3="    0.00142010                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50625222                               "
     y3="    4.07205305                               "
     z3="    1.35607990                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01105315                               "
     y3="    5.42716381                               "
     z3="    0.01105315                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34644685                               "
     y3="    6.79033619                               "
     z3="    1.34644685                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00142010                               "
     y3="    8.14544695                               "
     z3="    2.71124778                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35607990                               "
     y3="    9.50625222                               "
     z3="    4.07205304                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68642190                               "
     y3="    5.42786596                               "
     z3="    2.68642190                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01202379                               "
     y3="    6.80114503                               "
     z3="    4.01202379                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71124778                               "
     y3="    8.14544696                               "
     z3="    0.00142010                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07205304                               "
     y3="    9.50625222                               "
     z3="    1.35607990                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01105315                               "
     y3="    0.01105315                               "
     z3="    5.42716381                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34644685                               "
     y3="    1.34644685                               "
     z3="    6.79033619                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00142010                               "
     y3="    2.71124778                               "
     z3="    8.14544695                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35607990                               "
     y3="    4.07205304                               "
     z3="    9.50625222                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71124778                               "
     y3="    0.00142010                               "
     z3="    8.14544695                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07205304                               "
     y3="    1.35607990                               "
     z3="    9.50625222                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68642190                               "
     y3="    2.68642190                               "
     z3="    5.42786596                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01202379                               "
     y3="    4.01202379                               "
     z3="    6.80114502                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42788994                               "
     y3="    5.42788994                               "
     z3="    0.00638236                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78961006                               "
     y3="    6.78961006                               "
     z3="    1.35111764                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43538541                               "
     y3="    8.14529576                               "
     z3="    2.70777651                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78211459                               "
     y3="    9.50972349                               "
     z3="    4.07220424                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14529576                               "
     y3="    5.43538541                               "
     z3="    2.70777651                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50972349                               "
     y3="    6.78211459                               "
     z3="    4.07220424                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14776221                               "
     y3="    8.14776221                               "
     z3="   -0.00368674                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50206534                               "
     y3="    9.50206534                               "
     z3="    1.35690718                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42788994                               "
     y3="    0.00638236                               "
     z3="    5.42788994                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78961006                               "
     y3="    1.35111764                               "
     z3="    6.78961006                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43538541                               "
     y3="    2.70777651                               "
     z3="    8.14529576                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78211460                               "
     y3="    4.07220424                               "
     z3="    9.50972349                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14776221                               "
     y3="   -0.00368674                               "
     z3="    8.14776221                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50206534                               "
     y3="    1.35690718                               "
     z3="    9.50206534                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14529576                               "
     y3="    2.70777651                               "
     z3="    5.43538541                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50972350                               "
     y3="    4.07220424                               "
     z3="    6.78211459                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00638236                               "
     y3="    5.42788994                               "
     z3="    5.42788994                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35111764                               "
     y3="    6.78961006                               "
     z3="    6.78961006                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00368673                               "
     y3="    8.14776221                               "
     z3="    8.14776221                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35690718                               "
     y3="    9.50206534                               "
     z3="    9.50206534                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70777651                               "
     y3="    5.43538541                               "
     z3="    8.14529576                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07220424                               "
     y3="    6.78211459                               "
     z3="    9.50972349                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70777651                               "
     y3="    8.14529576                               "
     z3="    5.43538541                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07220424                               "
     y3="    9.50972349                               "
     z3="    6.78211459                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16008360                               "
     y3="    5.16008361                               "
     z3="    5.16008360                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05741638                               "
     y3="    7.05741637                               "
     z3="    7.05741638                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41635498                               "
     y3="    8.20547620                               "
     z3="    8.20547620                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78963404                               "
     y3="    9.53107810                               "
     z3="    9.53107810                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20547621                               "
     y3="    5.41635498                               "
     z3="    8.20547621                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53107810                               "
     y3="    6.78963404                               "
     z3="    9.53107810                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20547621                               "
     y3="    8.20547621                               "
     z3="    5.41635498                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53107810                               "
     y3="    9.53107810                               "
     z3="    6.78963404                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8793396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006355                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0241339                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8790848                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9137422                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3225175                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8767130                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014436                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0826424                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8783924                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9130497                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3352585                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8793255                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003654                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8791531                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9138104                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3254261                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8791532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000144                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001769                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8791532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9138105                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3254195                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.879153                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.913810                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.226899                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.325420                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  1.137085666997E-03  1.137006298572E-03  1.137010714827E-03
 -1.137013381047E-03 -1.137039955611E-03 -1.137048710415E-03
 -1.283736090661E-02 -3.069486396078E-03 -3.069461545238E-03
 -5.558553421407E-03 -2.670413800026E-03 -2.670399486985E-03
 -3.069509876547E-03 -1.283735431829E-02 -3.069486516672E-03
 -2.670422032255E-03 -5.558582837920E-03 -2.670417891445E-03
 -3.069486210529E-03 -3.069511699824E-03 -1.283732470061E-02
 -2.670387907068E-03 -2.670403535606E-03 -5.558592753389E-03
  7.599584958722E-03 -5.949641926014E-03 -5.949614014695E-03
 -7.599612369994E-03  5.949594273683E-03  5.949579128744E-03
  6.004327897023E-03  9.948966290934E-03  9.948965422099E-03
 -1.845771407915E-03  1.059671636124E-02  1.059671279131E-02
 -1.020106813386E-02 -2.479285281904E-03  1.201367020614E-02
 -1.201365002500E-02  2.479280946253E-03  1.020110328639E-02
 -1.020106403196E-02  1.201365542074E-02 -2.479294968078E-03
 -1.201363261586E-02  1.020109891822E-02  2.479292776805E-03
 -5.949624588403E-03  7.599618185277E-03 -5.949629157348E-03
  5.949587910727E-03 -7.599611238967E-03  5.949588724349E-03
 -2.479288419606E-03 -1.020108675935E-02  1.201364394535E-02
  2.479298783568E-03 -1.201365111161E-02  1.020108156817E-02
  9.948924047439E-03  6.004325993752E-03  9.948925962284E-03
  1.059672799794E-02 -1.845744336892E-03  1.059677204255E-02
  1.201366108218E-02 -1.020109159318E-02 -2.479295246019E-03
  1.020111589105E-02 -1.201364340939E-02  2.479292176807E-03
 -5.949603833713E-03 -5.949575391141E-03  7.599619216384E-03
  5.949571117399E-03  5.949566064857E-03 -7.599603999780E-03
 -2.479281309717E-03  1.201364442762E-02 -1.020110240331E-02
  2.479282781379E-03  1.020107196219E-02 -1.201367039482E-02
  1.201363914054E-02 -2.479298015128E-03 -1.020109948787E-02
  1.020109802994E-02  2.479287993296E-03 -1.201364411718E-02
  9.948940029829E-03  9.948958852710E-03  6.004326969008E-03
  1.059670425608E-02  1.059672259243E-02 -1.845742897667E-03
  6.122054655055E-04  6.122066023737E-04 -2.063862910609E-03
 -6.122476064478E-04 -6.122107716285E-04  2.063875942428E-03
  8.091693979534E-03 -1.008150595300E-02  8.190935522176E-03
 -8.091713960421E-03 -8.190969575118E-03  1.008153789483E-02
 -1.008151599758E-02  8.091690000298E-03  8.190975395196E-03
 -8.190970860705E-03 -8.091718812140E-03  1.008153182686E-02
  2.670408190469E-03  2.670423265665E-03  5.558570219765E-03
  3.069486007358E-03  3.069478805710E-03  1.283734776392E-02
  6.122416893031E-04 -2.063873811471E-03  6.122332455410E-04
 -6.122255284004E-04  2.063874789202E-03 -6.122285284301E-04
  8.091698712086E-03  8.190959399592E-03 -1.008154371508E-02
 -8.091707996721E-03  1.008153093636E-02 -8.190953896716E-03
  2.670416760713E-03  5.558560077301E-03  2.670400885626E-03
  3.069486860455E-03  1.283735622167E-02  3.069500932525E-03
 -1.008150975981E-02  8.190949340633E-03  8.091703533136E-03
 -8.190951384166E-03  1.008152720916E-02 -8.091700774942E-03
 -2.063880040131E-03  6.122323153001E-04  6.122469643166E-04
  2.063882992089E-03 -6.122246442048E-04 -6.122449943528E-04
  5.558554467585E-03  2.670428898365E-03  2.670411047731E-03
  1.283734220732E-02  3.069510053872E-03  3.069490267298E-03
  8.190957276553E-03  8.091677509719E-03 -1.008152645533E-02
  1.008154315990E-02 -8.091700960061E-03 -8.190959934629E-03
  8.190982057509E-03 -1.008151298245E-02  8.091682110577E-03
  1.008154278118E-02 -8.190967216092E-03 -8.091725415475E-03
  5.439656385922E-03  5.439662601574E-03  5.439616708696E-03
 -5.439694353297E-03 -5.439705411043E-03 -5.439677219643E-03
  1.845724567442E-03 -1.059670766680E-02 -1.059671959820E-02
 -6.004319400114E-03 -9.948948638124E-03 -9.948941033914E-03
 -1.059671094749E-02  1.845724496893E-03 -1.059672165913E-02
 -9.948928410184E-03 -6.004333002332E-03 -9.948933527733E-03
 -1.059669150829E-02 -1.059670517858E-02  1.845710524648E-03
 -9.948950420410E-03 -9.948954554467E-03 -6.004312782121E-03
 -4.638897345168E-08 -5.082609714280E-08 -3.693071716960E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.188289164780E-08 -2.045050962312E-07 -1.619520610369E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.128373609066E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.750943642933E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.128373609066E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303767034277E-03 -1.365650762266E-04 -1.365650707479E-04
 -1.365650773882E-04 -2.303767040327E-03 -1.365650712127E-04
 -1.365650711281E-04 -1.365650681321E-04 -2.303767014207E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341382644408E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303797680295E-03 -1.365640751040E-04 -1.365640696254E-04
 -1.365640762656E-04 -2.303797686349E-03 -1.365640700998E-04
 -1.365640700056E-04 -1.365640670193E-04 -2.303797660224E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341387185674E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="49">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00001591                               "
     y3="    0.00001591                               "
     z3="    0.00001591                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35748409                               "
     y3="    1.35748409                               "
     z3="    1.35748409                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00039458                               "
     y3="    2.71530971                               "
     z3="    2.71530971                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36116722                               "
     y3="    4.06974853                               "
     z3="    4.06974853                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71530971                               "
     y3="    0.00039458                               "
     z3="    2.71530971                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06974853                               "
     y3="    1.36116722                               "
     z3="    4.06974853                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71530971                               "
     y3="    2.71530971                               "
     z3="    0.00039458                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06974853                               "
     y3="    4.06974853                               "
     z3="    1.36116722                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42719813                               "
     y3="    0.01101524                               "
     z3="    0.01101524                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79030187                               "
     y3="    1.34648476                               "
     z3="    1.34648476                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42784214                               "
     y3="    2.68663711                               "
     z3="    2.68663711                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80107124                               "
     y3="    4.01237400                               "
     z3="    4.01237400                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14514423                               "
     y3="    0.00140711                               "
     z3="    2.71151809                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50598192                               "
     y3="    1.35609289                               "
     z3="    4.07235577                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14514423                               "
     y3="    2.71151808                               "
     z3="    0.00140711                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50598192                               "
     y3="    4.07235577                               "
     z3="    1.35609289                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01101524                               "
     y3="    5.42719813                               "
     z3="    0.01101524                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34648476                               "
     y3="    6.79030187                               "
     z3="    1.34648476                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00140711                               "
     y3="    8.14514423                               "
     z3="    2.71151808                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35609289                               "
     y3="    9.50598192                               "
     z3="    4.07235577                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68663711                               "
     y3="    5.42784214                               "
     z3="    2.68663711                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01237399                               "
     y3="    6.80107124                               "
     z3="    4.01237399                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71151808                               "
     y3="    8.14514423                               "
     z3="    0.00140711                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07235577                               "
     y3="    9.50598192                               "
     z3="    1.35609289                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01101524                               "
     y3="    0.01101524                               "
     z3="    5.42719813                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34648476                               "
     y3="    1.34648476                               "
     z3="    6.79030187                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00140711                               "
     y3="    2.71151808                               "
     z3="    8.14514423                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35609289                               "
     y3="    4.07235577                               "
     z3="    9.50598192                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71151808                               "
     y3="    0.00140711                               "
     z3="    8.14514423                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07235577                               "
     y3="    1.35609289                               "
     z3="    9.50598192                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68663711                               "
     y3="    2.68663711                               "
     z3="    5.42784214                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01237399                               "
     y3="    4.01237399                               "
     z3="    6.80107124                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42792566                               "
     y3="    5.42792566                               "
     z3="    0.00632739                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78957434                               "
     y3="    6.78957434                               "
     z3="    1.35117261                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43550486                               "
     y3="    8.14513046                               "
     z3="    2.70794594                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78199514                               "
     y3="    9.50955406                               "
     z3="    4.07236954                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14513046                               "
     y3="    5.43550486                               "
     z3="    2.70794594                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50955406                               "
     y3="    6.78199514                               "
     z3="    4.07236954                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14775147                               "
     y3="    8.14775147                               "
     z3="   -0.00366722                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50219029                               "
     y3="    9.50219029                               "
     z3="    1.35710542                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42792566                               "
     y3="    0.00632739                               "
     z3="    5.42792566                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78957434                               "
     y3="    1.35117261                               "
     z3="    6.78957434                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43550486                               "
     y3="    2.70794594                               "
     z3="    8.14513046                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78199514                               "
     y3="    4.07236954                               "
     z3="    9.50955406                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14775147                               "
     y3="   -0.00366722                               "
     z3="    8.14775147                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50219029                               "
     y3="    1.35710542                               "
     z3="    9.50219029                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14513046                               "
     y3="    2.70794594                               "
     z3="    5.43550486                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50955406                               "
     y3="    4.07236954                               "
     z3="    6.78199514                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00632739                               "
     y3="    5.42792566                               "
     z3="    5.42792566                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35117261                               "
     y3="    6.78957434                               "
     z3="    6.78957434                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00366722                               "
     y3="    8.14775147                               "
     z3="    8.14775147                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35710542                               "
     y3="    9.50219029                               "
     z3="    9.50219029                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70794594                               "
     y3="    5.43550486                               "
     z3="    8.14513046                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07236954                               "
     y3="    6.78199514                               "
     z3="    9.50955406                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70794594                               "
     y3="    8.14513046                               "
     z3="    5.43550486                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07236954                               "
     y3="    9.50955406                               "
     z3="    6.78199514                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16012082                               "
     y3="    5.16012082                               "
     z3="    5.16012082                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05737916                               "
     y3="    7.05737915                               "
     z3="    7.05737916                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41642876                               "
     y3="    8.20512600                               "
     z3="    8.20512600                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78965786                               "
     y3="    9.53086289                               "
     z3="    9.53086289                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20512601                               "
     y3="    5.41642876                               "
     z3="    8.20512600                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53086289                               "
     y3="    6.78965786                               "
     z3="    9.53086289                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20512600                               "
     y3="    8.20512600                               "
     z3="    5.41642876                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53086289                               "
     y3="    9.53086289                               "
     z3="    6.78965786                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8793617                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007273                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0292025                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8792558                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9139131                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3230260                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8756540                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017209                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1007298                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9128614                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3384273                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8796210                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013243                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004608                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8793593                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9140166                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3265140                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8793594                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000174                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002084                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8793594                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9140167                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3265037                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.879359                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.914017                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.228924                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.326504                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -1.605016882242E-03 -1.605060323360E-03 -1.605048341814E-03
  1.605072736230E-03  1.605032976878E-03  1.605024543817E-03
 -1.371687236459E-02 -1.334222504823E-03 -1.334206997556E-03
 -7.224989714493E-03 -4.171530586260E-03 -4.171523765691E-03
 -1.334241301538E-03 -1.371688997764E-02 -1.334235244950E-03
 -4.171516538486E-03 -7.224951881900E-03 -4.171517569796E-03
 -1.334224524736E-03 -1.334237639980E-03 -1.371688572396E-02
 -4.171530870682E-03 -4.171552424384E-03 -7.224989132477E-03
  9.544904265050E-03 -7.329482913488E-03 -7.329486323039E-03
 -9.544949737902E-03  7.329507840456E-03  7.329499649457E-03
  8.166898255134E-03  9.132280298284E-03  9.132294546555E-03
 -5.588854131083E-04  7.455082571041E-03  7.455067606571E-03
 -7.886293671318E-03 -3.391400183108E-03  1.061505933691E-02
 -1.061505531013E-02  3.391413413369E-03  7.886281033576E-03
 -7.886257320340E-03  1.061502978159E-02 -3.391390223859E-03
 -1.061507670657E-02  7.886300851086E-03  3.391399576852E-03
 -7.329468198547E-03  9.544920831054E-03 -7.329495999542E-03
  7.329465812878E-03 -9.544944498075E-03  7.329435432269E-03
 -3.391404460725E-03 -7.886299824199E-03  1.061506941470E-02
  3.391424003506E-03 -1.061503454369E-02  7.886276765057E-03
  9.132252170132E-03  8.166856110870E-03  9.132266367388E-03
  7.455118136250E-03 -5.588052144155E-04  7.455123722856E-03
  1.061503589362E-02 -7.886292931582E-03 -3.391407460176E-03
  7.886278391375E-03 -1.061506213689E-02  3.391417938480E-03
 -7.329473987548E-03 -7.329504327112E-03  9.544919498595E-03
  7.329461989545E-03  7.329464026398E-03 -9.544953294855E-03
 -3.391408570679E-03  1.061506555998E-02 -7.886275562163E-03
  3.391412390597E-03  7.886287422874E-03 -1.061503291983E-02
  1.061507057211E-02 -3.391418831440E-03 -7.886278991188E-03
  7.886279782257E-03  3.391423779849E-03 -1.061504160534E-02
  9.132252649043E-03  9.132269081724E-03  8.166831504654E-03
  7.455148476534E-03  7.455142345450E-03 -5.588110196869E-04
 -1.046808414787E-04 -1.046952941980E-04 -9.774580996045E-04
  1.046589751852E-04  1.047038488489E-04  9.774621257866E-04
  7.946138501158E-03 -1.016360584947E-02  7.788914171934E-03
 -7.946133257028E-03 -7.788927882230E-03  1.016361676232E-02
 -1.016359850451E-02  7.946134412716E-03  7.788918162463E-03
 -7.788913134138E-03 -7.946105530941E-03  1.016363885789E-02
  4.171503354687E-03  4.171530290329E-03  7.224976980895E-03
  1.334228203864E-03  1.334234141710E-03  1.371688266620E-02
 -1.046951421765E-04 -9.774690821442E-04 -1.046524460197E-04
  1.046651336338E-04  9.774629923369E-04  1.047095394723E-04
  7.946150967528E-03  7.788879459893E-03 -1.016361428238E-02
 -7.946112337577E-03  1.016364911034E-02 -7.788925658747E-03
  4.171546130246E-03  7.225001575936E-03  4.171545258565E-03
  1.334207938015E-03  1.371685030679E-02  1.334212434808E-03
 -1.016360391951E-02  7.788924460359E-03  7.946136444141E-03
 -7.788893668275E-03  1.016361665552E-02 -7.946149407524E-03
 -9.774769083786E-04 -1.047116134151E-04 -1.046861855025E-04
  9.774610418802E-04  1.047141919949E-04  1.046858363808E-04
  7.225026334448E-03  4.171527334589E-03  4.171533851780E-03
  1.371687953827E-02  1.334207456068E-03  1.334209505618E-03
  7.788902016110E-03  7.946128339715E-03 -1.016362212749E-02
  1.016363965704E-02 -7.946115848202E-03 -7.788912695627E-03
  7.788909220931E-03 -1.016360689919E-02  7.946151979979E-03
  1.016364058818E-02 -7.788902749532E-03 -7.946141458993E-03
  6.847337460750E-03  6.847328404149E-03  6.847385820975E-03
 -6.847345782736E-03 -6.847292593116E-03 -6.847309741543E-03
  5.588057737635E-04 -7.455140997948E-03 -7.455145229619E-03
 -8.166857504618E-03 -9.132291508932E-03 -9.132273942294E-03
 -7.455146923394E-03  5.588245655435E-04 -7.455111721545E-03
 -9.132250233999E-03 -8.166864250646E-03 -9.132249105070E-03
 -7.455122369712E-03 -7.455135238976E-03  5.587891763446E-04
 -9.132260039198E-03 -9.132260235453E-03 -8.166838035966E-03
 -1.000843017523E-07 -1.057055731866E-07 -8.330542548749E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -7.986472761115E-08 -1.275845564122E-07 -1.710597238989E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.137168899776E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.723162364349E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.137168899776E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303703168391E-03 -1.353272173488E-04 -1.353272215355E-04
 -1.353272161328E-04 -2.303703178872E-03 -1.353272143178E-04
 -1.353272288360E-04 -1.353272167359E-04 -2.303703156199E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341373181079E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303740339945E-03 -1.353259024013E-04 -1.353259065870E-04
 -1.353259011853E-04 -2.303740350431E-03 -1.353258993841E-04
 -1.353259138874E-04 -1.353259018022E-04 -2.303740327758E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341378689329E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="50">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00013161                               "
     y3="    0.00013161                               "
     z3="    0.00013161                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35736838                               "
     y3="    1.35736839                               "
     z3="    1.35736839                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00012383                               "
     y3="    2.71517825                               "
     z3="    2.71517825                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36110901                               "
     y3="    4.06973685                               "
     z3="    4.06973685                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71517825                               "
     y3="    0.00012383                               "
     z3="    2.71517825                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06973685                               "
     y3="    1.36110901                               "
     z3="    4.06973685                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71517825                               "
     y3="    2.71517825                               "
     z3="    0.00012383                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06973685                               "
     y3="    4.06973685                               "
     z3="    1.36110901                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42728354                               "
     y3="    0.01093818                               "
     z3="    0.01093818                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79021646                               "
     y3="    1.34656182                               "
     z3="    1.34656182                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42786239                               "
     y3="    2.68690016                               "
     z3="    2.68690016                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80099480                               "
     y3="    4.01276225                               "
     z3="    4.01276225                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14480087                               "
     y3="    0.00137603                               "
     z3="    2.71184392                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50565608                               "
     y3="    1.35612397                               "
     z3="    4.07269913                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14480087                               "
     y3="    2.71184392                               "
     z3="    0.00137603                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50565608                               "
     y3="    4.07269913                               "
     z3="    1.35612397                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01093818                               "
     y3="    5.42728354                               "
     z3="    0.01093818                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34656182                               "
     y3="    6.79021646                               "
     z3="    1.34656182                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00137603                               "
     y3="    8.14480087                               "
     z3="    2.71184392                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35612397                               "
     y3="    9.50565608                               "
     z3="    4.07269913                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68690016                               "
     y3="    5.42786239                               "
     z3="    2.68690016                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01276225                               "
     y3="    6.80099480                               "
     z3="    4.01276225                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71184392                               "
     y3="    8.14480087                               "
     z3="    0.00137603                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07269913                               "
     y3="    9.50565608                               "
     z3="    1.35612397                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01093818                               "
     y3="    0.01093818                               "
     z3="    5.42728354                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34656182                               "
     y3="    1.34656182                               "
     z3="    6.79021646                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00137603                               "
     y3="    2.71184392                               "
     z3="    8.14480087                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35612397                               "
     y3="    4.07269913                               "
     z3="    9.50565608                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71184392                               "
     y3="    0.00137603                               "
     z3="    8.14480087                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07269913                               "
     y3="    1.35612397                               "
     z3="    9.50565608                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68690016                               "
     y3="    2.68690016                               "
     z3="    5.42786239                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01276225                               "
     y3="    4.01276225                               "
     z3="    6.80099479                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42796066                               "
     y3="    5.42796066                               "
     z3="    0.00626736                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78953935                               "
     y3="    6.78953934                               "
     z3="    1.35123264                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43566642                               "
     y3="    8.14491146                               "
     z3="    2.70815624                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78183358                               "
     y3="    9.50934375                               "
     z3="    4.07258854                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14491146                               "
     y3="    5.43566642                               "
     z3="    2.70815625                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50934375                               "
     y3="    6.78183358                               "
     z3="    4.07258854                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14776315                               "
     y3="    8.14776315                               "
     z3="   -0.00360901                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50232175                               "
     y3="    9.50232175                               "
     z3="    1.35737617                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42796065                               "
     y3="    0.00626736                               "
     z3="    5.42796065                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78953935                               "
     y3="    1.35123264                               "
     z3="    6.78953935                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43566642                               "
     y3="    2.70815625                               "
     z3="    8.14491146                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78183358                               "
     y3="    4.07258854                               "
     z3="    9.50934375                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14776315                               "
     y3="   -0.00360901                               "
     z3="    8.14776315                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50232175                               "
     y3="    1.35737617                               "
     z3="    9.50232175                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14491146                               "
     y3="    2.70815625                               "
     z3="    5.43566642                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50934376                               "
     y3="    4.07258854                               "
     z3="    6.78183358                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00626736                               "
     y3="    5.42796066                               "
     z3="    5.42796065                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35123264                               "
     y3="    6.78953934                               "
     z3="    6.78953934                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00360901                               "
     y3="    8.14776315                               "
     z3="    8.14776315                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35737617                               "
     y3="    9.50232175                               "
     z3="    9.50232175                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70815625                               "
     y3="    5.43566642                               "
     z3="    8.14491146                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07258854                               "
     y3="    6.78183358                               "
     z3="    9.50934375                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70815625                               "
     y3="    8.14491146                               "
     z3="    5.43566642                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07258854                               "
     y3="    9.50934375                               "
     z3="    6.78183358                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16019458                               "
     y3="    5.16019458                               "
     z3="    5.16019458                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05730540                               "
     y3="    7.05730540                               "
     z3="    7.05730540                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41650521                               "
     y3="    8.20473775                               "
     z3="    8.20473775                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78963762                               "
     y3="    9.53059984                               "
     z3="    9.53059984                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20473775                               "
     y3="    5.41650520                               "
     z3="    8.20473775                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53059984                               "
     y3="    6.78963762                               "
     z3="    9.53059984                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20473775                               "
     y3="    8.20473775                               "
     z3="    5.41650521                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53059984                               "
     y3="    9.53059984                               "
     z3="    6.78963761                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10875000                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8792806                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007998                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0348090                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8794292                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9140865                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3235458                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8741575                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019902                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1203973                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8778890                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9125464                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3417642                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8799622                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015405                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004880                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8795794                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9142368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3276326                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8795795                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000169                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002073                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8795795                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9142368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3276172                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.879579                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.914237                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.231670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.327617                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.166228669748E-03 -4.166231551084E-03 -4.166221967731E-03
  4.166248631265E-03  4.166196367803E-03  4.166210493586E-03
 -1.434883287139E-02  2.604393770009E-04  2.604246192539E-04
 -8.279510328674E-03 -5.509785517089E-03 -5.509795253869E-03
  2.604331385083E-04 -1.434881377792E-02  2.604222778356E-04
 -5.509802764402E-03 -8.279529981016E-03 -5.509762913205E-03
  2.604362289325E-04  2.604106495080E-04 -1.434883131379E-02
 -5.509761695071E-03 -5.509740541873E-03 -8.279525762524E-03
  1.061569927557E-02 -8.141360750756E-03 -8.141376471674E-03
 -1.061567286565E-02  8.141365389158E-03  8.141359257829E-03
  9.028603698932E-03  8.148986859519E-03  8.148987030563E-03
  1.013321741251E-03  3.668739103384E-03  3.668752913555E-03
 -6.429807737655E-03 -3.547947467277E-03  8.957424211336E-03
 -8.957427412795E-03  3.547938623109E-03  6.429816287848E-03
 -6.429824984126E-03  8.957423230185E-03 -3.547923015984E-03
 -8.957439514259E-03  6.429787891841E-03  3.547959634216E-03
 -8.141384879199E-03  1.061569772067E-02 -8.141387581481E-03
  8.141388494154E-03 -1.061567536611E-02  8.141375975682E-03
 -3.547925738692E-03 -6.429797413629E-03  8.957421119855E-03
  3.547923219179E-03 -8.957410765247E-03  6.429810639763E-03
  8.148997189942E-03  9.028572070162E-03  8.148989391391E-03
  3.668748784521E-03  1.013336505795E-03  3.668692531980E-03
  8.957391350866E-03 -6.429809467502E-03 -3.547948722756E-03
  6.429810577775E-03 -8.957426605502E-03  3.547949038386E-03
 -8.141367510142E-03 -8.141374402833E-03  1.061568470672E-02
  8.141333900759E-03  8.141343990049E-03 -1.061567289087E-02
 -3.547911942876E-03  8.957401542384E-03 -6.429803827057E-03
  3.547956729926E-03  6.429829688007E-03 -8.957432148854E-03
  8.957406674688E-03 -3.547936320660E-03 -6.429804287428E-03
  6.429791000386E-03  3.547945508528E-03 -8.957418218013E-03
  8.148998939905E-03  8.148984034099E-03  9.028557659371E-03
  3.668719404722E-03  3.668761733077E-03  1.013344929772E-03
 -8.540336358073E-04 -8.540431075972E-04  4.779240360257E-04
  8.540206379904E-04  8.540567096890E-04 -4.779344441131E-04
  1.613011161553E-03 -5.524855156543E-03  1.351628671690E-02
 -1.612952411093E-03 -1.351631986265E-02  5.524828863461E-03
 -5.524818739750E-03  1.612977620686E-03  1.351630696341E-02
 -1.351629924101E-02 -1.612978484517E-03  5.524847337103E-03
  5.509783690139E-03  5.509748892519E-03  8.279507610286E-03
 -2.604217612440E-04 -2.604205475595E-04  1.434883107473E-02
 -8.540235022656E-04  4.779184518420E-04 -8.540100875593E-04
  8.540159675161E-04 -4.779037021052E-04  8.540251662379E-04
  1.613009297241E-03  1.351631555156E-02 -5.524820444501E-03
 -1.613010771340E-03  5.524791428727E-03 -1.351630794389E-02
  5.509797926533E-03  8.279499095008E-03  5.509784485884E-03
 -2.604406361004E-04  1.434881913108E-02 -2.604373583734E-04
 -5.524826580584E-03  1.351630452582E-02  1.612971998379E-03
 -1.351630314240E-02  5.524855168471E-03 -1.613000154942E-03
  4.779029177649E-04 -8.540268166494E-04 -8.540093696046E-04
 -4.779031063760E-04  8.540361668081E-04  8.540310142331E-04
  8.279509365190E-03  5.509766601036E-03  5.509775963255E-03
  1.434885023521E-02 -2.604421627034E-04 -2.604373768925E-04
  1.351629000867E-02  1.612975910354E-03 -5.524842513264E-03
  5.524820984763E-03 -1.612965391491E-03 -1.351630879038E-02
  1.351627902935E-02 -5.524829871368E-03  1.613026015363E-03
  5.524862473954E-03 -1.351630132967E-02 -1.612983715228E-03
  7.893728261200E-03  7.893659588048E-03  7.893725175839E-03
 -7.893680198006E-03 -7.893704823941E-03 -7.893710192969E-03
 -1.013362842278E-03 -3.668741976896E-03 -3.668758366178E-03
 -9.028583419437E-03 -8.148966456792E-03 -8.148978894877E-03
 -3.668746004313E-03 -1.013306361763E-03 -3.668777082037E-03
 -8.148995983300E-03 -9.028568442652E-03 -8.149003074562E-03
 -3.668780795517E-03 -3.668766049952E-03 -1.013345763884E-03
 -8.148999172992E-03 -8.148994938108E-03 -9.028560838894E-03
 -3.064873697894E-08 -3.956590150224E-08 -2.069182482586E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.056886723623E-08 -1.298514338910E-07 -9.633916749487E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.143488502352E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.702553233775E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.143488502352E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.309294879442E-03 -1.328702285269E-04 -1.328702277113E-04
 -1.328702257706E-04 -2.309294889837E-03 -1.328702346374E-04
 -1.328702251152E-04 -1.328702336530E-04 -2.309294863924E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342201786008E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.309338527366E-03 -1.328686110406E-04 -1.328686102202E-04
 -1.328686082842E-04 -2.309338537769E-03 -1.328686171654E-04
 -1.328686076241E-04 -1.328686161809E-04 -2.309338511855E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342208253956E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="51">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00021977                               "
     y3="    0.00021977                               "
     z3="    0.00021977                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35728023                               "
     y3="    1.35728023                               "
     z3="    1.35728023                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00023875                               "
     y3="    2.71504910                               "
     z3="    2.71504909                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36099724                               "
     y3="    4.06968949                               "
     z3="    4.06968949                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71504909                               "
     y3="   -0.00023875                               "
     z3="    2.71504909                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06968949                               "
     y3="    1.36099724                               "
     z3="    4.06968949                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71504909                               "
     y3="    2.71504910                               "
     z3="   -0.00023875                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06968949                               "
     y3="    4.06968949                               "
     z3="    1.36099724                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42743763                               "
     y3="    0.01080853                               "
     z3="    0.01080853                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.79006237                               "
     y3="    1.34669146                               "
     z3="    1.34669146                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42794147                               "
     y3="    2.68721487                               "
     z3="    2.68721487                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80092518                               "
     y3="    4.01317254                               "
     z3="    4.01317254                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14441763                               "
     y3="    0.00132196                               "
     z3="    2.71222641                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50527359                               "
     y3="    1.35617804                               "
     z3="    4.07308237                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14441764                               "
     y3="    2.71222641                               "
     z3="    0.00132196                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50527359                               "
     y3="    4.07308237                               "
     z3="    1.35617804                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01080853                               "
     y3="    5.42743763                               "
     z3="    0.01080853                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34669146                               "
     y3="    6.79006237                               "
     z3="    1.34669146                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00132196                               "
     y3="    8.14441763                               "
     z3="    2.71222641                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35617804                               "
     y3="    9.50527360                               "
     z3="    4.07308236                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68721486                               "
     y3="    5.42794146                               "
     z3="    2.68721486                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01317254                               "
     y3="    6.80092518                               "
     z3="    4.01317254                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71222641                               "
     y3="    8.14441763                               "
     z3="    0.00132196                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07308237                               "
     y3="    9.50527360                               "
     z3="    1.35617804                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01080854                               "
     y3="    0.01080854                               "
     z3="    5.42743763                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34669146                               "
     y3="    1.34669146                               "
     z3="    6.79006237                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00132196                               "
     y3="    2.71222640                               "
     z3="    8.14441763                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35617804                               "
     y3="    4.07308236                               "
     z3="    9.50527359                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71222641                               "
     y3="    0.00132196                               "
     z3="    8.14441763                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07308237                               "
     y3="    1.35617804                               "
     z3="    9.50527359                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68721486                               "
     y3="    2.68721486                               "
     z3="    5.42794146                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01317254                               "
     y3="    4.01317254                               "
     z3="    6.80092517                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42798997                               "
     y3="    5.42798997                               "
     z3="    0.00621055                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78951003                               "
     y3="    6.78951003                               "
     z3="    1.35128945                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43583899                               "
     y3="    8.14465670                               "
     z3="    2.70845203                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78166101                               "
     y3="    9.50904797                               "
     z3="    4.07284330                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14465670                               "
     y3="    5.43583899                               "
     z3="    2.70845203                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50904797                               "
     y3="    6.78166101                               "
     z3="    4.07284330                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14781051                               "
     y3="    8.14781051                               "
     z3="   -0.00349724                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50245090                               "
     y3="    9.50245091                               "
     z3="    1.35773875                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42798997                               "
     y3="    0.00621055                               "
     z3="    5.42798997                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78951003                               "
     y3="    1.35128945                               "
     z3="    6.78951003                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43583899                               "
     y3="    2.70845203                               "
     z3="    8.14465670                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78166101                               "
     y3="    4.07284330                               "
     z3="    9.50904797                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14781051                               "
     y3="   -0.00349724                               "
     z3="    8.14781051                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50245091                               "
     y3="    1.35773875                               "
     z3="    9.50245091                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14465670                               "
     y3="    2.70845203                               "
     z3="    5.43583899                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50904797                               "
     y3="    4.07284330                               "
     z3="    6.78166101                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00621055                               "
     y3="    5.42798997                               "
     z3="    5.42798997                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35128945                               "
     y3="    6.78951003                               "
     z3="    6.78951003                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00349724                               "
     y3="    8.14781052                               "
     z3="    8.14781052                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35773875                               "
     y3="    9.50245091                               "
     z3="    9.50245091                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70845203                               "
     y3="    5.43583899                               "
     z3="    8.14465670                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07284330                               "
     y3="    6.78166101                               "
     z3="    9.50904797                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70845203                               "
     y3="    8.14465670                               "
     z3="    5.43583899                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07284330                               "
     y3="    9.50904797                               "
     z3="    6.78166101                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16031925                               "
     y3="    5.16031925                               "
     z3="    5.16031925                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05718073                               "
     y3="    7.05718072                               "
     z3="    7.05718073                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41657483                               "
     y3="    8.20432745                               "
     z3="    8.20432745                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78955854                               "
     y3="    9.53028513                               "
     z3="    9.53028513                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20432746                               "
     y3="    5.41657483                               "
     z3="    8.20432745                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53028513                               "
     y3="    6.78955854                               "
     z3="    9.53028513                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20432746                               "
     y3="    8.20432746                               "
     z3="    5.41657483                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53028514                               "
     y3="    9.53028513                               "
     z3="    6.78955854                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8790499                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008380                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0406957                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8796056                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9142629                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3240017                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8722680                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0022255                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1408178                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8774612                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9121185                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3451139                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8803465                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017363                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004893                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8798137                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9144710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3287043                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8798138                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000155                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001956                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8798137                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9144711                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3286878                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.879814                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.914471                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.235213                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.328688                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -6.147456767522E-03 -6.147475154898E-03 -6.147484886788E-03
  6.147527869313E-03  6.147468330515E-03  6.147476853093E-03
 -1.450897913200E-02  1.416710411247E-03  1.416700094028E-03
 -8.374405973918E-03 -6.447486815782E-03 -6.447467438323E-03
  1.416676443998E-03 -1.450896842033E-02  1.416674070648E-03
 -6.447513162174E-03 -8.374356401755E-03 -6.447483723581E-03
  1.416685115706E-03  1.416681143442E-03 -1.450899079281E-02
 -6.447471448933E-03 -6.447478233054E-03 -8.374384151165E-03
  1.044313283676E-02 -8.053772239277E-03 -8.053774026087E-03
 -1.044313894774E-02  8.053758736244E-03  8.053759819088E-03
 -4.048202447346E-03  5.555631261900E-03  5.555631965017E-03
  2.137842533101E-03  4.295890220681E-04  4.295431116429E-04
 -4.528003534548E-03 -3.165995076727E-03  6.980708302558E-03
 -6.980705957703E-03  3.166031060985E-03  4.528010754453E-03
 -4.528007563521E-03  6.980692653158E-03 -3.165997462071E-03
 -6.980683482871E-03  4.528009436322E-03  3.166019790774E-03
 -8.053790906867E-03  1.044311780000E-02 -8.053777009594E-03
  8.053789363706E-03 -1.044313142633E-02  8.053788489425E-03
 -3.166016334900E-03 -4.528010253652E-03  6.980683597798E-03
  3.166010703367E-03 -6.980703714734E-03  4.528010117724E-03
  5.555604047688E-03 -4.048237280320E-03  5.555609108819E-03
  4.295806910532E-04  2.137888273423E-03  4.295974073129E-04
  6.980686453168E-03 -4.527999807851E-03 -3.165989926651E-03
  4.528030155363E-03 -6.980699103877E-03  3.166028962309E-03
 -8.053784929973E-03 -8.053786200014E-03  1.044312219691E-02
  8.053801340448E-03  8.053814785638E-03 -1.044312836126E-02
 -3.166020145925E-03  6.980681342298E-03 -4.528029997099E-03
  3.166012578118E-03  4.527990108341E-03 -6.980695993426E-03
  6.980700054610E-03 -3.166014209407E-03 -4.528002587555E-03
  4.527993235135E-03  3.166019274817E-03 -6.980701339452E-03
  5.555596825304E-03  5.555589993140E-03 -4.048262187680E-03
  4.296111200126E-04  4.296149613180E-04  2.137902272354E-03
 -1.518585425921E-03 -1.518606278377E-03  1.474980166425E-03
  1.518588428389E-03  1.518599721172E-03 -1.474992329947E-03
  1.521194781089E-03 -5.117650167498E-03  1.200370007993E-02
 -1.521191307901E-03 -1.200374493139E-02  5.117671793021E-03
 -5.117676457985E-03  1.521184883636E-03  1.200374347556E-02
 -1.200373500362E-02 -1.521186589092E-03  5.117643995713E-03
  6.447463795289E-03  6.447497118638E-03  8.374409482183E-03
 -1.416668838536E-03 -1.416709562112E-03  1.450899236835E-02
 -1.518575109361E-03  1.474990973865E-03 -1.518570609440E-03
  1.518577656180E-03 -1.474986729886E-03  1.518571832811E-03
  1.521198225861E-03  1.200372692644E-02 -5.117663795648E-03
 -1.521218039790E-03  5.117674770124E-03 -1.200373909198E-02
  6.447496739265E-03  8.374418116294E-03  6.447488332792E-03
 -1.416683369591E-03  1.450898668960E-02 -1.416698867906E-03
 -5.117631538570E-03  1.200372433518E-02  1.521197635733E-03
 -1.200371718970E-02  5.117649400763E-03 -1.521210185678E-03
  1.474993557215E-03 -1.518614730873E-03 -1.518606045678E-03
 -1.474982240716E-03  1.518597779341E-03  1.518617318927E-03
  8.374397881875E-03  6.447474867100E-03  6.447480612130E-03
  1.450898680848E-02 -1.416673591250E-03 -1.416702693879E-03
  1.200372810211E-02  1.521216133887E-03 -5.117679790801E-03
  5.117675455409E-03 -1.521203040539E-03 -1.200372031350E-02
  1.200372946530E-02 -5.117652775800E-03  1.521195011983E-03
  5.117644788118E-03 -1.200372993196E-02 -1.521197010352E-03
  8.278671751529E-03  8.278683430684E-03  8.278646061975E-03
 -8.278807952208E-03 -8.278913105270E-03 -8.278887422087E-03
 -2.137952468785E-03 -4.295739700697E-04 -4.295670028665E-04
  4.048198997631E-03 -5.555610280738E-03 -5.555610754240E-03
 -4.296525519227E-04 -2.137818063908E-03 -4.296193722996E-04
 -5.555618900428E-03  4.048228016119E-03 -5.555655155583E-03
 -4.296391150729E-04 -4.296433175060E-04 -2.137867966050E-03
 -5.555631220210E-03 -5.555643919856E-03  4.048244587618E-03
  2.059790053575E-08  1.908746046065E-08  3.528294754883E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.990677624170E-07 -1.144789724220E-07 -2.733394264261E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.145089923683E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.634024299539E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.145089923683E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304426734251E-03 -1.333369254042E-04 -1.333369264562E-04
 -1.333369211647E-04 -2.304426730679E-03 -1.333369285309E-04
 -1.333369254601E-04 -1.333369270155E-04 -2.304426711702E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341480401143E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.304476555517E-03 -1.333354370559E-04 -1.333354381032E-04
 -1.333354328164E-04 -2.304476551951E-03 -1.333354401923E-04
 -1.333354371070E-04 -1.333354386768E-04 -2.304476532976E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341487783885E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="52">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00025779                               "
     y3="    0.00025779                               "
     z3="    0.00025779                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35724221                               "
     y3="    1.35724221                               "
     z3="    1.35724221                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00071726                               "
     y3="    2.71493200                               "
     z3="    2.71493200                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36081790                               "
     y3="    4.06959012                               "
     z3="    4.06959012                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71493200                               "
     y3="   -0.00071726                               "
     z3="    2.71493200                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06959012                               "
     y3="    1.36081790                               "
     z3="    4.06959012                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71493200                               "
     y3="    2.71493200                               "
     z3="   -0.00071726                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06959012                               "
     y3="    4.06959012                               "
     z3="    1.36081790                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42767597                               "
     y3="    0.01061400                               "
     z3="    0.01061400                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78982403                               "
     y3="    1.34688600                               "
     z3="    1.34688600                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42799120                               "
     y3="    2.68757364                               "
     z3="    2.68757364                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80087311                               "
     y3="    4.01358463                               "
     z3="    4.01358463                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14399940                               "
     y3="    0.00124229                               "
     z3="    2.71266393                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50483607                               "
     y3="    1.35625771                               "
     z3="    4.07350060                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14399941                               "
     y3="    2.71266393                               "
     z3="    0.00124229                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50483607                               "
     y3="    4.07350060                               "
     z3="    1.35625772                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01061400                               "
     y3="    5.42767597                               "
     z3="    0.01061400                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34688600                               "
     y3="    6.78982403                               "
     z3="    1.34688599                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00124229                               "
     y3="    8.14399940                               "
     z3="    2.71266393                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35625771                               "
     y3="    9.50483607                               "
     z3="    4.07350059                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68757364                               "
     y3="    5.42799120                               "
     z3="    2.68757364                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01358463                               "
     y3="    6.80087311                               "
     z3="    4.01358462                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71266393                               "
     y3="    8.14399940                               "
     z3="    0.00124229                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07350060                               "
     y3="    9.50483607                               "
     z3="    1.35625771                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01061400                               "
     y3="    0.01061400                               "
     z3="    5.42767597                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34688600                               "
     y3="    1.34688600                               "
     z3="    6.78982403                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00124229                               "
     y3="    2.71266393                               "
     z3="    8.14399940                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35625771                               "
     y3="    4.07350059                               "
     z3="    9.50483607                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71266393                               "
     y3="    0.00124228                               "
     z3="    8.14399940                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07350060                               "
     y3="    1.35625771                               "
     z3="    9.50483607                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68757363                               "
     y3="    2.68757364                               "
     z3="    5.42799120                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01358463                               "
     y3="    4.01358463                               "
     z3="    6.80087311                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42800691                               "
     y3="    5.42800691                               "
     z3="    0.00616583                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78949309                               "
     y3="    6.78949309                               "
     z3="    1.35133417                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43602285                               "
     y3="    8.14436176                               "
     z3="    2.70884429                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78147716                               "
     y3="    9.50865571                               "
     z3="    4.07313824                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14436176                               "
     y3="    5.43602285                               "
     z3="    2.70884429                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50865571                               "
     y3="    6.78147716                               "
     z3="    4.07313824                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14790988                               "
     y3="    8.14790988                               "
     z3="   -0.00331790                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50256800                               "
     y3="    9.50256800                               "
     z3="    1.35821726                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42800691                               "
     y3="    0.00616584                               "
     z3="    5.42800691                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78949309                               "
     y3="    1.35133417                               "
     z3="    6.78949309                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43602285                               "
     y3="    2.70884429                               "
     z3="    8.14436176                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78147716                               "
     y3="    4.07313824                               "
     z3="    9.50865571                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14790988                               "
     y3="   -0.00331790                               "
     z3="    8.14790988                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50256800                               "
     y3="    1.35821726                               "
     z3="    9.50256800                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14436176                               "
     y3="    2.70884429                               "
     z3="    5.43602285                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50865571                               "
     y3="    4.07313824                               "
     z3="    6.78147715                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00616583                               "
     y3="    5.42800691                               "
     z3="    5.42800691                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35133416                               "
     y3="    6.78949309                               "
     z3="    6.78949309                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00331790                               "
     y3="    8.14790988                               "
     z3="    8.14790988                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35821726                               "
     y3="    9.50256800                               "
     z3="    9.50256800                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70884429                               "
     y3="    5.43602284                               "
     z3="    8.14436176                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07313824                               "
     y3="    6.78147716                               "
     z3="    9.50865571                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70884429                               "
     y3="    8.14436176                               "
     z3="    5.43602285                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07313825                               "
     y3="    9.50865571                               "
     z3="    6.78147716                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16051053                               "
     y3="    5.16051053                               "
     z3="    5.16051053                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05698945                               "
     y3="    7.05698944                               "
     z3="    7.05698944                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41662689                               "
     y3="    8.20391537                               "
     z3="    8.20391537                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78950881                               "
     y3="    9.52992636                               "
     z3="    9.52992636                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20391537                               "
     y3="    5.41662689                               "
     z3="    8.20391537                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52992636                               "
     y3="    6.78950881                               "
     z3="    9.52992636                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20391537                               "
     y3="    8.20391537                               "
     z3="    5.41662689                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52992636                               "
     y3="    9.52992636                               "
     z3="    6.78950881                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8786886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008309                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0457213                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8797831                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9144404                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3244005                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8703052                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0024067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1584398                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8770120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9116694                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3478726                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8807382                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018936                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004568                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8800503                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9147076                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3295658                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8800504                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000116                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001514                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8800503                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9147076                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3295337                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.880050                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.914708                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.239122                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.329534                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -7.057759316438E-03 -7.057747370167E-03 -7.057752189300E-03
  7.057734704221E-03  7.057756052025E-03  7.057763136679E-03
 -1.394829046670E-02  1.880139762201E-03  1.880164525106E-03
 -8.087035242735E-03 -7.186418204209E-03 -7.186421230976E-03
  1.880166863010E-03 -1.394827131063E-02  1.880138007380E-03
 -7.186442550426E-03 -8.087029930719E-03 -7.186426204665E-03
  1.880144269423E-03  1.880157757814E-03 -1.394826745290E-02
 -7.186426966347E-03 -7.186402641779E-03 -8.087044465242E-03
  9.110530959816E-03 -7.051369743285E-03 -7.051376655793E-03
 -9.110525703505E-03  7.051392509043E-03  7.051358203079E-03
 -6.236203348132E-03  4.600097982348E-03  4.600117471018E-03
  2.128384641408E-03 -3.106917763803E-03 -3.106940872403E-03
 -3.875023708109E-03 -1.603523049915E-03  5.624126467222E-03
 -5.624096068231E-03  1.603539538448E-03  3.875014634350E-03
 -3.875009917637E-03  5.624105720036E-03 -1.603524259352E-03
 -5.624095386957E-03  3.875021892423E-03  1.603511373830E-03
 -7.051391643852E-03  9.110503472028E-03 -7.051384435354E-03
  7.051359948447E-03 -9.110532575832E-03  7.051351896185E-03
 -1.603521903501E-03 -3.875017647913E-03  5.624103907817E-03
  1.603513171627E-03 -5.624081176259E-03  3.875029804913E-03
  4.600134941225E-03 -6.236217431230E-03  4.600128793808E-03
 -3.106926488997E-03  2.128374111642E-03 -3.106944332590E-03
  5.624123756638E-03 -3.874994222248E-03 -1.603526968338E-03
  3.874989591238E-03 -5.624081574824E-03  1.603536328598E-03
 -7.051391550764E-03 -7.051395635373E-03  9.110519892594E-03
  7.051350043696E-03  7.051340731343E-03 -9.110529422487E-03
 -1.603534030440E-03  5.624076979073E-03 -3.874998183921E-03
  1.603533545229E-03  3.875044319266E-03 -5.624096393596E-03
  5.624118439870E-03 -1.603522269640E-03 -3.875004427574E-03
  3.875023777406E-03  1.603503815116E-03 -5.624088923092E-03
  4.600132675140E-03  4.600130988770E-03 -6.236227248170E-03
 -3.106909976570E-03 -3.106932364309E-03  2.128354903179E-03
 -1.991710568902E-03 -1.991711140042E-03  1.850239140665E-03
  1.991698734324E-03  1.991662937119E-03 -1.850262356315E-03
  6.152721162914E-03 -9.493603983505E-03  2.992425661880E-03
 -6.152768731413E-03 -2.992406146462E-03  9.493601974666E-03
 -9.493605580399E-03  6.152729760320E-03  2.992417595121E-03
 -2.992404670706E-03 -6.152754591785E-03  9.493593742952E-03
  7.186449418578E-03  7.186419245815E-03  8.087047308187E-03
 -1.880145531470E-03 -1.880172175675E-03  1.394827075396E-02
 -1.991648903685E-03  1.850225945848E-03 -1.991693096320E-03
  1.991668934297E-03 -1.850222455700E-03  1.991653123752E-03
  6.152731776460E-03  2.992407729033E-03 -9.493610794840E-03
 -6.152779221973E-03  9.493589234297E-03 -2.992394844758E-03
  7.186448650934E-03  8.087046631630E-03  7.186446356336E-03
 -1.880144907550E-03  1.394826848575E-02 -1.880167915507E-03
 -9.493580565567E-03  2.992390648612E-03  6.152735157532E-03
 -2.992428665177E-03  9.493592997004E-03 -6.152758994621E-03
  1.850254160992E-03 -1.991661243942E-03 -1.991690170069E-03
 -1.850234521481E-03  1.991674036258E-03  1.991687913000E-03
  8.087042230342E-03  7.186424567150E-03  7.186427217067E-03
  1.394825025982E-02 -1.880142968739E-03 -1.880146779072E-03
  2.992397461027E-03  6.152734517164E-03 -9.493602709697E-03
  9.493585929538E-03 -6.152757733304E-03 -2.992388395905E-03
  2.992399486803E-03 -9.493590926898E-03  6.152713624572E-03
  9.493572824665E-03 -2.992395035121E-03 -6.152756835438E-03
  7.726420210111E-03  7.726443470772E-03  7.726445099109E-03
 -7.726527716399E-03 -7.726431040411E-03 -7.726459823648E-03
 -2.128251968250E-03  3.106980531941E-03  3.106969009149E-03
  6.236136015636E-03 -4.600158862725E-03 -4.600169028500E-03
  3.107030516565E-03 -2.128371165025E-03  3.106983489227E-03
 -4.600128224382E-03  6.236207230806E-03 -4.600117138690E-03
  3.106961838278E-03  3.106974031676E-03 -2.128335100190E-03
 -4.600101237014E-03 -4.600109442496E-03  6.236184928933E-03
 -6.998559251272E-08 -5.173365616704E-08 -5.931369657289E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.043296235550E-07 -3.792484709330E-08 -1.055211615985E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.139482904667E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.595105193771E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.139482904667E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.298318447513E-03 -1.351607269093E-04 -1.351607330802E-04
 -1.351607240824E-04 -2.298318447509E-03 -1.351607176705E-04
 -1.351607318725E-04 -1.351607168146E-04 -2.298318438387E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.340575248357E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.298374169042E-03 -1.351581665151E-04 -1.351581726815E-04
 -1.351581636882E-04 -2.298374169038E-03 -1.351581572705E-04
 -1.351581714737E-04 -1.351581564146E-04 -2.298374159917E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.340583505426E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="53">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00022598                               "
     y3="    0.00022599                               "
     z3="    0.00022598                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35727402                               "
     y3="    1.35727402                               "
     z3="    1.35727402                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00133157                               "
     y3="    2.71483403                               "
     z3="    2.71483403                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36055928                               "
     y3="    4.06942035                               "
     z3="    4.06942035                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71483403                               "
     y3="   -0.00133157                               "
     z3="    2.71483403                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06942035                               "
     y3="    1.36055928                               "
     z3="    4.06942035                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71483403                               "
     y3="    2.71483403                               "
     z3="   -0.00133157                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06942035                               "
     y3="    4.06942035                               "
     z3="    1.36055928                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42800381                               "
     y3="    0.01035027                               "
     z3="    0.01035027                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78949619                               "
     y3="    1.34714973                               "
     z3="    1.34714973                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42797967                               "
     y3="    2.68797636                               "
     z3="    2.68797636                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80084244                               "
     y3="    4.01396496                               "
     z3="    4.01396496                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14354487                               "
     y3="    0.00114656                               "
     z3="    2.71315527                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50434473                               "
     y3="    1.35635344                               "
     z3="    4.07395513                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14354487                               "
     y3="    2.71315527                               "
     z3="    0.00114656                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50434473                               "
     y3="    4.07395513                               "
     z3="    1.35635344                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01035027                               "
     y3="    5.42800381                               "
     z3="    0.01035027                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34714973                               "
     y3="    6.78949619                               "
     z3="    1.34714973                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00114656                               "
     y3="    8.14354487                               "
     z3="    2.71315527                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35635344                               "
     y3="    9.50434473                               "
     z3="    4.07395513                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68797636                               "
     y3="    5.42797967                               "
     z3="    2.68797636                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01396496                               "
     y3="    6.80084244                               "
     z3="    4.01396496                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71315527                               "
     y3="    8.14354487                               "
     z3="    0.00114656                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07395513                               "
     y3="    9.50434473                               "
     z3="    1.35635344                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01035027                               "
     y3="    0.01035027                               "
     z3="    5.42800381                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34714973                               "
     y3="    1.34714973                               "
     z3="    6.78949619                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00114656                               "
     y3="    2.71315527                               "
     z3="    8.14354487                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35635344                               "
     y3="    4.07395513                               "
     z3="    9.50434473                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71315527                               "
     y3="    0.00114656                               "
     z3="    8.14354487                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07395513                               "
     y3="    1.35635344                               "
     z3="    9.50434473                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68797636                               "
     y3="    2.68797636                               "
     z3="    5.42797967                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01396496                               "
     y3="    4.01396496                               "
     z3="    6.80084244                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42800420                               "
     y3="    5.42800420                               "
     z3="    0.00613957                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78949580                               "
     y3="    6.78949580                               "
     z3="    1.35136043                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43626485                               "
     y3="    8.14397607                               "
     z3="    2.70926752                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78123516                               "
     y3="    9.50823248                               "
     z3="    4.07352393                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14397607                               "
     y3="    5.43626485                               "
     z3="    2.70926752                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50823248                               "
     y3="    6.78123515                               "
     z3="    4.07352393                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14807965                               "
     y3="    8.14807965                               "
     z3="   -0.00305928                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50266597                               "
     y3="    9.50266597                               "
     z3="    1.35883157                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42800420                               "
     y3="    0.00613957                               "
     z3="    5.42800420                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78949580                               "
     y3="    1.35136043                               "
     z3="    6.78949580                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43626485                               "
     y3="    2.70926752                               "
     z3="    8.14397607                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78123516                               "
     y3="    4.07352393                               "
     z3="    9.50823248                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14807965                               "
     y3="   -0.00305928                               "
     z3="    8.14807965                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50266597                               "
     y3="    1.35883157                               "
     z3="    9.50266597                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14397607                               "
     y3="    2.70926752                               "
     z3="    5.43626485                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50823248                               "
     y3="    4.07352393                               "
     z3="    6.78123515                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00613957                               "
     y3="    5.42800420                               "
     z3="    5.42800420                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35136043                               "
     y3="    6.78949580                               "
     z3="    6.78949580                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00305928                               "
     y3="    8.14807965                               "
     z3="    8.14807965                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35883157                               "
     y3="    9.50266597                               "
     z3="    9.50266597                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70926752                               "
     y3="    5.43626485                               "
     z3="    8.14397607                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07352393                               "
     y3="    6.78123516                               "
     z3="    9.50823248                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70926752                               "
     y3="    8.14397607                               "
     z3="    5.43626485                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07352393                               "
     y3="    9.50823248                               "
     z3="    6.78123515                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16077755                               "
     y3="    5.16077755                               "
     z3="    5.16077755                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05672243                               "
     y3="    7.05672242                               "
     z3="    7.05672243                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41665756                               "
     y3="    8.20353504                               "
     z3="    8.20353504                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78952033                               "
     y3="    9.52952364                               "
     z3="    9.52952364                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20353504                               "
     y3="    5.41665756                               "
     z3="    8.20353504                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52952364                               "
     y3="    6.78952033                               "
     z3="    9.52952364                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20353504                               "
     y3="    8.20353504                               "
     z3="    5.41665756                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52952364                               "
     y3="    9.52952364                               "
     z3="    6.78952033                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8782731                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007603                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0487428                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8799667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9146241                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3246983                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8685098                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0024949                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1702352                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8766152                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9112726                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3495465                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8811177                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019768                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003600                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8802874                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9149447                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3300551                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8802875                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000135                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000878                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8802875                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9149448                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3299970                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.880287                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.914945                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.243281                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.329997                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -6.430305966472E-03 -6.430313218815E-03 -6.430307574882E-03
  6.430286698254E-03  6.430304158671E-03  6.430328968254E-03
 -1.267027516104E-02  1.517070447425E-03  1.517051624602E-03
 -7.178642721189E-03 -6.988832890709E-03 -6.988824076038E-03
  1.517066440520E-03 -1.267027959525E-02  1.517077505216E-03
 -6.988821467600E-03 -7.178663787388E-03 -6.988823582430E-03
  1.517048795657E-03  1.517073284214E-03 -1.267032921442E-02
 -6.988815337169E-03 -6.988817696626E-03 -7.178635920942E-03
  7.440673025296E-03 -5.019697906987E-03 -5.019725155359E-03
 -7.440694313194E-03  5.019699385195E-03  5.019721541686E-03
 -9.146213471431E-03  3.285884509595E-03  3.285870994011E-03
  1.394055024964E-03 -3.205184953954E-03 -3.205185689469E-03
 -4.801524463475E-03  6.868022342359E-04  4.810945659102E-03
 -4.810939068384E-03 -6.868202855442E-04  4.801561862329E-03
 -4.801569338432E-03  4.810967527586E-03  6.867791718528E-04
 -4.810903722773E-03  4.801559813370E-03 -6.868175221551E-04
 -5.019751298403E-03  7.440682319616E-03 -5.019728863062E-03
  5.019700891222E-03 -7.440704538822E-03  5.019742059959E-03
  6.868139874867E-04 -4.801544361303E-03  4.810939867546E-03
 -6.868263804333E-04 -4.810993061581E-03  4.801536206403E-03
  3.285866185952E-03 -9.146220488411E-03  3.285878116092E-03
 -3.205192632443E-03  1.394030884555E-03 -3.205187996097E-03
  4.810955675311E-03 -4.801524478645E-03  6.868170640477E-04
  4.801558444501E-03 -4.810975419535E-03 -6.868251752143E-04
 -5.019764437994E-03 -5.019730912425E-03  7.440672027158E-03
  5.019739234524E-03  5.019713967085E-03 -7.440668956153E-03
  6.868210228312E-04  4.810950948418E-03 -4.801562749033E-03
 -6.867989718112E-04  4.801527063554E-03 -4.810961248294E-03
  4.810958754817E-03  6.868351283666E-04 -4.801571815536E-03
  4.801545215946E-03 -6.868337407298E-04 -4.810972209847E-03
  3.285885215934E-03  3.285912006804E-03 -9.146209462793E-03
 -3.205197646463E-03 -3.205208214904E-03  1.393973393624E-03
 -2.248676232352E-03 -2.248664346661E-03  2.727489669326E-03
  2.248725957203E-03  2.248661766455E-03 -2.727518641374E-03
 -6.947325966283E-03 -1.976703811023E-04  1.128023039108E-02
  6.947244725601E-03 -1.128020492695E-02  1.977088202766E-04
 -1.977173153843E-04 -6.947279499535E-03  1.128022299202E-02
 -1.128020009548E-02  6.947277042341E-03  1.976841807167E-04
  6.988817279529E-03  6.988830348617E-03  7.178651323364E-03
 -1.517071945976E-03 -1.517060998439E-03  1.267030749186E-02
 -2.248681226984E-03  2.727481693774E-03 -2.248683534408E-03
  2.248694662616E-03 -2.727490161384E-03  2.248685766723E-03
 -6.947279283963E-03  1.128023011317E-02 -1.976927156631E-04
  6.947269283491E-03  1.976902275602E-04 -1.128016891829E-02
  6.988810324069E-03  7.178626795661E-03  6.988820491757E-03
 -1.517071197802E-03  1.267030902449E-02 -1.517052711158E-03
 -1.977018953081E-04  1.128021731481E-02 -6.947302258331E-03
 -1.128020453787E-02  1.976802297783E-04  6.947311030384E-03
  2.727513425216E-03 -2.248681334122E-03 -2.248696741297E-03
 -2.727488122496E-03  2.248669036505E-03  2.248686283331E-03
  7.178621801092E-03  6.988811516381E-03  6.988806240851E-03
  1.267030662123E-02 -1.517074680317E-03 -1.517058399629E-03
  1.128021119154E-02 -6.947272989529E-03 -1.976924690506E-04
  1.976954364580E-04  6.947236541000E-03 -1.128018806939E-02
  1.128021261240E-02 -1.977067789104E-04 -6.947312371177E-03
  1.977111526237E-04 -1.128018678401E-02  6.947269556246E-03
  6.266690945919E-03  6.266704051051E-03  6.266685657678E-03
 -6.266764068677E-03 -6.266693786249E-03 -6.266722979465E-03
 -1.393926675803E-03  3.205198869404E-03  3.205193194658E-03
  9.146213608933E-03 -3.285903853161E-03 -3.285898785504E-03
  3.205219516563E-03 -1.393969928228E-03  3.205190956874E-03
 -3.285892471949E-03  9.146213707625E-03 -3.285890662858E-03
  3.205224771810E-03  3.205211585698E-03 -1.393930440587E-03
 -3.285907265782E-03 -3.285900037170E-03  9.146202211697E-03
 -4.955412783583E-08 -4.673315967570E-08 -3.740070375342E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.632543982529E-08 -8.922754229834E-08 -1.419898824556E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.126703292144E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.579247835576E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.126703292144E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.309788149396E-03 -1.313164178068E-04 -1.313164118482E-04
 -1.313164161409E-04 -2.309788153559E-03 -1.313164095932E-04
 -1.313164090193E-04 -1.313164101237E-04 -2.309788133656E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342274880668E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.309849228882E-03 -1.313115377617E-04 -1.313115317931E-04
 -1.313115360958E-04 -2.309849233033E-03 -1.313115295351E-04
 -1.313115289642E-04 -1.313115300656E-04 -2.309849213143E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.342283931703E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="54">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00011828                               "
     y3="    0.00011828                               "
     z3="    0.00011828                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35738172                               "
     y3="    1.35738172                               "
     z3="    1.35738172                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00209291                               "
     y3="    2.71475455                               "
     z3="    2.71475455                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36021686                               "
     y3="    4.06916895                               "
     z3="    4.06916895                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71475455                               "
     y3="   -0.00209291                               "
     z3="    2.71475455                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06916894                               "
     y3="    1.36021686                               "
     z3="    4.06916894                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71475455                               "
     y3="    2.71475455                               "
     z3="   -0.00209291                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06916895                               "
     y3="    4.06916895                               "
     z3="    1.36021686                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42841858                               "
     y3="    0.01002765                               "
     z3="    0.01002765                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78908142                               "
     y3="    1.34747235                               "
     z3="    1.34747235                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42786184                               "
     y3="    2.68841656                               "
     z3="    2.68841656                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80082869                               "
     y3="    4.01430583                               "
     z3="    4.01430583                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14303631                               "
     y3="    0.00105827                               "
     z3="    2.71370140                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50379860                               "
     y3="    1.35644173                               "
     z3="    4.07446369                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14303631                               "
     y3="    2.71370140                               "
     z3="    0.00105828                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50379860                               "
     y3="    4.07446369                               "
     z3="    1.35644173                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01002765                               "
     y3="    5.42841858                               "
     z3="    0.01002765                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34747234                               "
     y3="    6.78908142                               "
     z3="    1.34747234                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00105827                               "
     y3="    8.14303631                               "
     z3="    2.71370140                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35644173                               "
     y3="    9.50379860                               "
     z3="    4.07446369                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68841655                               "
     y3="    5.42786184                               "
     z3="    2.68841655                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01430583                               "
     y3="    6.80082869                               "
     z3="    4.01430582                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71370140                               "
     y3="    8.14303631                               "
     z3="    0.00105827                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07446369                               "
     y3="    9.50379860                               "
     z3="    1.35644173                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01002765                               "
     y3="    0.01002765                               "
     z3="    5.42841858                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34747234                               "
     y3="    1.34747234                               "
     z3="    6.78908142                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00105827                               "
     y3="    2.71370140                               "
     z3="    8.14303631                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35644172                               "
     y3="    4.07446369                               "
     z3="    9.50379860                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71370140                               "
     y3="    0.00105827                               "
     z3="    8.14303631                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07446369                               "
     y3="    1.35644173                               "
     z3="    9.50379860                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68841655                               "
     y3="    2.68841655                               "
     z3="    5.42786184                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01430583                               "
     y3="    4.01430583                               "
     z3="    6.80082869                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42797513                               "
     y3="    5.42797512                               "
     z3="    0.00614514                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78952488                               "
     y3="    6.78952488                               "
     z3="    1.35135486                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43643011                               "
     y3="    8.14358542                               "
     z3="    2.70981774                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78106989                               "
     y3="    9.50768225                               "
     z3="    4.07391458                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14358542                               "
     y3="    5.43643011                               "
     z3="    2.70981775                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50768225                               "
     y3="    6.78106989                               "
     z3="    4.07391458                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14833105                               "
     y3="    8.14833106                               "
     z3="   -0.00271686                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50274545                               "
     y3="    9.50274545                               "
     z3="    1.35959291                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42797513                               "
     y3="    0.00614514                               "
     z3="    5.42797512                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78952488                               "
     y3="    1.35135486                               "
     z3="    6.78952487                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43643011                               "
     y3="    2.70981775                               "
     z3="    8.14358542                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78106990                               "
     y3="    4.07391458                               "
     z3="    9.50768225                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14833106                               "
     y3="   -0.00271686                               "
     z3="    8.14833106                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50274545                               "
     y3="    1.35959291                               "
     z3="    9.50274545                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14358543                               "
     y3="    2.70981775                               "
     z3="    5.43643011                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50768226                               "
     y3="    4.07391458                               "
     z3="    6.78106989                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00614514                               "
     y3="    5.42797512                               "
     z3="    5.42797512                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35135486                               "
     y3="    6.78952487                               "
     z3="    6.78952487                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00271686                               "
     y3="    8.14833106                               "
     z3="    8.14833106                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35959291                               "
     y3="    9.50274545                               "
     z3="    9.50274545                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70981775                               "
     y3="    5.43643011                               "
     z3="    8.14358542                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07391458                               "
     y3="    6.78106989                               "
     z3="    9.50768225                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70981775                               "
     y3="    8.14358542                               "
     z3="    5.43643011                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07391458                               "
     y3="    9.50768225                               "
     z3="    6.78106989                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16111785                               "
     y3="    5.16111785                               "
     z3="    5.16111784                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05638213                               "
     y3="    7.05638212                               "
     z3="    7.05638212                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41667132                               "
     y3="    8.20319417                               "
     z3="    8.20319417                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78963816                               "
     y3="    9.52908344                               "
     z3="    9.52908344                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20319417                               "
     y3="    5.41667132                               "
     z3="    8.20319417                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52908345                               "
     y3="    6.78963816                               "
     z3="    9.52908345                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20319417                               "
     y3="    8.20319417                               "
     z3="    5.41667132                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52908345                               "
     y3="    9.52908345                               "
     z3="    6.78963816                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10875000                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8777716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007032                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0518400                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8801545                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9148118                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3245633                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8670859                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025595                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1806494                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8763329                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9109902                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3508754                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8814696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020345                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003335                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8805222                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9151795                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3302139                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8805224                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000199                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001056                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8805223                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9151796                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3301513                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.880522                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915180                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.247753                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330151                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.115439418710E-03 -4.115441236659E-03 -4.115417338304E-03
  4.115388652627E-03  4.115451930132E-03  4.115434558478E-03
 -1.452004659568E-02  7.540880899382E-05  7.541464401476E-05
 -6.507118758880E-03 -6.168621068089E-03 -6.168625832563E-03
  7.542785551096E-05 -1.452007484955E-02  7.540714982379E-05
 -6.168586878795E-03 -6.507144349263E-03 -6.168592741868E-03
  7.543320289470E-05  7.543433360035E-05 -1.452005578104E-02
 -6.168626654128E-03 -6.168634500637E-03 -6.507145877484E-03
  4.562796040492E-03 -2.707694028555E-03 -2.707680328053E-03
 -4.562791351641E-03  2.707699509085E-03  2.707690420215E-03
 -1.188758872805E-02  2.077216718584E-03  2.077207642431E-03
 -9.215700824466E-04 -3.451443168386E-03 -3.451386164729E-03
 -5.426650225963E-03  2.650043448393E-03  3.624690851961E-03
 -3.624681979681E-03 -2.650011720171E-03  5.426654285666E-03
 -5.426676564448E-03  3.624678985238E-03  2.650033673900E-03
 -3.624652708018E-03  5.426648111495E-03 -2.650017390924E-03
 -2.707690157572E-03  4.562744136862E-03 -2.707711049325E-03
  2.707705173639E-03 -4.562834041153E-03  2.707679765184E-03
  2.649980620668E-03 -5.426622996432E-03  3.624681939376E-03
 -2.650022221515E-03 -3.624681860448E-03  5.426672918458E-03
  2.077224849458E-03 -1.188754006595E-02  2.077244298927E-03
 -3.451456360792E-03 -9.216057469886E-04 -3.451460338309E-03
  3.624699141010E-03 -5.426620846981E-03  2.650018261390E-03
  5.426626845448E-03 -3.624661557889E-03 -2.650016051453E-03
 -2.707679483869E-03 -2.707686583890E-03  4.562755516493E-03
  2.707690382969E-03  2.707679983328E-03 -4.562822210257E-03
  2.650014302199E-03  3.624674716281E-03 -5.426659895978E-03
 -2.650037053795E-03  5.426658296919E-03 -3.624668992470E-03
  3.624707588107E-03  2.650002546258E-03 -5.426616858639E-03
  5.426637101496E-03 -2.650007589460E-03 -3.624697076446E-03
  2.077260326647E-03  2.077265292933E-03 -1.188753251630E-02
 -3.451434365715E-03 -3.451440015305E-03 -9.216264335279E-04
 -2.016257153945E-03 -2.016240065230E-03  1.836349874257E-03
  2.016265313238E-03  2.016209526879E-03 -1.836393212638E-03
 -1.486416374540E-04 -3.505501277287E-03 -3.577923962535E-04
  1.486140766115E-04  3.578442668595E-04  3.505540653747E-03
 -3.505548296511E-03 -1.486271418886E-04 -3.578554992563E-04
  3.578360535484E-04  1.486165186435E-04  3.505552769595E-03
  6.168634423991E-03  6.168639480074E-03  6.507138025637E-03
 -7.539212907981E-05 -7.543787268814E-05  1.452003578101E-02
 -2.016280618492E-03  1.836374485853E-03 -2.016275448973E-03
  2.016270464789E-03 -1.836375542633E-03  2.016269927885E-03
 -1.486420077151E-04 -3.578226676041E-04 -3.505553511018E-03
  1.486406607804E-04  3.505527785812E-03  3.578575486941E-04
  6.168620220241E-03  6.507138267436E-03  6.168604108494E-03
 -7.537623153192E-05  1.452010011554E-02 -7.539820980642E-05
 -3.505536454162E-03 -3.578224624038E-04 -1.486338767549E-04
  3.577902068286E-04  3.505528446872E-03  1.486439926011E-04
  1.836384499846E-03 -2.016234703811E-03 -2.016251292638E-03
 -1.836378427884E-03  2.016263707285E-03  2.016270427790E-03
  6.507161307725E-03  6.168614888354E-03  6.168609747523E-03
  1.452008590430E-02 -7.540200148392E-05 -7.539197848367E-05
 -3.578372941436E-04 -1.486402056584E-04 -3.505532138782E-03
  3.505546668893E-03  1.486057058511E-04  3.578432878404E-04
 -3.578415112996E-04 -3.505544402795E-03 -1.486412540015E-04
  3.505549518297E-03  3.578296704343E-04  1.486152892602E-04
  3.357720513148E-03  3.357766636556E-03  3.357752957364E-03
 -3.357765847348E-03 -3.357710794988E-03 -3.357742225381E-03
  9.216016058783E-04  3.451466453001E-03  3.451455073476E-03
  1.188757786220E-02 -2.077249931866E-03 -2.077244741004E-03
  3.451504662279E-03  9.215480217786E-04  3.451521912091E-03
 -2.077259082281E-03  1.188757201265E-02 -2.077225472866E-03
  3.451499669478E-03  3.451516039372E-03  9.215995645370E-04
 -2.077267769443E-03 -2.077253107074E-03  1.188755332469E-02
 -9.887062403587E-08 -9.245054303647E-08 -9.380463532065E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.279362549205E-08  4.799358748335E-08  4.225264271263E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.145201001155E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.465155638558E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.145201001155E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303436705429E-03 -1.337363395368E-04 -1.337363342257E-04
 -1.337363376660E-04 -2.303436710225E-03 -1.337363350830E-04
 -1.337363344919E-04 -1.337363375906E-04 -2.303436685625E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341333694732E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303502314169E-03 -1.337298380606E-04 -1.337298327293E-04
 -1.337298361898E-04 -2.303502318957E-03 -1.337298335887E-04
 -1.337298329955E-04 -1.337298360964E-04 -2.303502294377E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341343416933E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="55">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00005361                               "
     y3="   -0.00005361                               "
     z3="   -0.00005361                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35755361                               "
     y3="    1.35755361                               "
     z3="    1.35755361                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00307357                               "
     y3="    2.71467734                               "
     z3="    2.71467734                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35977529                               "
     y3="    4.06882319                               "
     z3="    4.06882319                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71467734                               "
     y3="   -0.00307357                               "
     z3="    2.71467734                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06882318                               "
     y3="    1.35977530                               "
     z3="    4.06882319                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71467734                               "
     y3="    2.71467734                               "
     z3="   -0.00307357                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06882319                               "
     y3="    4.06882319                               "
     z3="    1.35977530                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42890364                               "
     y3="    0.00966326                               "
     z3="    0.00966326                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78859637                               "
     y3="    1.34783674                               "
     z3="    1.34783674                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42756336                               "
     y3="    2.68888779                               "
     z3="    2.68888779                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80080215                               "
     y3="    4.01459259                               "
     z3="    4.01459259                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14244654                               "
     y3="    0.00100989                               "
     z3="    2.71430196                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50319804                               "
     y3="    1.35649011                               "
     z3="    4.07505346                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14244654                               "
     y3="    2.71430196                               "
     z3="    0.00100990                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50319804                               "
     y3="    4.07505346                               "
     z3="    1.35649011                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00966325                               "
     y3="    5.42890363                               "
     z3="    0.00966326                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34783674                               "
     y3="    6.78859636                               "
     z3="    1.34783674                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00100989                               "
     y3="    8.14244654                               "
     z3="    2.71430196                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35649011                               "
     y3="    9.50319804                               "
     z3="    4.07505346                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68888779                               "
     y3="    5.42756336                               "
     z3="    2.68888779                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01459259                               "
     y3="    6.80080215                               "
     z3="    4.01459259                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71430196                               "
     y3="    8.14244654                               "
     z3="    0.00100989                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07505346                               "
     y3="    9.50319804                               "
     z3="    1.35649011                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00966326                               "
     y3="    0.00966326                               "
     z3="    5.42890363                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34783674                               "
     y3="    1.34783674                               "
     z3="    6.78859636                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00100989                               "
     y3="    2.71430195                               "
     z3="    8.14244654                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35649010                               "
     y3="    4.07505346                               "
     z3="    9.50319804                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71430196                               "
     y3="    0.00100989                               "
     z3="    8.14244654                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07505346                               "
     y3="    1.35649011                               "
     z3="    9.50319804                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68888779                               "
     y3="    2.68888779                               "
     z3="    5.42756336                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01459259                               "
     y3="    4.01459259                               "
     z3="    6.80080215                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42791504                               "
     y3="    5.42791504                               "
     z3="    0.00617942                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78958496                               "
     y3="    6.78958496                               "
     z3="    1.35132058                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43658859                               "
     y3="    8.14314421                               "
     z3="    2.71036720                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78091141                               "
     y3="    9.50713280                               "
     z3="    4.07435579                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14314421                               "
     y3="    5.43658859                               "
     z3="    2.71036720                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50713280                               "
     y3="    6.78091141                               "
     z3="    4.07435579                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14867681                               "
     y3="    8.14867681                               "
     z3="   -0.00227529                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50282266                               "
     y3="    9.50282266                               "
     z3="    1.36057357                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42791504                               "
     y3="    0.00617942                               "
     z3="    5.42791504                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78958496                               "
     y3="    1.35132058                               "
     z3="    6.78958496                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43658859                               "
     y3="    2.71036720                               "
     z3="    8.14314421                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78091141                               "
     y3="    4.07435579                               "
     z3="    9.50713280                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14867682                               "
     y3="   -0.00227529                               "
     z3="    8.14867682                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50282266                               "
     y3="    1.36057357                               "
     z3="    9.50282266                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14314421                               "
     y3="    2.71036720                               "
     z3="    5.43658859                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50713280                               "
     y3="    4.07435579                               "
     z3="    6.78091141                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00617942                               "
     y3="    5.42791504                               "
     z3="    5.42791504                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35132058                               "
     y3="    6.78958496                               "
     z3="    6.78958496                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00227529                               "
     y3="    8.14867682                               "
     z3="    8.14867682                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36057357                               "
     y3="    9.50282266                               "
     z3="    9.50282266                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71036720                               "
     y3="    5.43658859                               "
     z3="    8.14314421                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07435579                               "
     y3="    6.78091141                               "
     z3="    9.50713280                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71036720                               "
     y3="    8.14314421                               "
     z3="    5.43658859                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07435579                               "
     y3="    9.50713280                               "
     z3="    6.78091141                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16151019                               "
     y3="    5.16151020                               "
     z3="    5.16151019                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05598977                               "
     y3="    7.05598977                               "
     z3="    7.05598977                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41669785                               "
     y3="    8.20290740                               "
     z3="    8.20290740                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78993664                               "
     y3="    9.52861221                               "
     z3="    9.52861220                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20290741                               "
     y3="    5.41669785                               "
     z3="    8.20290740                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52861221                               "
     y3="    6.78993664                               "
     z3="    9.52861221                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20290740                               "
     y3="    8.20290740                               "
     z3="    5.41669785                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52861221                               "
     y3="    9.52861221                               "
     z3="    6.78993664                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10874999                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8774233                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009208                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0519528                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8802999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9149573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3245164                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8664809                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025298                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1817712                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8762587                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9109160                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3509047                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816899                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020214                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004115                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8806886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9153459                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3301268                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8806889                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000216                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001266                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8806888                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9153461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3300626                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.880689                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915346                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.252504                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330063                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.506562485941E-04 -4.506526036249E-04 -4.506500238633E-04
  4.506602992624E-04  4.506660433063E-04  4.506521525630E-04
 -1.221841166767E-02 -2.606853210296E-03 -2.606848059231E-03
 -5.743560510492E-03 -4.988893718088E-03 -4.988907983187E-03
 -2.606860072319E-03 -1.221840666919E-02 -2.606834965278E-03
 -4.988850617106E-03 -5.743568357244E-03 -4.988910184116E-03
 -2.606839323908E-03 -2.606854412802E-03 -1.221840633409E-02
 -4.988900719191E-03 -4.988933265184E-03 -5.743563897103E-03
 -8.040763088925E-03  7.194119988107E-03  7.194125321776E-03
  8.040681215668E-03 -7.194127338851E-03 -7.194098586379E-03
 -1.339699368430E-02  4.888939543467E-04  4.888800513451E-04
 -5.732968125438E-03 -4.255594444331E-03 -4.255571622719E-03
 -7.121162333978E-03  4.411545935525E-03  2.294105504094E-03
 -2.294108067857E-03 -4.411569236758E-03  7.121159581944E-03
 -7.121124007972E-03  2.294110198112E-03  4.411534236904E-03
 -2.294115388709E-03  7.121147425461E-03 -4.411565104329E-03
  7.194118861420E-03 -8.040735435893E-03  7.194120864590E-03
 -7.194130850237E-03  8.040741479019E-03 -7.194119359809E-03
  4.411582760596E-03 -7.121185175896E-03  2.294093055310E-03
 -4.411564096876E-03 -2.294101682625E-03  7.121145540967E-03
  4.889260641805E-04 -1.339697370221E-02  4.889128045210E-04
 -4.255600169643E-03 -5.733014583619E-03 -4.255604961992E-03
  2.294074174700E-03 -7.121150431604E-03  4.411573983701E-03
  7.121168148753E-03 -2.294081890108E-03 -4.411583945334E-03
  7.194124944996E-03  7.194119829623E-03 -8.040773449505E-03
 -7.194101881255E-03 -7.194108882343E-03  8.040720062940E-03
  4.411553061784E-03  2.294092012457E-03 -7.121155563215E-03
 -4.411559396289E-03  7.121134367421E-03 -2.294111060802E-03
  2.294100310376E-03  4.411584142481E-03 -7.121171125967E-03
  7.121140519992E-03 -4.411574441353E-03 -2.294101519106E-03
  4.888805689111E-04  4.888987480714E-04 -1.339696624340E-02
 -4.255624982607E-03 -4.255607809325E-03 -5.732948470099E-03
 -1.728016420518E-03 -1.727982047822E-03  5.408839349218E-04
  1.728022229173E-03  1.727988471264E-03 -5.408657213968E-04
  7.737646795430E-03 -7.019958413722E-03 -1.131159038674E-02
 -7.737612517163E-03  1.131159250892E-02  7.019982956777E-03
 -7.019973945074E-03  7.737681742852E-03 -1.131160719031E-02
  1.131157617300E-02 -7.737625095146E-03  7.019981688457E-03
  4.988879657497E-03  4.988916333088E-03  5.743571606305E-03
  2.606836064165E-03  2.606876922264E-03  1.221842635446E-02
 -1.728021700079E-03  5.408897889892E-04 -1.728049786588E-03
  1.728052396087E-03 -5.408831237211E-04  1.728019783572E-03
  7.737657521911E-03 -1.131157621793E-02 -7.019967840247E-03
 -7.737593359104E-03  7.019960757201E-03  1.131156311247E-02
  4.988834579440E-03  5.743589554989E-03  4.988879137836E-03
  2.606868401995E-03  1.221842669335E-02  2.606862329268E-03
 -7.020001882445E-03 -1.131158773360E-02  7.737637926177E-03
  1.131159693519E-02  7.019946841412E-03 -7.737630407154E-03
  5.408638870001E-04 -1.728004032752E-03 -1.728009434200E-03
 -5.408827526656E-04  1.728017685940E-03  1.727999676592E-03
  5.743595091411E-03  4.988863529883E-03  4.988872624697E-03
  1.221842932179E-02  2.606857725233E-03  2.606845341730E-03
 -1.131156493126E-02  7.737649298258E-03 -7.019968071503E-03
  7.019982628052E-03 -7.737626824786E-03  1.131156575093E-02
 -1.131159969849E-02 -7.019961245999E-03  7.737649534446E-03
  7.019972307847E-03  1.131156792025E-02 -7.737600908244E-03
 -3.521085455505E-04 -3.520923267941E-04 -3.521306163292E-04
  3.522185102689E-04  3.522217072868E-04  3.522202450456E-04
  5.732933074238E-03  4.255571478346E-03  4.255590019398E-03
  1.339701567903E-02 -4.888951208807E-04 -4.888660696809E-04
  4.255569903808E-03  5.732949515120E-03  4.255591843673E-03
 -4.888843550611E-04  1.339700606317E-02 -4.888887599070E-04
  4.255598957925E-03  4.255606161378E-03  5.732944951748E-03
 -4.888763730083E-04 -4.888926374647E-04  1.339699978163E-02
 -8.089538609618E-08 -6.806691783066E-08 -8.969067052365E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.843672710670E-08  9.464424961401E-08 -4.558169599650E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.133970156790E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.631122331204E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.133970156790E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303190694418E-03 -1.345664051484E-04 -1.345664026164E-04
 -1.345664046965E-04 -2.303190696936E-03 -1.345664131530E-04
 -1.345664021942E-04 -1.345664172117E-04 -2.303190678218E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341297239771E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.303261213290E-03 -1.345583615891E-04 -1.345583590265E-04
 -1.345583611372E-04 -2.303261215795E-03 -1.345583695791E-04
 -1.345583586043E-04 -1.345583736378E-04 -2.303261197092E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.341307689576E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="56">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00023455                               "
     y3="   -0.00023455                               "
     z3="   -0.00023455                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35773455                               "
     y3="    1.35773455                               "
     z3="    1.35773455                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00424160                               "
     y3="    2.71456203                               "
     z3="    2.71456203                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35924582                               "
     y3="    4.06840062                               "
     z3="    4.06840062                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71456203                               "
     y3="   -0.00424160                               "
     z3="    2.71456203                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06840061                               "
     y3="    1.35924582                               "
     z3="    4.06840062                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71456203                               "
     y3="    2.71456203                               "
     z3="   -0.00424160                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06840062                               "
     y3="    4.06840062                               "
     z3="    1.35924582                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42927235                               "
     y3="    0.00940373                               "
     z3="    0.00940373                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78822765                               "
     y3="    1.34809626                               "
     z3="    1.34809626                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42706027                               "
     y3="    2.68936648                               "
     z3="    2.68936648                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80069071                               "
     y3="    4.01481363                               "
     z3="    4.01481363                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14174972                               "
     y3="    0.00102838                               "
     z3="    2.71493727                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50256273                               "
     y3="    1.35647162                               "
     z3="    4.07575028                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14174972                               "
     y3="    2.71493727                               "
     z3="    0.00102838                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50256273                               "
     y3="    4.07575028                               "
     z3="    1.35647162                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00940373                               "
     y3="    5.42927234                               "
     z3="    0.00940373                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34809626                               "
     y3="    6.78822765                               "
     z3="    1.34809626                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00102838                               "
     y3="    8.14174972                               "
     z3="    2.71493727                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35647162                               "
     y3="    9.50256273                               "
     z3="    4.07575028                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68936647                               "
     y3="    5.42706027                               "
     z3="    2.68936647                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01481363                               "
     y3="    6.80069071                               "
     z3="    4.01481362                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71493727                               "
     y3="    8.14174973                               "
     z3="    0.00102838                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07575028                               "
     y3="    9.50256273                               "
     z3="    1.35647162                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00940373                               "
     y3="    0.00940373                               "
     z3="    5.42927234                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34809626                               "
     y3="    1.34809626                               "
     z3="    6.78822765                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00102838                               "
     y3="    2.71493727                               "
     z3="    8.14174972                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35647162                               "
     y3="    4.07575028                               "
     z3="    9.50256273                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71493727                               "
     y3="    0.00102838                               "
     z3="    8.14174972                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07575028                               "
     y3="    1.35647162                               "
     z3="    9.50256273                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68936647                               "
     y3="    2.68936647                               "
     z3="    5.42706027                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01481363                               "
     y3="    4.01481363                               "
     z3="    6.80069070                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42782829                               "
     y3="    5.42782829                               "
     z3="    0.00622285                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78967171                               "
     y3="    6.78967171                               "
     z3="    1.35127715                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43686040                               "
     y3="    8.14259840                               "
     z3="    2.71074861                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78063960                               "
     y3="    9.50675139                               "
     z3="    4.07490161                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14259840                               "
     y3="    5.43686040                               "
     z3="    2.71074861                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50675139                               "
     y3="    6.78063960                               "
     z3="    4.07490161                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14909938                               "
     y3="    8.14909939                               "
     z3="   -0.00174582                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50293797                               "
     y3="    9.50293797                               "
     z3="    1.36174160                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42782829                               "
     y3="    0.00622285                               "
     z3="    5.42782829                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78967171                               "
     y3="    1.35127715                               "
     z3="    6.78967171                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43686040                               "
     y3="    2.71074861                               "
     z3="    8.14259839                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78063960                               "
     y3="    4.07490160                               "
     z3="    9.50675139                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14909939                               "
     y3="   -0.00174582                               "
     z3="    8.14909939                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50293797                               "
     y3="    1.36174160                               "
     z3="    9.50293797                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14259840                               "
     y3="    2.71074861                               "
     z3="    5.43686040                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50675139                               "
     y3="    4.07490160                               "
     z3="    6.78063960                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00622285                               "
     y3="    5.42782829                               "
     z3="    5.42782829                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35127715                               "
     y3="    6.78967171                               "
     z3="    6.78967171                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00174582                               "
     y3="    8.14909939                               "
     z3="    8.14909939                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36174160                               "
     y3="    9.50293797                               "
     z3="    9.50293797                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71074861                               "
     y3="    5.43686040                               "
     z3="    8.14259840                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07490161                               "
     y3="    6.78063960                               "
     z3="    9.50675139                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71074861                               "
     y3="    8.14259840                               "
     z3="    5.43686040                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07490161                               "
     y3="    9.50675139                               "
     z3="    6.78063960                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16189871                               "
     y3="    5.16189871                               "
     z3="    5.16189870                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05560126                               "
     y3="    7.05560126                               "
     z3="    7.05560126                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41680930                               "
     y3="    8.20268637                               "
     z3="    8.20268637                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79043973                               "
     y3="    9.52813352                               "
     z3="    9.52813352                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20268638                               "
     y3="    5.41680930                               "
     z3="    8.20268637                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52813352                               "
     y3="    6.79043973                               "
     z3="    9.52813352                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20268637                               "
     y3="    8.20268637                               "
     z3="    5.41680930                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52813352                               "
     y3="    9.52813352                               "
     z3="    6.79043973                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874999                               "
     y3="    6.10874999                               "
     z3="    6.10874999                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8777129                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010073                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0482695                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8804543                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9151116                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3249402                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8676561                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025128                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1701578                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8767100                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9113673                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3495175                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817387                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019261                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004553                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8808119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9154692                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3301052                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8808121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000133                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001449                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8808121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9154694                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3300505                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.880812                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915469                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.257280                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330050                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  3.425664054966E-03  3.425692819206E-03  3.425708939709E-03
 -3.425689542687E-03 -3.425656481698E-03 -3.425683960313E-03
 -9.564759712013E-03 -4.814067826059E-03 -4.814075388186E-03
 -5.291694927493E-03 -3.671075066357E-03 -3.671085561049E-03
 -4.814057336259E-03 -9.564780614906E-03 -4.814061055378E-03
 -3.671050873013E-03 -5.291711924458E-03 -3.671069618421E-03
 -4.814070114384E-03 -4.814094884510E-03 -9.564757471698E-03
 -3.671072012785E-03 -3.671054040863E-03 -5.291685232428E-03
 -6.662614467463E-03  6.202598977642E-03  6.202607239932E-03
  6.662614926161E-03 -6.202626554604E-03 -6.202602062852E-03
 -3.305912659907E-02 -3.031361747482E-02 -3.031362631585E-02
 -8.996232372737E-03 -4.891886764277E-03 -4.891862246288E-03
 -6.071655545299E-03  5.828888218839E-03  1.632889968824E-03
 -1.632888065804E-03 -5.828928228776E-03  6.071591356081E-03
 -6.071646403597E-03  1.632931342857E-03  5.828921161692E-03
 -1.632935627581E-03  6.071600151583E-03 -5.828901745953E-03
  6.202635083919E-03 -6.662609538344E-03  6.202590028678E-03
 -6.202591284562E-03  6.662630969121E-03 -6.202647176533E-03
  5.828911012171E-03 -6.071632538871E-03  1.632915971096E-03
 -5.828912991917E-03 -1.632915449402E-03  6.071597921497E-03
 -3.031356483876E-02 -3.305909100535E-02 -3.031359164209E-02
 -4.891916714392E-03 -8.996242354393E-03 -4.891918567936E-03
  1.632921446230E-03 -6.071687294339E-03  5.828908683909E-03
  6.071604469280E-03 -1.632876862118E-03 -5.828900951876E-03
  6.202606191687E-03  6.202596482002E-03 -6.662616146093E-03
 -6.202579058610E-03 -6.202626955848E-03  6.662629258443E-03
  5.828893241127E-03  1.632921174708E-03 -6.071653669791E-03
 -5.828899831364E-03  6.071624079166E-03 -1.632936169745E-03
  1.632890682059E-03  5.828924768461E-03 -6.071628615628E-03
  6.071629072248E-03 -5.828905170973E-03 -1.632921670379E-03
 -3.031359165900E-02 -3.031360574857E-02 -3.305907292770E-02
 -4.891921473956E-03 -4.891886355441E-03 -8.996255571133E-03
 -8.153604201633E-04 -8.153730003537E-04  2.828380400666E-03
  8.153159681355E-04  8.153953502824E-04 -2.828321292357E-03
  2.000494644369E-03  3.055475268709E-05 -7.676946169308E-03
 -2.000411347731E-03  7.676982938727E-03 -3.061819371626E-05
  3.060566420902E-05  2.000447072349E-03 -7.676973134133E-03
  7.676953731931E-03 -2.000423260253E-03 -3.060254545448E-05
  3.671115722671E-03  3.671073006512E-03  5.291686766643E-03
  4.814058449205E-03  4.814093551545E-03  9.564771962439E-03
 -8.153811487804E-04  2.828378492186E-03 -8.153601571274E-04
  8.153632552883E-04 -2.828363319349E-03  8.153480446688E-04
  2.000447173839E-03 -7.676959363395E-03  3.060851487085E-05
 -2.000391535859E-03 -3.059728408322E-05  7.676931542589E-03
  3.671051686233E-03  5.291666958113E-03  3.671065416592E-03
  4.814071388168E-03  9.564765657325E-03  4.814064749383E-03
  3.055663368973E-05 -7.676932086766E-03  2.000478718050E-03
  7.676977399639E-03 -3.059228619157E-05 -2.000422113861E-03
  2.828345147068E-03 -8.153689536250E-04 -8.153367316776E-04
 -2.828365367689E-03  8.153608559299E-04  8.153383338682E-04
  5.291705070833E-03  3.671066831537E-03  3.671087266460E-03
  9.564779130301E-03  4.814070792579E-03  4.814034528288E-03
 -7.676918799380E-03  2.000432749822E-03  3.060302705353E-05
 -3.063669699585E-05 -2.000395275716E-03  7.676947179020E-03
 -7.676940143810E-03  3.059918577384E-05  2.000454421100E-03
 -3.060800478417E-05  7.676968563675E-03 -2.000434587202E-03
 -3.991527663157E-03 -3.991559771351E-03 -3.991531289384E-03
  3.991647439795E-03  3.991562169734E-03  3.991616818297E-03
  8.996176830013E-03  4.891782501715E-03  4.891803639745E-03
  3.305916048863E-02  3.031370365074E-02  3.031366804566E-02
  4.891759624758E-03  8.996268430206E-03  4.891790609933E-03
  3.031361959774E-02  3.305915605805E-02  3.031363195830E-02
  4.891809515207E-03  4.891801142409E-03  8.996227071824E-03
  3.031362859884E-02  3.031365024611E-02  3.305913725882E-02
 -5.239190800516E-08 -6.706224845785E-08 -5.765805663308E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.163259396434E-08 -2.085670513589E-08 -1.208354921027E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.330591604886E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.106461177559E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.330591604886E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.331144917356E-03 -1.463293298685E-04 -1.463293449904E-04
 -1.463293278310E-04 -2.331144918415E-03 -1.463293297920E-04
 -1.463293434839E-04 -1.463293306889E-04 -2.331144907370E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345439623513E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.331213452384E-03 -1.463216251841E-04 -1.463216402726E-04
 -1.463216231466E-04 -2.331213453430E-03 -1.463216250951E-04
 -1.463216387661E-04 -1.463216259920E-04 -2.331213442398E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345449779344E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="57">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00036790                               "
     y3="   -0.00036790                               "
     z3="   -0.00036790                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35786790                               "
     y3="    1.35786790                               "
     z3="    1.35786790                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00555138                               "
     y3="    2.71437766                               "
     z3="    2.71437766                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35863861                               "
     y3="    4.06792335                               "
     z3="    4.06792335                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71437766                               "
     y3="   -0.00555138                               "
     z3="    2.71437766                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06792335                               "
     y3="    1.35863861                               "
     z3="    4.06792335                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71437766                               "
     y3="    2.71437766                               "
     z3="   -0.00555138                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06792335                               "
     y3="    4.06792335                               "
     z3="    1.35863861                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42954094                               "
     y3="    0.00923704                               "
     z3="    0.00923704                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78795905                               "
     y3="    1.34826296                               "
     z3="    1.34826296                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42608626                               "
     y3="    2.68942270                               "
     z3="    2.68942270                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.80044931                               "
     y3="    4.01496262                               "
     z3="    4.01496262                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14096340                               "
     y3="    0.00113173                               "
     z3="    2.71559630                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50190370                               "
     y3="    1.35636827                               "
     z3="    4.07653660                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14096340                               "
     y3="    2.71559630                               "
     z3="    0.00113173                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50190370                               "
     y3="    4.07653660                               "
     z3="    1.35636827                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00923704                               "
     y3="    5.42954094                               "
     z3="    0.00923704                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34826296                               "
     y3="    6.78795905                               "
     z3="    1.34826295                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00113173                               "
     y3="    8.14096340                               "
     z3="    2.71559630                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35636827                               "
     y3="    9.50190370                               "
     z3="    4.07653660                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68942270                               "
     y3="    5.42608626                               "
     z3="    2.68942270                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01496262                               "
     y3="    6.80044931                               "
     z3="    4.01496261                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71559630                               "
     y3="    8.14096340                               "
     z3="    0.00113173                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07653660                               "
     y3="    9.50190370                               "
     z3="    1.35636827                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00923704                               "
     y3="    0.00923704                               "
     z3="    5.42954094                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34826296                               "
     y3="    1.34826295                               "
     z3="    6.78795905                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00113173                               "
     y3="    2.71559630                               "
     z3="    8.14096340                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35636827                               "
     y3="    4.07653660                               "
     z3="    9.50190370                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71559630                               "
     y3="    0.00113173                               "
     z3="    8.14096340                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07653660                               "
     y3="    1.35636827                               "
     z3="    9.50190370                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68942270                               "
     y3="    2.68942270                               "
     z3="    5.42608626                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01496262                               "
     y3="    4.01496262                               "
     z3="    6.80044930                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42772886                               "
     y3="    5.42772886                               "
     z3="    0.00630605                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78977115                               "
     y3="    6.78977114                               "
     z3="    1.35119395                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43716618                               "
     y3="    8.14204792                               "
     z3="    2.71101300                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78033382                               "
     y3="    9.50648699                               "
     z3="    4.07545209                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14204791                               "
     y3="    5.43716618                               "
     z3="    2.71101301                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50648699                               "
     y3="    6.78033382                               "
     z3="    4.07545209                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14957665                               "
     y3="    8.14957665                               "
     z3="   -0.00113861                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50312234                               "
     y3="    9.50312234                               "
     z3="    1.36305138                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42772886                               "
     y3="    0.00630605                               "
     z3="    5.42772886                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78977115                               "
     y3="    1.35119395                               "
     z3="    6.78977114                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43716618                               "
     y3="    2.71101301                               "
     z3="    8.14204791                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78033382                               "
     y3="    4.07545209                               "
     z3="    9.50648700                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14957665                               "
     y3="   -0.00113861                               "
     z3="    8.14957665                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50312235                               "
     y3="    1.36305138                               "
     z3="    9.50312234                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14204791                               "
     y3="    2.71101301                               "
     z3="    5.43716618                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50648699                               "
     y3="    4.07545209                               "
     z3="    6.78033382                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00630605                               "
     y3="    5.42772886                               "
     z3="    5.42772886                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35119395                               "
     y3="    6.78977114                               "
     z3="    6.78977114                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00113861                               "
     y3="    8.14957665                               "
     z3="    8.14957665                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36305138                               "
     y3="    9.50312235                               "
     z3="    9.50312235                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71101301                               "
     y3="    5.43716618                               "
     z3="    8.14204791                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07545209                               "
     y3="    6.78033382                               "
     z3="    9.50648699                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71101301                               "
     y3="    8.14204791                               "
     z3="    5.43716618                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07545209                               "
     y3="    9.50648699                               "
     z3="    6.78033382                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16223075                               "
     y3="    5.16223076                               "
     z3="    5.16223075                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05526921                               "
     y3="    7.05526921                               "
     z3="    7.05526921                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41705070                               "
     y3="    8.20253738                               "
     z3="    8.20253738                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79141374                               "
     y3="    9.52807729                               "
     z3="    9.52807729                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20253739                               "
     y3="    5.41705070                               "
     z3="    8.20253738                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52807730                               "
     y3="    6.79141374                               "
     z3="    9.52807730                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20253738                               "
     y3="    8.20253738                               "
     z3="    5.41705070                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52807730                               "
     y3="    9.52807730                               "
     z3="    6.79141374                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874998                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8788483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009518                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0379899                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8807049                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9153623                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3259096                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8734385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0022370                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1225240                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8785844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9132417                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3435311                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8814432                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0016582                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005589                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8809153                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9155726                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3295927                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8809157                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000167                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001971                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8809155                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9155729                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3295908                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.880916                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915573                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.258888                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.329591                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  6.216518430255E-03  6.216533464494E-03  6.216448479158E-03
 -6.216407390272E-03 -6.216495586903E-03 -6.216503996573E-03
 -5.741974544947E-03 -6.562292670955E-03 -6.562312581080E-03
 -8.467922298603E-03 -3.829684289397E-03 -3.829679048161E-03
 -6.562357821812E-03 -5.741934274676E-03 -6.562312459406E-03
 -3.829720357279E-03 -8.467918027160E-03 -3.829706861313E-03
 -6.562358393943E-03 -6.562357538337E-03 -5.741957195173E-03
 -3.829693884851E-03 -3.829649070772E-03 -8.467921642235E-03
 -3.004290717697E-03  4.131604287868E-03  4.131595633369E-03
  3.004356377525E-03 -4.131619296867E-03 -4.131616287734E-03
  6.273895436355E-03 -1.582425018458E-03 -1.582389761643E-03
 -1.455524411962E-02 -1.018947142860E-02 -1.018948601813E-02
 -2.961170256041E-03  6.376151662270E-03  2.387255808837E-03
 -2.387308241478E-03 -6.376169511245E-03  2.961170780184E-03
 -2.961166091141E-03  2.387304200907E-03  6.376159635316E-03
 -2.387322556282E-03  2.961178837462E-03 -6.376149977766E-03
  4.131654302514E-03 -3.004261030565E-03  4.131670216242E-03
 -4.131675519443E-03  3.004353471491E-03 -4.131660430561E-03
  6.376176885737E-03 -2.961213327729E-03  2.387270168239E-03
 -6.376112042754E-03 -2.387305251968E-03  2.961146506059E-03
 -1.582423096604E-03  6.273830726982E-03 -1.582423670686E-03
 -1.018946132569E-02 -1.455522733229E-02 -1.018947620225E-02
  2.387299090366E-03 -2.961207416952E-03  6.376141003415E-03
  2.961185120525E-03 -2.387327521466E-03 -6.376132509247E-03
  4.131627091564E-03  4.131642593149E-03 -3.004253641912E-03
 -4.131643957354E-03 -4.131645187316E-03  3.004336587227E-03
  6.376160831614E-03  2.387321415879E-03 -2.961193007063E-03
 -6.376130332098E-03  2.961164354976E-03 -2.387346883916E-03
  2.387252991351E-03  6.376157225184E-03 -2.961175276374E-03
  2.961167703088E-03 -6.376134920436E-03 -2.387306945968E-03
 -1.582419761196E-03 -1.582419378530E-03  6.273876236421E-03
 -1.018947766978E-02 -1.018950597568E-02 -1.455524969443E-02
  1.067081951309E-04  1.066635029028E-04  5.898674669643E-03
 -1.067571653028E-04 -1.066145693474E-04 -5.898621271706E-03
 -1.054973451115E-02  1.166688498845E-02  4.269654773450E-03
  1.054984251200E-02 -4.269762709079E-03 -1.166687658774E-02
  1.166696650040E-02 -1.054980087180E-02  4.269759266271E-03
 -4.269779356918E-03  1.054984154559E-02 -1.166688854851E-02
  3.829675275506E-03  3.829651420229E-03  8.467898297592E-03
  6.562317667235E-03  6.562343390674E-03  5.741996210181E-03
  1.067078489154E-04  5.898670796905E-03  1.067110729339E-04
 -1.067327925599E-04 -5.898659858328E-03 -1.067049272071E-04
 -1.054978921038E-02  4.269728738338E-03  1.166691327843E-02
  1.054982619986E-02 -1.166688033295E-02 -4.269750443120E-03
  3.829674475009E-03  8.467875391737E-03  3.829684057031E-03
  6.562336236772E-03  5.741915096477E-03  6.562350049256E-03
  1.166694038940E-02  4.269735057464E-03 -1.054975699226E-02
 -4.269679265076E-03 -1.166690650671E-02  1.054978103145E-02
  5.898637372398E-03  1.066697646366E-04  1.067163360856E-04
 -5.898653588737E-03 -1.067209002478E-04 -1.067246155008E-04
  8.467880940595E-03  3.829690707388E-03  3.829688878412E-03
  5.741950961742E-03  6.562357301561E-03  6.562323751660E-03
  4.269726517220E-03 -1.054978345891E-02  1.166692360616E-02
 -1.166691197701E-02  1.054983576313E-02 -4.269758198698E-03
  4.269735228908E-03  1.166692657036E-02 -1.054977194477E-02
 -1.166691006800E-02 -4.269749044403E-03  1.054981762451E-02
 -6.905170133715E-03 -6.905200878393E-03 -6.905161199270E-03
  6.905080443547E-03  6.904913058145E-03  6.905003317977E-03
  1.455515987166E-02  1.018945750239E-02  1.018946463112E-02
 -6.273820056602E-03  1.582405541315E-03  1.582379758691E-03
  1.018939830720E-02  1.455526022644E-02  1.018943426424E-02
  1.582375488248E-03 -6.273862908706E-03  1.582364834217E-03
  1.018942661261E-02  1.018942346883E-02  1.455518921763E-02
  1.582390814952E-03  1.582399977659E-03 -6.273833315058E-03
  5.576733522472E-08  5.667576406706E-08  5.557824439809E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.106167905972E-07 -2.573681329839E-07 -2.465758179480E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.145552602264E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.677065303573E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.145552602264E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.327277738872E-03 -1.238882987833E-04 -1.238883063697E-04
 -1.238882975300E-04 -2.327277740832E-03 -1.238883019552E-04
 -1.238883087369E-04 -1.238882983928E-04 -2.327277720480E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344866567100E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.327341209633E-03 -1.238827887988E-04 -1.238827963594E-04
 -1.238827875455E-04 -2.327341211582E-03 -1.238827919595E-04
 -1.238827987266E-04 -1.238827883972E-04 -2.327341191233E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344875972484E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="58">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00038116                               "
     y3="   -0.00038116                               "
     z3="   -0.00038116                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35788116                               "
     y3="    1.35788116                               "
     z3="    1.35788116                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00697791                               "
     y3="    2.71406545                               "
     z3="    2.71406545                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35786757                               "
     y3="    4.06737079                               "
     z3="    4.06737079                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71406545                               "
     y3="   -0.00697791                               "
     z3="    2.71406545                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06737079                               "
     y3="    1.35786757                               "
     z3="    4.06737079                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71406545                               "
     y3="    2.71406545                               "
     z3="   -0.00697791                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06737079                               "
     y3="    4.06737079                               "
     z3="    1.35786757                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42974629                               "
     y3="    0.00915420                               "
     z3="    0.00915420                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78775370                               "
     y3="    1.34834579                               "
     z3="    1.34834579                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42519658                               "
     y3="    2.68941829                               "
     z3="    2.68941829                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79992602                               "
     y3="    4.01491555                               "
     z3="    4.01491555                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14011575                               "
     y3="    0.00136050                               "
     z3="    2.71630143                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50119857                               "
     y3="    1.35613950                               "
     z3="    4.07738425                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14011575                               "
     y3="    2.71630143                               "
     z3="    0.00136050                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50119857                               "
     y3="    4.07738425                               "
     z3="    1.35613950                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00915420                               "
     y3="    5.42974629                               "
     z3="    0.00915420                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34834579                               "
     y3="    6.78775370                               "
     z3="    1.34834579                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00136050                               "
     y3="    8.14011575                               "
     z3="    2.71630143                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35613950                               "
     y3="    9.50119857                               "
     z3="    4.07738425                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68941829                               "
     y3="    5.42519658                               "
     z3="    2.68941829                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01491554                               "
     y3="    6.79992602                               "
     z3="    4.01491554                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71630143                               "
     y3="    8.14011575                               "
     z3="    0.00136050                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07738425                               "
     y3="    9.50119858                               "
     z3="    1.35613950                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00915420                               "
     y3="    0.00915420                               "
     z3="    5.42974629                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34834579                               "
     y3="    1.34834579                               "
     z3="    6.78775370                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00136050                               "
     y3="    2.71630142                               "
     z3="    8.14011575                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35613950                               "
     y3="    4.07738425                               "
     z3="    9.50119857                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71630143                               "
     y3="    0.00136050                               "
     z3="    8.14011575                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07738425                               "
     y3="    1.35613950                               "
     z3="    9.50119857                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68941829                               "
     y3="    2.68941829                               "
     z3="    5.42519658                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01491554                               "
     y3="    4.01491554                               "
     z3="    6.79992601                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42763064                               "
     y3="    5.42763064                               "
     z3="    0.00650267                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78986936                               "
     y3="    6.78986936                               "
     z3="    1.35099733                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43727611                               "
     y3="    8.14171642                               "
     z3="    2.71134947                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78022390                               "
     y3="    9.50615053                               "
     z3="    4.07578359                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14171642                               "
     y3="    5.43727611                               "
     z3="    2.71134947                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50615053                               "
     y3="    6.78022390                               "
     z3="    4.07578359                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15012921                               "
     y3="    8.15012922                               "
     z3="   -0.00036757                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50343455                               "
     y3="    9.50343455                               "
     z3="    1.36447791                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42763064                               "
     y3="    0.00650267                               "
     z3="    5.42763064                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78986936                               "
     y3="    1.35099733                               "
     z3="    6.78986936                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43727611                               "
     y3="    2.71134947                               "
     z3="    8.14171642                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78022390                               "
     y3="    4.07578358                               "
     z3="    9.50615053                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15012921                               "
     y3="   -0.00036757                               "
     z3="    8.15012922                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50343455                               "
     y3="    1.36447791                               "
     z3="    9.50343455                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14171642                               "
     y3="    2.71134947                               "
     z3="    5.43727611                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50615053                               "
     y3="    4.07578358                               "
     z3="    6.78022390                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00650267                               "
     y3="    5.42763064                               "
     z3="    5.42763064                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35099733                               "
     y3="    6.78986936                               "
     z3="    6.78986936                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00036756                               "
     y3="    8.15012921                               "
     z3="    8.15012922                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36447792                               "
     y3="    9.50343455                               "
     z3="    9.50343455                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71134947                               "
     y3="    5.43727611                               "
     z3="    8.14171642                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07578358                               "
     y3="    6.78022390                               "
     z3="    9.50615053                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71134947                               "
     y3="    8.14171642                               "
     z3="    5.43727611                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07578359                               "
     y3="    9.50615053                               "
     z3="    6.78022390                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16242913                               "
     y3="    5.16242913                               "
     z3="    5.16242913                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05507083                               "
     y3="    7.05507083                               "
     z3="    7.05507083                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41757399                               "
     y3="    8.20258445                               "
     z3="    8.20258445                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79230342                               "
     y3="    9.52808170                               "
     z3="    9.52808170                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20258446                               "
     y3="    5.41757399                               "
     z3="    8.20258445                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52808170                               "
     y3="    6.79230342                               "
     z3="    9.52808170                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20258445                               "
     y3="    8.20258445                               "
     z3="    5.41757399                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52808170                               "
     y3="    9.52808170                               "
     z3="    6.79230342                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874998                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8796416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007458                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0306115                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8808937                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9155510                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3266437                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8768854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017460                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0911239                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8797288                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9143861                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3408569                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012860                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007329                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8810165                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9156739                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3298616                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8810170                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000197                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8810168                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9156742                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3299889                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881017                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915674                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.263630                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.329989                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  6.290981091394E-03  6.291024029614E-03  6.291060685731E-03
 -6.291024922171E-03 -6.290956812584E-03 -6.290949042140E-03
 -2.541249159429E-03 -8.938852046921E-03 -8.938831907823E-03
 -1.081129429188E-02 -4.759862920335E-03 -4.759862554564E-03
 -8.938815154465E-03 -2.541251635454E-03 -8.938806214544E-03
 -4.759900404462E-03 -1.081126412016E-02 -4.759888487634E-03
 -8.938814293554E-03 -8.938800533590E-03 -2.541264774507E-03
 -4.759844240457E-03 -4.759875036195E-03 -1.081125611216E-02
 -1.533982890173E-02  2.056588194908E-02  2.056584921221E-02
  1.533988643773E-02 -2.056588146349E-02 -2.056589417674E-02
  9.934342506221E-03 -5.014485718312E-03 -5.014482646594E-03
 -1.527669334307E-02 -1.301727576335E-02 -1.301725482034E-02
  2.294760670652E-03  5.368725479994E-03  1.117110390942E-03
 -1.117117472782E-03 -5.368676433230E-03 -2.294774357725E-03
  2.294775291296E-03  1.117106862404E-03  5.368755440883E-03
 -1.117146594925E-03 -2.294745221932E-03 -5.368711491678E-03
  2.056589559441E-02 -1.533980434462E-02  2.056586223822E-02
 -2.056589461765E-02  1.533984340358E-02 -2.056592112138E-02
  5.368727433590E-03  2.294749471097E-03  1.117109102812E-03
 -5.368728205092E-03 -1.117136494864E-03 -2.294761956170E-03
 -5.014563344633E-03  9.934340885764E-03 -5.014564893332E-03
 -1.301725944767E-02 -1.527662050902E-02 -1.301723288379E-02
  1.117117471350E-03  2.294705345577E-03  5.368732840362E-03
 -2.294722056273E-03 -1.117134325508E-03 -5.368722969678E-03
  2.056590463454E-02  2.056587055212E-02 -1.533980074846E-02
 -2.056593852819E-02 -2.056587736619E-02  1.533981299480E-02
  5.368752461734E-03  1.117130492372E-03  2.294733329322E-03
 -5.368736451127E-03 -2.294763482882E-03 -1.117171113339E-03
  1.117113448244E-03  5.368708323024E-03  2.294752239683E-03
 -2.294716410204E-03 -5.368717819410E-03 -1.117130956346E-03
 -5.014549712574E-03 -5.014608699074E-03  9.934340740463E-03
 -1.301723295625E-02 -1.301722960838E-02 -1.527663422321E-02
  5.588763041047E-04  5.588543460932E-04  2.865241164373E-03
 -5.588684434356E-04 -5.588573488339E-04 -2.865226611818E-03
 -1.309738902043E-02  1.406970948518E-02  7.631077127454E-03
  1.309742480841E-02 -7.631050465693E-03 -1.406972087233E-02
  1.406976208140E-02 -1.309738771845E-02  7.631082600027E-03
 -7.631071739692E-03  1.309740883475E-02 -1.406970796101E-02
  4.759876651238E-03  4.759878567412E-03  1.081130997802E-02
  8.938814585427E-03  8.938817739563E-03  2.541292127036E-03
  5.588972707864E-04  2.865230513833E-03  5.588918738647E-04
 -5.588806751272E-04 -2.865222325288E-03 -5.589187818333E-04
 -1.309738480111E-02  7.631038529793E-03  1.406973802865E-02
  1.309739253471E-02 -1.406968088057E-02 -7.631076812202E-03
  4.759945591614E-03  1.081131006511E-02  4.759901550840E-03
  8.938768446835E-03  2.541280476186E-03  8.938768075399E-03
  1.406974620116E-02  7.631043453664E-03 -1.309734098413E-02
 -7.631058814479E-03 -1.406973832351E-02  1.309738188869E-02
  2.865231399232E-03  5.588521534504E-04  5.588559131007E-04
 -2.865235177790E-03 -5.588919131291E-04 -5.588780279636E-04
  1.081129195131E-02  4.759935348801E-03  4.759893971301E-03
  2.541319743050E-03  8.938790305235E-03  8.938768983089E-03
  7.631076284192E-03 -1.309735761063E-02  1.406974518784E-02
 -1.406974096038E-02  1.309742399046E-02 -7.631067827294E-03
  7.631097271163E-03  1.406973870280E-02 -1.309738582216E-02
 -1.406971683474E-02 -7.631044448704E-03  1.309741165598E-02
 -8.188008560217E-03 -8.188028698430E-03 -8.188039098597E-03
  8.188040759372E-03  8.187929490575E-03  8.187969091259E-03
  1.527669568845E-02  1.301710908229E-02  1.301711264419E-02
 -9.934347631142E-03  5.014538854528E-03  5.014553057313E-03
  1.301714193345E-02  1.527676134761E-02  1.301708183431E-02
  5.014574329642E-03 -9.934405770500E-03  5.014570275712E-03
  1.301708565043E-02  1.301711152568E-02  1.527674876973E-02
  5.014584743062E-03  5.014585923444E-03 -9.934342375214E-03
  1.202411789251E-07  1.244458912424E-07  1.243211705841E-07

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.483442566273E-07  7.411773695733E-08  1.670808813984E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.205659385282E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.988009356068E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.205659385282E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344630066647E-03 -1.194920705527E-04 -1.194920812339E-04
 -1.194920647201E-04 -2.344630073689E-03 -1.194920691004E-04
 -1.194920805071E-04 -1.194920662691E-04 -2.344630049041E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347437914000E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.344689111830E-03 -1.194951333788E-04 -1.194951440482E-04
 -1.194951275462E-04 -2.344689118886E-03 -1.194951319182E-04
 -1.194951433215E-04 -1.194951290870E-04 -2.344689094235E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347446663584E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="59">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00026559                               "
     y3="   -0.00026559                               "
     z3="   -0.00026559                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35776559                               "
     y3="    1.35776559                               "
     z3="    1.35776559                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00846122                               "
     y3="    2.71357283                               "
     z3="    2.71357283                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35687746                               "
     y3="    4.06672154                               "
     z3="    4.06672154                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71357283                               "
     y3="   -0.00846122                               "
     z3="    2.71357283                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06672154                               "
     y3="    1.35687746                               "
     z3="    4.06672154                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71357283                               "
     y3="    2.71357283                               "
     z3="   -0.00846122                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06672154                               "
     y3="    4.06672154                               "
     z3="    1.35687746                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42965264                               "
     y3="    0.00947247                               "
     z3="    0.00947247                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78784736                               "
     y3="    1.34802752                               "
     z3="    1.34802752                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42450550                               "
     y3="    2.68931536                               "
     z3="    2.68931536                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79909027                               "
     y3="    4.01460518                               "
     z3="    4.01460518                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13930820                               "
     y3="    0.00170065                               "
     z3="    2.71703138                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50046862                               "
     y3="    1.35579935                               "
     z3="    4.07819181                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13930820                               "
     y3="    2.71703138                               "
     z3="    0.00170066                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50046862                               "
     y3="    4.07819181                               "
     z3="    1.35579935                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00947247                               "
     y3="    5.42965263                               "
     z3="    0.00947247                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34802752                               "
     y3="    6.78784736                               "
     z3="    1.34802752                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00170065                               "
     y3="    8.13930819                               "
     z3="    2.71703138                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35579935                               "
     y3="    9.50046862                               "
     z3="    4.07819180                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68931536                               "
     y3="    5.42450550                               "
     z3="    2.68931536                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01460517                               "
     y3="    6.79909027                               "
     z3="    4.01460517                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71703138                               "
     y3="    8.13930820                               "
     z3="    0.00170065                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07819180                               "
     y3="    9.50046862                               "
     z3="    1.35579935                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00947247                               "
     y3="    0.00947247                               "
     z3="    5.42965263                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34802752                               "
     y3="    1.34802752                               "
     z3="    6.78784736                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00170065                               "
     y3="    2.71703138                               "
     z3="    8.13930819                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35579935                               "
     y3="    4.07819180                               "
     z3="    9.50046861                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71703138                               "
     y3="    0.00170065                               "
     z3="    8.13930819                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07819180                               "
     y3="    1.35579935                               "
     z3="    9.50046862                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68931536                               "
     y3="    2.68931536                               "
     z3="    5.42450550                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01460517                               "
     y3="    4.01460518                               "
     z3="    6.79909027                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42754326                               "
     y3="    5.42754326                               "
     z3="    0.00676186                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78995674                               "
     y3="    6.78995673                               "
     z3="    1.35073814                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43712083                               "
     y3="    8.14167012                               "
     z3="    2.71183833                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78037918                               "
     y3="    9.50566166                               "
     z3="    4.07582989                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14167012                               "
     y3="    5.43712083                               "
     z3="    2.71183834                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50566166                               "
     y3="    6.78037918                               "
     z3="    4.07582989                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15077846                               "
     y3="    8.15077846                               "
     z3="    0.00062254                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50392717                               "
     y3="    9.50392717                               "
     z3="    1.36596122                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42754327                               "
     y3="    0.00676186                               "
     z3="    5.42754326                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78995674                               "
     y3="    1.35073814                               "
     z3="    6.78995673                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43712083                               "
     y3="    2.71183834                               "
     z3="    8.14167012                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78037918                               "
     y3="    4.07582988                               "
     z3="    9.50566167                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15077846                               "
     y3="    0.00062254                               "
     z3="    8.15077846                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50392717                               "
     y3="    1.36596122                               "
     z3="    9.50392717                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14167012                               "
     y3="    2.71183834                               "
     z3="    5.43712083                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50566167                               "
     y3="    4.07582988                               "
     z3="    6.78037918                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00676186                               "
     y3="    5.42754327                               "
     z3="    5.42754326                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35073814                               "
     y3="    6.78995673                               "
     z3="    6.78995673                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00062254                               "
     y3="    8.15077846                               "
     z3="    8.15077846                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36596123                               "
     y3="    9.50392717                               "
     z3="    9.50392717                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71183834                               "
     y3="    5.43712083                               "
     z3="    8.14167012                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07582988                               "
     y3="    6.78037918                               "
     z3="    9.50566166                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71183833                               "
     y3="    8.14167012                               "
     z3="    5.43712083                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07582989                               "
     y3="    9.50566166                               "
     z3="    6.78037918                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16246139                               "
     y3="    5.16246140                               "
     z3="    5.16246139                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05503857                               "
     y3="    7.05503856                               "
     z3="    7.05503857                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41840973                               "
     y3="    8.20289481                               "
     z3="    8.20289481                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79299450                               "
     y3="    9.52818463                               "
     z3="    9.52818463                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20289482                               "
     y3="    5.41840974                               "
     z3="    8.20289482                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52818464                               "
     y3="    6.79299450                               "
     z3="    9.52818464                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20289482                               "
     y3="    8.20289482                               "
     z3="    5.41840974                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52818464                               "
     y3="    9.52818464                               "
     z3="    6.79299450                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874998                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8807432                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005134                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0155094                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8811517                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9158090                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3291106                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8801717                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008200                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0430979                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8808961                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9155534                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3369980                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813046                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005880                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015291                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8812233                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9158807                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3313155                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8812247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000355                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002208                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8812242                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9158815                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3316311                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881224                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915882                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.271120                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.331631                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  3.927646401315E-03  3.927603467893E-03  3.927652184408E-03
 -3.927654657624E-03 -3.927668043845E-03 -3.927659774800E-03
 -2.043469381005E-03 -1.081430010858E-02 -1.081427784351E-02
 -9.616484139146E-03 -4.843594043718E-03 -4.843574929052E-03
 -1.081428692518E-02 -2.043474657544E-03 -1.081428550301E-02
 -4.843639666943E-03 -9.616451253278E-03 -4.843638009416E-03
 -1.081431414134E-02 -1.081426119034E-02 -2.043520528594E-03
 -4.843626297990E-03 -4.843618462794E-03 -9.616493420588E-03
  6.926426053994E-03 -9.393487089345E-03 -9.393496303130E-03
 -6.926459271845E-03  9.393571751256E-03  9.393519832650E-03
  8.859809517189E-03 -1.395660779661E-02 -1.395657201277E-02
 -9.847097860067E-03 -1.344213585383E-02 -1.344224316039E-02
  9.093229466142E-03  4.420254923446E-04 -2.994645427750E-03
  2.994648350805E-03 -4.420188960404E-04 -9.093269563980E-03
  9.093207876954E-03 -2.994692042494E-03  4.420166974505E-04
  2.994664589835E-03 -9.093248998352E-03 -4.420057006898E-04
 -9.393472666559E-03  6.926353468946E-03 -9.393543789136E-03
  9.393600068521E-03 -6.926460612846E-03  9.393585517805E-03
  4.420196912891E-04  9.093234485404E-03 -2.994674804790E-03
 -4.420250683732E-04  2.994686773326E-03 -9.093250161991E-03
 -1.395667868839E-02  8.859807921712E-03 -1.395666339705E-02
 -1.344215793203E-02 -9.847039445696E-03 -1.344211897171E-02
 -2.994633045099E-03  9.093263499909E-03  4.420034687514E-04
 -9.093253898942E-03  2.994649160277E-03 -4.420293087807E-04
 -9.393450222100E-03 -9.393499750327E-03  6.926392093837E-03
  9.393541407137E-03  9.393572880701E-03 -6.926492831248E-03
  4.420425783695E-04 -2.994688757440E-03  9.093260261803E-03
 -4.420011262659E-04 -9.093235468432E-03  2.994678795524E-03
 -2.994627876461E-03  4.420262779920E-04  9.093192648981E-03
 -9.093199573466E-03 -4.419905077624E-04  2.994659090528E-03
 -1.395664538621E-02 -1.395662616193E-02  8.859774915116E-03
 -1.344212997104E-02 -1.344213474104E-02 -9.847077387856E-03
  7.254493078714E-04  7.254264255319E-04 -6.771608104005E-03
 -7.253985664083E-04 -7.254234381031E-04  6.771551147610E-03
  3.000294756943E-03 -7.313310909845E-03 -6.456679265188E-03
 -3.000292348815E-03  6.456718137808E-03  7.313332538798E-03
 -7.313365084236E-03  3.000272195619E-03 -6.456663328051E-03
  6.456715630175E-03 -3.000315160087E-03  7.313340702573E-03
  4.843605473201E-03  4.843630532762E-03  9.616500527288E-03
  1.081431865432E-02  1.081431447209E-02  2.043554341120E-03
  7.254044089473E-04 -6.771598666004E-03  7.254227477116E-04
 -7.254359034021E-04  6.771562817718E-03 -7.253775725525E-04
  3.000265464084E-03 -6.456709086794E-03 -7.313338278460E-03
 -3.000316267068E-03  7.313353923832E-03  6.456713902215E-03
  4.843651012848E-03  9.616518849698E-03  4.843659788768E-03
  1.081425630857E-02  2.043560282209E-03  1.081427329501E-02
 -7.313320382808E-03 -6.456740037717E-03  3.000278043790E-03
  6.456680647057E-03  7.313408478097E-03 -3.000282640402E-03
 -6.771581230869E-03  7.254095274342E-04  7.254028104423E-04
  6.771582510203E-03 -7.254019523238E-04 -7.253982882310E-04
  9.616478644319E-03  4.843647851640E-03  4.843630642569E-03
  2.043512308755E-03  1.081426764820E-02  1.081436682115E-02
 -6.456734854552E-03  3.000251591037E-03 -7.313374657760E-03
  7.313368656419E-03 -3.000273133464E-03  6.456729865297E-03
 -6.456676515252E-03 -7.313369926647E-03  3.000283164785E-03
  7.313341656974E-03  6.456706410942E-03 -3.000282380368E-03
 -7.765460031255E-03 -7.765408283814E-03 -7.765444757589E-03
  7.765283963189E-03  7.765335190617E-03  7.765309929518E-03
  9.847190861762E-03  1.344219934230E-02  1.344219349192E-02
 -8.859801268674E-03  1.395653919146E-02  1.395654203761E-02
  1.344219534480E-02  9.847077984005E-03  1.344218061561E-02
  1.395658094479E-02 -8.859756460880E-03  1.395657913750E-02
  1.344219630399E-02  1.344218162287E-02  9.847160254030E-03
  1.395656866940E-02  1.395656586486E-02 -8.859762222340E-03
  6.328112149958E-08  6.356824801093E-08  3.556734697235E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.505618654901E-07  2.661508189805E-07  3.255433032040E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.139566786884E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.792858406406E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.139566786884E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.325834048481E-03 -1.300819028370E-04 -1.300819153145E-04
 -1.300819014543E-04 -2.325834062947E-03 -1.300818957447E-04
 -1.300819154911E-04 -1.300818957327E-04 -2.325834044637E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344652635848E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.325890089327E-03 -1.300952119605E-04 -1.300952244419E-04
 -1.300952105778E-04 -2.325890103804E-03 -1.300952048617E-04
 -1.300952246185E-04 -1.300952048497E-04 -2.325890085489E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.344660940235E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="60">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00004580                               "
     y3="   -0.00004579                               "
     z3="   -0.00004579                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35754580                               "
     y3="    1.35754580                               "
     z3="    1.35754580                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00999981                               "
     y3="    2.71280553                               "
     z3="    2.71280553                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35563797                               "
     y3="    4.06594748                               "
     z3="    4.06594748                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71280552                               "
     y3="   -0.00999981                               "
     z3="    2.71280553                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06594748                               "
     y3="    1.35563797                               "
     z3="    4.06594748                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71280552                               "
     y3="    2.71280552                               "
     z3="   -0.00999981                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06594748                               "
     y3="    4.06594748                               "
     z3="    1.35563797                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42970275                               "
     y3="    0.00959570                               "
     z3="    0.00959570                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78779725                               "
     y3="    1.34790430                               "
     z3="    1.34790430                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42404172                               "
     y3="    2.68886850                               "
     z3="    2.68886850                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79799313                               "
     y3="    4.01395097                               "
     z3="    4.01395097                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13872194                               "
     y3="    0.00206001                               "
     z3="    2.71769196                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49980804                               "
     y3="    1.35543999                               "
     z3="    4.07877806                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13872195                               "
     y3="    2.71769196                               "
     z3="    0.00206002                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49980804                               "
     y3="    4.07877806                               "
     z3="    1.35543999                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00959570                               "
     y3="    5.42970274                               "
     z3="    0.00959569                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34790429                               "
     y3="    6.78779725                               "
     z3="    1.34790429                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00206001                               "
     y3="    8.13872194                               "
     z3="    2.71769196                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35543999                               "
     y3="    9.49980804                               "
     z3="    4.07877805                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68886850                               "
     y3="    5.42404172                               "
     z3="    2.68886850                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01395097                               "
     y3="    6.79799314                               "
     z3="    4.01395096                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71769196                               "
     y3="    8.13872194                               "
     z3="    0.00206002                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07877806                               "
     y3="    9.49980804                               "
     z3="    1.35543999                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00959570                               "
     y3="    0.00959570                               "
     z3="    5.42970274                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34790430                               "
     y3="    1.34790429                               "
     z3="    6.78779725                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00206002                               "
     y3="    2.71769196                               "
     z3="    8.13872194                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35543999                               "
     y3="    4.07877805                               "
     z3="    9.49980803                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71769196                               "
     y3="    0.00206001                               "
     z3="    8.13872194                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07877806                               "
     y3="    1.35543999                               "
     z3="    9.49980803                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68886850                               "
     y3="    2.68886850                               "
     z3="    5.42404172                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01395097                               "
     y3="    4.01395097                               "
     z3="    6.79799313                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42747407                               "
     y3="    5.42747407                               "
     z3="    0.00686258                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.79002593                               "
     y3="    6.79002593                               "
     z3="    1.35063742                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43701799                               "
     y3="    8.14146862                               "
     z3="    2.71218380                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78048202                               "
     y3="    9.50531620                               "
     z3="    4.07603139                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14146862                               "
     y3="    5.43701798                               "
     z3="    2.71218381                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50531619                               "
     y3="    6.78048202                               "
     z3="    4.07603139                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15155252                               "
     y3="    8.15155252                               "
     z3="    0.00186203                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50469448                               "
     y3="    9.50469448                               "
     z3="    1.36749982                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42747407                               "
     y3="    0.00686259                               "
     z3="    5.42747407                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.79002593                               "
     y3="    1.35063742                               "
     z3="    6.79002592                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43701799                               "
     y3="    2.71218380                               "
     z3="    8.14146861                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78048202                               "
     y3="    4.07603139                               "
     z3="    9.50531620                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15155252                               "
     y3="    0.00186203                               "
     z3="    8.15155252                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50469448                               "
     y3="    1.36749982                               "
     z3="    9.50469448                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14146862                               "
     y3="    2.71218380                               "
     z3="    5.43701799                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50531620                               "
     y3="    4.07603138                               "
     z3="    6.78048202                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00686258                               "
     y3="    5.42747407                               "
     z3="    5.42747407                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35063742                               "
     y3="    6.79002593                               "
     z3="    6.79002592                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00186203                               "
     y3="    8.15155252                               "
     z3="    8.15155252                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36749982                               "
     y3="    9.50469448                               "
     z3="    9.50469448                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71218380                               "
     y3="    5.43701798                               "
     z3="    8.14146862                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07603139                               "
     y3="    6.78048202                               "
     z3="    9.50531620                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71218381                               "
     y3="    8.14146862                               "
     z3="    5.43701798                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07603139                               "
     y3="    9.50531620                               "
     z3="    6.78048202                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16229434                               "
     y3="    5.16229435                               "
     z3="    5.16229434                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05520561                               "
     y3="    7.05520560                               "
     z3="    7.05520561                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41950688                               "
     y3="    8.20354902                               "
     z3="    8.20354902                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79345828                               "
     y3="    9.52863150                               "
     z3="    9.52863150                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20354902                               "
     y3="    5.41950688                               "
     z3="    8.20354902                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52863150                               "
     y3="    6.79345829                               "
     z3="    9.52863150                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20354902                               "
     y3="    8.20354902                               "
     z3="    5.41950688                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52863150                               "
     y3="    9.52863150                               "
     z3="    6.79345829                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874998                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816005                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005003                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0096799                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8812495                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9159069                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3326888                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8803337                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008269                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0244557                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8810119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9156692                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3307074                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813965                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005399                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010047                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813174                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9159748                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3329991                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813183                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000272                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002261                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813180                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9159753                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3330763                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881318                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.915975                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.279300                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.333076                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  8.185600266072E-04  8.186089215690E-04  8.185939398844E-04
 -8.185293079235E-04 -8.186152329022E-04 -8.185566488683E-04
 -3.926336643450E-04 -9.398914528720E-03 -9.398931991298E-03
  1.335963767656E-02  1.584030395319E-02  1.584038042296E-02
 -9.398942647510E-03 -3.926228081620E-04 -9.398999352593E-03
  1.584032138544E-02  1.335964234696E-02  1.584040555903E-02
 -9.398916177687E-03 -9.398923384886E-03 -3.926313536758E-04
  1.584034600219E-02  1.584030368734E-02  1.335963816717E-02
  6.299438660556E-03 -1.254895175915E-02 -1.254898909236E-02
 -6.299494722161E-03  1.254892409880E-02  1.254890728857E-02
  9.292546993417E-03 -1.859331289913E-02 -1.859333583434E-02
  1.360002583374E-02 -1.902284627185E-02 -1.902285392696E-02
  1.062183886036E-02 -4.522612377654E-03 -5.815107356222E-03
  5.815156859341E-03  4.522633007262E-03 -1.062180024359E-02
  1.062183127085E-02 -5.815171379510E-03 -4.522613434132E-03
  5.815180551075E-03 -1.062180886308E-02  4.522653614201E-03
 -1.254898523881E-02  6.299435465083E-03 -1.254901141612E-02
  1.254891427095E-02 -6.299489841135E-03  1.254894954973E-02
 -4.522632135691E-03  1.062183848185E-02 -5.815189520099E-03
  4.522670440291E-03  5.815132664298E-03 -1.062177353724E-02
 -1.859343000726E-02  9.292560470165E-03 -1.859341502640E-02
 -1.902278533626E-02  1.360003684685E-02 -1.902277009166E-02
 -5.815152864713E-03  1.062187382649E-02 -4.522624292849E-03
 -1.062181134492E-02  5.815175934536E-03  4.522642155369E-03
 -1.254898221460E-02 -1.254897083049E-02  6.299455306353E-03
  1.254891373379E-02  1.254887735545E-02 -6.299470291188E-03
 -4.522633616639E-03 -5.815201281162E-03  1.062183242177E-02
  4.522657039197E-03 -1.062182193772E-02  5.815156854113E-03
 -5.815140161116E-03 -4.522592852706E-03  1.062183165263E-02
 -1.062180197843E-02  4.522646636002E-03  5.815148395015E-03
 -1.859339057134E-02 -1.859338471277E-02  9.292468167468E-03
 -1.902287050350E-02 -1.902281496412E-02  1.360016820270E-02
  4.239697122898E-05  4.242486429719E-05 -1.210120132484E-02
 -4.234463330227E-05 -4.242164707263E-05  1.210118425343E-02
  1.034977782386E-02 -1.958139510501E-02 -1.019567124767E-02
 -1.034979942624E-02  1.019568319419E-02  1.958140199763E-02
 -1.958145425810E-02  1.034979101893E-02 -1.019571422624E-02
  1.019570465828E-02 -1.034979226703E-02  1.958144496957E-02
 -1.584035777694E-02 -1.584035597533E-02 -1.335962702143E-02
  9.398959428389E-03  9.398938156416E-03  3.925416718239E-04
  4.235891139942E-05 -1.210117646994E-02  4.238869241878E-05
 -4.241123356155E-05  1.210117321915E-02 -4.233204732149E-05
  1.034978461972E-02 -1.019566731168E-02 -1.958143447939E-02
 -1.034981188895E-02  1.958144135365E-02  1.019566949053E-02
 -1.584034129844E-02 -1.335960790589E-02 -1.584037381503E-02
  9.398931647120E-03  3.925748922076E-04  9.398969895708E-03
 -1.958137739007E-02 -1.019572232885E-02  1.034974798911E-02
  1.019565340339E-02  1.958146958813E-02 -1.034975894147E-02
 -1.210119123662E-02  4.241485352444E-05  4.237546993887E-05
  1.210118228806E-02 -4.238277013995E-05 -4.239716688208E-05
 -1.335967441443E-02 -1.584039590863E-02 -1.584036686838E-02
  3.925504708703E-04  9.398973115519E-03  9.398977539282E-03
 -1.019567396972E-02  1.034975252844E-02 -1.958143382274E-02
  1.958143389056E-02 -1.034982526389E-02  1.019572418982E-02
 -1.019572158430E-02 -1.958140047135E-02  1.034976522865E-02
  1.958144698031E-02  1.019568919863E-02 -1.034980515807E-02
 -6.106235620779E-03 -6.106144814305E-03 -6.106288731115E-03
  6.105990778198E-03  6.106181066218E-03  6.106089937775E-03
 -1.359995960741E-02  1.902290588675E-02  1.902288377804E-02
 -9.292623733408E-03  1.859326808202E-02  1.859327938052E-02
  1.902294339202E-02 -1.360020079464E-02  1.902289840400E-02
  1.859336290452E-02 -9.292579258701E-03  1.859334051653E-02
  1.902289569934E-02  1.902289177287E-02 -1.360008364198E-02
  1.859333096358E-02  1.859334472015E-02 -9.292612293413E-03
  7.352678615840E-09  2.997578884932E-08 -6.786461528980E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.587773025446E-07 -1.830348503841E-07 -2.658802776179E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.195814695881E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.119045572462E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.195814695881E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.341032273371E-03 -1.432259678432E-04 -1.432259517789E-04
 -1.432259724485E-04 -2.341032275187E-03 -1.432259528757E-04
 -1.432259561341E-04 -1.432259509755E-04 -2.341032256882E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346904776476E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.341088987725E-03 -1.432563690271E-04 -1.432563529699E-04
 -1.432563736325E-04 -2.341088989512E-03 -1.432563540573E-04
 -1.432563573252E-04 -1.432563521572E-04 -2.341088971235E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.346913180665E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="61">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00020273                               "
     y3="    0.00020273                               "
     z3="    0.00020273                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35729727                               "
     y3="    1.35729727                               "
     z3="    1.35729727                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.01155605                               "
     y3="    2.71177490                               "
     z3="    2.71177490                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35472161                               "
     y3="    4.06557019                               "
     z3="    4.06557019                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71177490                               "
     y3="   -0.01155605                               "
     z3="    2.71177490                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06557019                               "
     y3="    1.35472162                               "
     z3="    4.06557019                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71177490                               "
     y3="    2.71177490                               "
     z3="   -0.01155606                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06557019                               "
     y3="    4.06557019                               "
     z3="    1.35472162                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42992760                               "
     y3="    0.00937937                               "
     z3="    0.00937937                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78757240                               "
     y3="    1.34812062                               "
     z3="    1.34812062                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42383190                               "
     y3="    2.68791689                               "
     z3="    2.68791690                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79722525                               "
     y3="    4.01278139                               "
     z3="    4.01278139                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13842397                               "
     y3="    0.00230473                               "
     z3="    2.71819917                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49930083                               "
     y3="    1.35519527                               "
     z3="    4.07907603                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13842397                               "
     y3="    2.71819917                               "
     z3="    0.00230473                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49930083                               "
     y3="    4.07907603                               "
     z3="    1.35519528                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00937937                               "
     y3="    5.42992759                               "
     z3="    0.00937937                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34812062                               "
     y3="    6.78757239                               "
     z3="    1.34812061                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00230473                               "
     y3="    8.13842396                               "
     z3="    2.71819916                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35519527                               "
     y3="    9.49930083                               "
     z3="    4.07907603                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68791688                               "
     y3="    5.42383190                               "
     z3="    2.68791688                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01278139                               "
     y3="    6.79722526                               "
     z3="    4.01278138                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71819917                               "
     y3="    8.13842397                               "
     z3="    0.00230473                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07907603                               "
     y3="    9.49930084                               "
     z3="    1.35519527                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00937937                               "
     y3="    0.00937937                               "
     z3="    5.42992760                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34812062                               "
     y3="    1.34812062                               "
     z3="    6.78757239                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00230473                               "
     y3="    2.71819916                               "
     z3="    8.13842396                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35519527                               "
     y3="    4.07907603                               "
     z3="    9.49930083                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71819917                               "
     y3="    0.00230473                               "
     z3="    8.13842396                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07907603                               "
     y3="    1.35519527                               "
     z3="    9.49930083                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68791689                               "
     y3="    2.68791689                               "
     z3="    5.42383190                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01278139                               "
     y3="    4.01278139                               "
     z3="    6.79722525                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42740712                               "
     y3="    5.42740711                               "
     z3="    0.00663997                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.79009289                               "
     y3="    6.79009289                               "
     z3="    1.35086003                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43718658                               "
     y3="    8.14074962                               "
     z3="    2.71225614                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78031343                               "
     y3="    9.50524386                               "
     z3="    4.07675039                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14074962                               "
     y3="    5.43718658                               "
     z3="    2.71225614                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50524386                               "
     y3="    6.78031343                               "
     z3="    4.07675039                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15192981                               "
     y3="    8.15192981                               "
     z3="    0.00277839                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50572510                               "
     y3="    9.50572510                               "
     z3="    1.36905606                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42740711                               "
     y3="    0.00663997                               "
     z3="    5.42740711                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.79009289                               "
     y3="    1.35086003                               "
     z3="    6.79009288                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43718658                               "
     y3="    2.71225614                               "
     z3="    8.14074961                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78031343                               "
     y3="    4.07675039                               "
     z3="    9.50524386                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15192981                               "
     y3="    0.00277839                               "
     z3="    8.15192981                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50572510                               "
     y3="    1.36905606                               "
     z3="    9.50572510                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14074962                               "
     y3="    2.71225614                               "
     z3="    5.43718658                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50524386                               "
     y3="    4.07675039                               "
     z3="    6.78031343                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00663997                               "
     y3="    5.42740711                               "
     z3="    5.42740711                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35086003                               "
     y3="    6.79009288                               "
     z3="    6.79009288                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00277839                               "
     y3="    8.15192981                               "
     z3="    8.15192981                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36905607                               "
     y3="    9.50572511                               "
     z3="    9.50572510                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71225614                               "
     y3="    5.43718657                               "
     z3="    8.14074961                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07675039                               "
     y3="    6.78031343                               "
     z3="    9.50524386                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71225614                               "
     y3="    8.14074962                               "
     z3="    5.43718657                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07675039                               "
     y3="    9.50524386                               "
     z3="    6.78031343                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16195571                               "
     y3="    5.16195572                               "
     z3="    5.16195571                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05554423                               "
     y3="    7.05554422                               "
     z3="    7.05554423                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42027476                               "
     y3="    8.20471860                               "
     z3="    8.20471860                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79366810                               "
     y3="    9.52958310                               "
     z3="    9.52958310                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20471860                               "
     y3="    5.42027476                               "
     z3="    8.20471860                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52958311                               "
     y3="    6.79366811                               "
     z3="    9.52958310                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20471860                               "
     y3="    8.20471860                               "
     z3="    5.42027476                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52958311                               "
     y3="    9.52958311                               "
     z3="    6.79366811                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874998                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817294                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012302                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0361339                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8812016                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9158590                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3362144                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8773844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025385                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1088253                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8801378                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9147951                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3183756                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816783                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018906                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008908                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813809                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9160382                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3319888                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813827                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000336                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003386                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8813820                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9160393                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3319755                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881382                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916039                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.278516                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.331975                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -7.907329515026E-04 -7.907917848677E-04 -7.908434152801E-04
  7.906821992260E-04  7.907504083739E-04  7.907322395888E-04
  2.284904493208E-02  2.218890875147E-03  2.218873277703E-03
  2.264402491546E-02  1.662390010320E-02  1.662386984541E-02
  2.218965991993E-03  2.284903311264E-02  2.218883000760E-03
  1.662391168340E-02  2.264401153564E-02  1.662390846287E-02
  2.218965282346E-03  2.218887215312E-03  2.284906902165E-02
  1.662388792027E-02  1.662389533630E-02  2.264400087569E-02
 -1.974886335884E-03 -1.932181796542E-03 -1.932154970081E-03
  1.974882344673E-03  1.932118968177E-03  1.932165162657E-03
 -9.384801863225E-03 -1.449612301650E-02 -1.449617097097E-02
  1.037054957366E-02 -1.416921759612E-04 -1.416454718528E-04
  4.196855755085E-03 -6.687718338277E-03 -4.370914730516E-03
  4.370977277259E-03  6.687776530708E-03 -4.196860051979E-03
  4.196844439609E-03 -4.370875610033E-03 -6.687784392067E-03
  4.370982825339E-03 -4.196877198352E-03  6.687784358119E-03
 -1.932254821199E-03 -1.974925758249E-03 -1.932193485858E-03
  1.932117196323E-03  1.974976918877E-03  1.932137070543E-03
 -6.687806392498E-03  4.196874280653E-03 -4.370882686289E-03
  6.687763929595E-03  4.370894759284E-03 -4.196879109408E-03
 -1.449605510471E-02 -9.384728978923E-03 -1.449602561387E-02
 -1.416836034593E-04  1.037049000061E-02 -1.418162005996E-04
 -4.370906695737E-03  4.196919322257E-03 -6.687700651028E-03
 -4.196879704117E-03  4.370970879850E-03  6.687815784084E-03
 -1.932269985109E-03 -1.932213308848E-03 -1.974928405035E-03
  1.932145103226E-03  1.932154107352E-03  1.975020085848E-03
 -6.687826547496E-03 -4.370916488109E-03  4.196904276709E-03
  6.687726911669E-03 -4.196858523705E-03  4.370895332694E-03
 -4.370844820585E-03 -6.687733909453E-03  4.196907733700E-03
 -4.196920131399E-03  6.687769857391E-03  4.370941516931E-03
 -1.449604526324E-02 -1.449606173111E-02 -9.384758607340E-03
 -1.416699173993E-04 -1.417139316151E-04  1.037040517721E-02
  2.882110527240E-03  2.882186113303E-03 -3.147967444828E-03
 -2.882074789284E-03 -2.882206129855E-03  3.147954780461E-03
 -4.902944272154E-03 -1.624291280979E-03  6.712343154310E-03
  4.902831629635E-03 -6.712260747544E-03  1.624265433972E-03
 -1.624343442490E-03 -4.902859190292E-03  6.712266460685E-03
 -6.712224350846E-03  4.902870513183E-03  1.624222063940E-03
 -1.662391940432E-02 -1.662387185120E-02 -2.264402436487E-02
 -2.218895037301E-03 -2.218913411295E-03 -2.284914637963E-02
  2.882124711346E-03 -3.147953240929E-03  2.882120444001E-03
 -2.882139268859E-03  3.147942939528E-03 -2.882133360160E-03
 -4.902843144235E-03  6.712309602383E-03 -1.624313347494E-03
  4.902844943325E-03  1.624205764626E-03 -6.712240673414E-03
 -1.662391374150E-02 -2.264401036947E-02 -1.662390452982E-02
 -2.218824697030E-03 -2.284910147172E-02 -2.218887316905E-03
 -1.624370233576E-03  6.712324359267E-03 -4.902945590237E-03
 -6.712261960356E-03  1.624236774347E-03  4.902900081738E-03
 -3.147980447188E-03  2.882178944336E-03  2.882118340870E-03
  3.147922941592E-03 -2.882121529672E-03 -2.882111316327E-03
 -2.264397907139E-02 -1.662389088445E-02 -1.662391050170E-02
 -2.284917466806E-02 -2.218862728074E-03 -2.218833162042E-03
  6.712248472094E-03 -4.902817787091E-03 -1.624324169155E-03
  1.624326006191E-03  4.902802288302E-03 -6.712267505379E-03
  6.712263392710E-03 -1.624275468066E-03 -4.902839366431E-03
  1.624267686479E-03 -6.712264342533E-03  4.902801880753E-03
 -6.111901814876E-03 -6.111979208675E-03 -6.111888680455E-03
  6.111949999718E-03  6.111981879843E-03  6.112000426406E-03
 -1.037046377032E-02  1.417740047609E-04  1.418014783156E-04
  9.384749115887E-03  1.449605711197E-02  1.449610839238E-02
  1.418774298478E-04 -1.037048761203E-02  1.418171290551E-04
  1.449606759183E-02  9.384700274440E-03  1.449609827771E-02
  1.418621290454E-04  1.418718030620E-04 -1.037044073673E-02
  1.449607051732E-02  1.449605147247E-02  9.384685086996E-03
 -1.131085273414E-07 -9.303114597479E-08 -1.371333332094E-07

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.059843827954E-07  1.352220279813E-07 -5.768732332774E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.228491746681E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.893660234912E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.228491746681E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.356608032977E-03 -1.491303446935E-04 -1.491303272320E-04
 -1.491303430885E-04 -2.356608039196E-03 -1.491303529070E-04
 -1.491303275095E-04 -1.491303468335E-04 -2.356608025547E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.349212863824E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.356661099519E-03 -1.491686804198E-04 -1.491686629672E-04
 -1.491686788148E-04 -2.356661105684E-03 -1.491686886202E-04
 -1.491686632447E-04 -1.491686825468E-04 -2.356661092080E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.349220727462E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="62">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00019276                               "
     y3="    0.00019276                               "
     z3="    0.00019276                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35730725                               "
     y3="    1.35730725                               "
     z3="    1.35730725                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.01126782                               "
     y3="    2.71180289                               "
     z3="    2.71180289                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35500726                               "
     y3="    4.06577990                               "
     z3="    4.06577990                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71180289                               "
     y3="   -0.01126782                               "
     z3="    2.71180289                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06577990                               "
     y3="    1.35500727                               "
     z3="    4.06577990                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71180289                               "
     y3="    2.71180289                               "
     z3="   -0.01126782                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06577990                               "
     y3="    4.06577990                               "
     z3="    1.35500727                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42990269                               "
     y3="    0.00935500                               "
     z3="    0.00935500                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78759731                               "
     y3="    1.34814500                               "
     z3="    1.34814500                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42371352                               "
     y3="    2.68773403                               "
     z3="    2.68773403                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79735607                               "
     y3="    4.01277960                               "
     z3="    4.01277960                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13847691                               "
     y3="    0.00222037                               "
     z3="    2.71814403                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49935597                               "
     y3="    1.35527964                               "
     z3="    4.07902309                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13847691                               "
     y3="    2.71814403                               "
     z3="    0.00222037                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49935597                               "
     y3="    4.07902309                               "
     z3="    1.35527964                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00935500                               "
     y3="    5.42990268                               "
     z3="    0.00935499                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34814499                               "
     y3="    6.78759731                               "
     z3="    1.34814499                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00222037                               "
     y3="    8.13847690                               "
     z3="    2.71814402                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35527964                               "
     y3="    9.49935597                               "
     z3="    4.07902309                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68773402                               "
     y3="    5.42371351                               "
     z3="    2.68773402                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01277960                               "
     y3="    6.79735608                               "
     z3="    4.01277959                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71814403                               "
     y3="    8.13847691                               "
     z3="    0.00222037                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07902309                               "
     y3="    9.49935597                               "
     z3="    1.35527964                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00935500                               "
     y3="    0.00935500                               "
     z3="    5.42990268                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34814499                               "
     y3="    1.34814499                               "
     z3="    6.78759731                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00222037                               "
     y3="    2.71814402                               "
     z3="    8.13847690                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35527964                               "
     y3="    4.07902309                               "
     z3="    9.49935596                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71814403                               "
     y3="    0.00222037                               "
     z3="    8.13847691                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07902309                               "
     y3="    1.35527964                               "
     z3="    9.49935597                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68773402                               "
     y3="    2.68773402                               "
     z3="    5.42371351                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01277960                               "
     y3="    4.01277960                               "
     z3="    6.79735607                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42744347                               "
     y3="    5.42744347                               "
     z3="    0.00660026                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.79005653                               "
     y3="    6.79005653                               "
     z3="    1.35089974                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43712473                               "
     y3="    8.14072913                               "
     z3="    2.71234081                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78037528                               "
     y3="    9.50515919                               "
     z3="    4.07677088                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14072913                               "
     y3="    5.43712473                               "
     z3="    2.71234082                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50515918                               "
     y3="    6.78037528                               "
     z3="    4.07677088                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15172010                               "
     y3="    8.15172010                               "
     z3="    0.00249274                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50569711                               "
     y3="    9.50569711                               "
     z3="    1.36876783                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42744347                               "
     y3="    0.00660026                               "
     z3="    5.42744347                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.79005653                               "
     y3="    1.35089974                               "
     z3="    6.79005653                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43712473                               "
     y3="    2.71234082                               "
     z3="    8.14072912                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78037528                               "
     y3="    4.07677088                               "
     z3="    9.50515918                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15172010                               "
     y3="    0.00249274                               "
     z3="    8.15172011                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50569711                               "
     y3="    1.36876783                               "
     z3="    9.50569711                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14072913                               "
     y3="    2.71234081                               "
     z3="    5.43712473                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50515919                               "
     y3="    4.07677088                               "
     z3="    6.78037528                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00660026                               "
     y3="    5.42744347                               "
     z3="    5.42744347                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35089974                               "
     y3="    6.79005653                               "
     z3="    6.79005653                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00249274                               "
     y3="    8.15172010                               "
     z3="    8.15172010                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36876783                               "
     y3="    9.50569711                               "
     z3="    9.50569711                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71234082                               "
     y3="    5.43712473                               "
     z3="    8.14072912                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07677088                               "
     y3="    6.78037528                               "
     z3="    9.50515919                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71234082                               "
     y3="    8.14072913                               "
     z3="    5.43712473                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07677088                               "
     y3="    9.50515919                               "
     z3="    6.78037528                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16187861                               "
     y3="    5.16187862                               "
     z3="    5.16187861                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05562133                               "
     y3="    7.05562132                               "
     z3="    7.05562133                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42014394                               "
     y3="    8.20472038                               "
     z3="    8.20472039                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79378649                               "
     y3="    9.52976597                               "
     z3="    9.52976596                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20472039                               "
     y3="    5.42014394                               "
     z3="    8.20472039                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52976597                               "
     y3="    6.79378649                               "
     z3="    9.52976597                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20472039                               "
     y3="    8.20472039                               "
     z3="    5.42014394                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52976597                               "
     y3="    9.52976597                               "
     z3="    6.79378649                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001721                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029154                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8815565                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9162139                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3320804                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8815113                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002376                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0054900                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8815460                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9162033                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3309069                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8815668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001437                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8815616                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9162189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3316040                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881562                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916219                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.274451                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.331604                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -2.454584494848E-05 -2.457318498177E-05 -2.458992550668E-05
  2.454622642136E-05  2.458221240094E-05  2.456702568976E-05
  2.255030158284E-02  4.679430689638E-03  4.679412546571E-03
  1.785818976809E-02  1.420189283849E-02  1.420187592694E-02
  4.679435110046E-03  2.255030568450E-02  4.679414428542E-03
  1.420190544350E-02  1.785822475255E-02  1.420189322460E-02
  4.679477025579E-03  4.679442353966E-03  2.255037691513E-02
  1.420188382996E-02  1.420186634383E-02  1.785818417555E-02
 -2.646224141744E-03  3.336216773050E-04  3.335493558686E-04
  2.646257817519E-03 -3.337226093968E-04 -3.336897234337E-04
 -4.641392906909E-03 -1.007133968846E-02 -1.007132918098E-02
  6.061346215492E-03 -2.336261874480E-03 -2.336258003790E-03
  4.389898848870E-03 -6.011251155516E-03 -4.096326008206E-03
  4.096335529979E-03  6.011269228840E-03 -4.389887324489E-03
  4.389935777831E-03 -4.096284345310E-03 -6.011249964331E-03
  4.096348452103E-03 -4.389881757745E-03  6.011262233403E-03
  3.336169654390E-04 -2.646218762866E-03  3.336431009149E-04
 -3.336876755918E-04  2.646278912120E-03 -3.337396041250E-04
 -6.011274784247E-03  4.389934199334E-03 -4.096245182314E-03
  6.011277182131E-03  4.096331577576E-03 -4.389938221252E-03
 -1.007127729502E-02 -4.641344921836E-03 -1.007128331063E-02
 -2.336281388964E-03  6.061199733146E-03 -2.336313819558E-03
 -4.096332892900E-03  4.389894935259E-03 -6.011253869619E-03
 -4.389921548169E-03  4.096312528560E-03  6.011294617313E-03
  3.335930610119E-04  3.335900517995E-04 -2.646252743673E-03
 -3.336730574624E-04 -3.337013282324E-04  2.646273427431E-03
 -6.011268835338E-03 -4.096286601191E-03  4.389938964667E-03
  6.011263765663E-03 -4.389949219278E-03  4.096370508068E-03
 -4.096309339939E-03 -6.011285553513E-03  4.389894787806E-03
 -4.389874384910E-03  6.011274318595E-03  4.096358736113E-03
 -1.007132061113E-02 -1.007129957347E-02 -4.641367593599E-03
 -2.336259050456E-03 -2.336305241788E-03  6.061335696906E-03
  3.175727566918E-03  3.175740189423E-03 -3.249630355143E-03
 -3.175697984522E-03 -3.175746970907E-03  3.249621557365E-03
 -3.989279250509E-03 -4.809195183937E-04  5.203203754765E-03
  3.989278460016E-03 -5.203207774352E-03  4.809528102819E-04
 -4.809537408141E-04 -3.989307197342E-03  5.203193224727E-03
 -5.203182787381E-03  3.989296841941E-03  4.809263436703E-04
 -1.420191896817E-02 -1.420189263710E-02 -1.785826271443E-02
 -4.679447725358E-03 -4.679439864831E-03 -2.255037641823E-02
  3.175733434431E-03 -3.249646065813E-03  3.175718197584E-03
 -3.175700966425E-03  3.249601440520E-03 -3.175702271601E-03
 -3.989291669362E-03  5.203251377029E-03 -4.809690649408E-04
  3.989277431613E-03  4.809352880163E-04 -5.203214638557E-03
 -1.420195490362E-02 -1.785828486389E-02 -1.420191564152E-02
 -4.679423015228E-03 -2.255034815431E-02 -4.679404049580E-03
 -4.809701236754E-04  5.203215471103E-03 -3.989313500217E-03
 -5.203226071849E-03  4.809678063930E-04  3.989275163921E-03
 -3.249611464340E-03  3.175719082735E-03  3.175710773798E-03
  3.249586444375E-03 -3.175722716171E-03 -3.175744303951E-03
 -1.785824072169E-02 -1.420189841724E-02 -1.420189590431E-02
 -2.255037511031E-02 -4.679443238782E-03 -4.679459618753E-03
  5.203219240838E-03 -3.989287042667E-03 -4.809972278438E-04
  4.810083923097E-04  3.989305413250E-03 -5.203231921451E-03
  5.203173267397E-03 -4.809350001640E-04 -3.989272437693E-03
  4.809581799489E-04 -5.203256835969E-03  3.989298041326E-03
 -5.484513334033E-03 -5.484524575109E-03 -5.484540130981E-03
  5.484382956022E-03  5.484512844857E-03  5.484407716395E-03
 -6.061336196435E-03  2.336293261685E-03  2.336276763640E-03
  4.641306820700E-03  1.007134694894E-02  1.007134892695E-02
  2.336333257086E-03 -6.061393349595E-03  2.336329198154E-03
  1.007134944426E-02  4.641356591450E-03  1.007132925188E-02
  2.336276108934E-03  2.336285539910E-03 -6.061353462782E-03
  1.007134042262E-02  1.007132161060E-02  4.641346149988E-03
 -3.142412709217E-08 -3.053625440733E-08 -4.547425164336E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.351856384985E-07 -3.888311873584E-07 -4.700657863212E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.225503769151E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.753560876506E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.225503769151E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.356247825448E-03 -1.472127620765E-04 -1.472127712640E-04
 -1.472127602082E-04 -2.356247832659E-03 -1.472127570668E-04
 -1.472127720560E-04 -1.472127598560E-04 -2.356247808689E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.349159486228E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.356247825448E-03 -1.472127620765E-04 -1.472127712640E-04
 -1.472127602082E-04 -2.356247832659E-03 -1.472127570668E-04
 -1.472127720560E-04 -1.472127598560E-04 -2.356247808689E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.349159486228E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="63">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00019035                               "
     y3="    0.00019035                               "
     z3="    0.00019035                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35730965                               "
     y3="    1.35730966                               "
     z3="    1.35730966                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.01105238                               "
     y3="    2.71184044                               "
     z3="    2.71184044                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35519079                               "
     y3="    4.06592192                               "
     z3="    4.06592192                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71184044                               "
     y3="   -0.01105238                               "
     z3="    2.71184043                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06592192                               "
     y3="    1.35519079                               "
     z3="    4.06592192                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71184043                               "
     y3="    2.71184044                               "
     z3="   -0.01105238                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06592192                               "
     y3="    4.06592192                               "
     z3="    1.35519079                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42987941                               "
     y3="    0.00935174                               "
     z3="    0.00935174                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78762059                               "
     y3="    1.34814825                               "
     z3="    1.34814825                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42365588                               "
     y3="    2.68762563                               "
     z3="    2.68762563                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79742598                               "
     y3="    4.01276360                               "
     z3="    4.01276360                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13851814                               "
     y3="    0.00216124                               "
     z3="    2.71810427                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49939573                               "
     y3="    1.35533876                               "
     z3="    4.07898186                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13851814                               "
     y3="    2.71810427                               "
     z3="    0.00216125                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49939573                               "
     y3="    4.07898186                               "
     z3="    1.35533876                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00935174                               "
     y3="    5.42987940                               "
     z3="    0.00935174                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34814825                               "
     y3="    6.78762058                               "
     z3="    1.34814824                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00216124                               "
     y3="    8.13851813                               "
     z3="    2.71810426                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35533876                               "
     y3="    9.49939573                               "
     z3="    4.07898186                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68762562                               "
     y3="    5.42365588                               "
     z3="    2.68762562                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01276360                               "
     y3="    6.79742599                               "
     z3="    4.01276359                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71810427                               "
     y3="    8.13851814                               "
     z3="    0.00216124                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07898186                               "
     y3="    9.49939574                               "
     z3="    1.35533876                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00935174                               "
     y3="    0.00935174                               "
     z3="    5.42987941                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34814825                               "
     y3="    1.34814825                               "
     z3="    6.78762058                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00216124                               "
     y3="    2.71810426                               "
     z3="    8.13851813                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35533876                               "
     y3="    4.07898186                               "
     z3="    9.49939572                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71810427                               "
     y3="    0.00216124                               "
     z3="    8.13851813                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07898186                               "
     y3="    1.35533876                               "
     z3="    9.49939573                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68762562                               "
     y3="    2.68762563                               "
     z3="    5.42365588                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01276360                               "
     y3="    4.01276360                               "
     z3="    6.79742598                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42747286                               "
     y3="    5.42747286                               "
     z3="    0.00656963                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.79002714                               "
     y3="    6.79002714                               "
     z3="    1.35093037                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43708418                               "
     y3="    8.14072130                               "
     z3="    2.71239461                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78041584                               "
     y3="    9.50510539                               "
     z3="    4.07677870                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14072130                               "
     y3="    5.43708417                               "
     z3="    2.71239461                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50510539                               "
     y3="    6.78041584                               "
     z3="    4.07677870                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15157808                               "
     y3="    8.15157809                               "
     z3="    0.00230922                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50565957                               "
     y3="    9.50565957                               "
     z3="    1.36855239                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42747286                               "
     y3="    0.00656963                               "
     z3="    5.42747286                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.79002714                               "
     y3="    1.35093037                               "
     z3="    6.79002714                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43708417                               "
     y3="    2.71239461                               "
     z3="    8.14072130                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78041584                               "
     y3="    4.07677870                               "
     z3="    9.50510539                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15157808                               "
     y3="    0.00230922                               "
     z3="    8.15157809                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50565957                               "
     y3="    1.36855239                               "
     z3="    9.50565957                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14072130                               "
     y3="    2.71239461                               "
     z3="    5.43708417                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50510539                               "
     y3="    4.07677870                               "
     z3="    6.78041583                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00656962                               "
     y3="    5.42747286                               "
     z3="    5.42747286                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35093037                               "
     y3="    6.79002714                               "
     z3="    6.79002714                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00230922                               "
     y3="    8.15157809                               "
     z3="    8.15157808                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36855239                               "
     y3="    9.50565957                               "
     z3="    9.50565957                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71239461                               "
     y3="    5.43708417                               "
     z3="    8.14072130                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07677870                               "
     y3="    6.78041584                               "
     z3="    9.50510539                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71239461                               "
     y3="    8.14072130                               "
     z3="    5.43708417                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07677870                               "
     y3="    9.50510539                               "
     z3="    6.78041583                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16182464                               "
     y3="    5.16182464                               "
     z3="    5.16182463                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05567530                               "
     y3="    7.05567529                               "
     z3="    7.05567530                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42007403                               "
     y3="    8.20473639                               "
     z3="    8.20473639                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79384412                               "
     y3="    9.52987436                               "
     z3="    9.52987436                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20473640                               "
     y3="    5.42007403                               "
     z3="    8.20473639                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52987437                               "
     y3="    6.79384412                               "
     z3="    9.52987437                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20473639                               "
     y3="    8.20473639                               "
     z3="    5.42007403                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52987437                               "
     y3="    9.52987437                               "
     z3="    6.79384412                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874998                               "
     z3="    6.10874998                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819169                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000894                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017615                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816616                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9163189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3315213                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001388                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0034966                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816563                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9163136                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3310701                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816662                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000922                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816637                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9163210                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3312972                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881664                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916321                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.272396                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.331297                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  2.389804237391E-04  2.390593993035E-04  2.390548309331E-04
 -2.390541597885E-04 -2.390455814456E-04 -2.390811102855E-04
  1.046209337970E-02  4.658091633788E-03  4.658075092209E-03
  1.503976046576E-02  1.287839219805E-02  1.287837306171E-02
  4.658091015409E-03  1.046209131547E-02  4.658089598859E-03
  1.287837550437E-02  1.503975899451E-02  1.287839237827E-02
  4.658097213466E-03  4.658102798337E-03  1.046210120157E-02
  1.287836925286E-02  1.287835826055E-02  1.503972480104E-02
 -2.842128587574E-03  1.364306576572E-03  1.364339340036E-03
  2.842179093030E-03 -1.364366188267E-03 -1.364354483057E-03
 -1.440528506504E-03 -7.652756782634E-03 -7.652819828018E-03
  2.713357437982E-03 -3.411265056970E-03 -3.411205101256E-03
  4.671046497271E-03 -5.627070165326E-03 -4.067930019815E-03
  4.067887632032E-03  5.627148453113E-03 -4.671031578097E-03
  4.671071438470E-03 -4.067929280981E-03 -5.627063788157E-03
  4.067912057591E-03 -4.671064919851E-03  5.627113133113E-03
  1.364339282590E-03 -2.842143200336E-03  1.364320757997E-03
 -1.364332576529E-03  2.842136280965E-03 -1.364355411443E-03
 -5.627091288436E-03  4.671027490601E-03 -4.067889321892E-03
  5.627107415129E-03  4.067904451162E-03 -4.671049337765E-03
 -7.652680307757E-03 -1.440506582574E-03 -7.652718593237E-03
 -3.411341138408E-03  2.713311303914E-03 -3.411339680472E-03
 -4.067914719425E-03  4.671086092239E-03 -5.627061336443E-03
 -4.671014590599E-03  4.067913557429E-03  5.627109530705E-03
  1.364317825658E-03  1.364285771891E-03 -2.842145322515E-03
 -1.364315526492E-03 -1.364347324996E-03  2.842149699663E-03
 -5.627087838296E-03 -4.067884866120E-03  4.671048948414E-03
  5.627114457371E-03 -4.671061484063E-03  4.067981129524E-03
 -4.067922855434E-03 -5.627125782707E-03  4.671056499824E-03
 -4.671066845050E-03  5.627114507102E-03  4.067945725719E-03
 -7.652726769555E-03 -7.652729758067E-03 -1.440494374031E-03
 -3.411252689110E-03 -3.411268540621E-03  2.713251439982E-03
  3.120426079441E-03  3.120446246929E-03 -3.673029133046E-03
 -3.120444958335E-03 -3.120431868963E-03  3.673037246234E-03
 -3.267608014730E-03  1.845228235491E-04  4.128012440802E-03
  3.267541207815E-03 -4.128007796267E-03 -1.845466836165E-04
  1.845197195122E-04 -3.267561271478E-03  4.128002955295E-03
 -4.127967594669E-03  3.267560872717E-03 -1.845797448081E-04
 -1.287832728986E-02 -1.287837230205E-02 -1.503974356278E-02
 -4.658036591829E-03 -4.658049269775E-03 -1.046208373901E-02
  3.120450087467E-03 -3.673016721084E-03  3.120437376674E-03
 -3.120440597154E-03  3.672979847779E-03 -3.120425249136E-03
 -3.267558453841E-03  4.128032007666E-03  1.845596632963E-04
  3.267531648940E-03 -1.845445151100E-04 -4.128007272024E-03
 -1.287838672905E-02 -1.503973560083E-02 -1.287836476517E-02
 -4.658043694817E-03 -1.046209120812E-02 -4.658003730958E-03
  1.845276307539E-04  4.128035695837E-03 -3.267612067588E-03
 -4.127975014025E-03 -1.845797770970E-04  3.267557373044E-03
 -3.673085695050E-03  3.120457316293E-03  3.120427760535E-03
  3.673001110672E-03 -3.120405844613E-03 -3.120395886754E-03
 -1.503970014409E-02 -1.287839084960E-02 -1.287835197706E-02
 -1.046205901313E-02 -4.658055774285E-03 -4.658055014482E-03
  4.128046812601E-03 -3.267542200027E-03  1.845350834571E-04
 -1.845546404615E-04  3.267488982706E-03 -4.127982622165E-03
  4.128041526612E-03  1.845070894786E-04 -3.267589918775E-03
 -1.845720433458E-04 -4.127986775448E-03  3.267534458000E-03
 -4.985871080746E-03 -4.985947068541E-03 -4.985893548829E-03
  4.985751970389E-03  4.985771756084E-03  4.985781657240E-03
 -2.713393693463E-03  3.411409317366E-03  3.411374624581E-03
  1.440511000571E-03  7.652781208325E-03  7.652759133125E-03
  3.411342987417E-03 -2.713406500446E-03  3.411356663719E-03
  7.652777138667E-03  1.440570010131E-03  7.652787398845E-03
  3.411378750696E-03  3.411360600327E-03 -2.713447285702E-03
  7.652761224283E-03  7.652793939035E-03  1.440510425111E-03
 -6.602547038942E-08 -5.809956737111E-08 -7.386479658756E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.596152439237E-07  5.784096260439E-08  7.607633481960E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.150397604658E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.588567096330E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.150397604658E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.350685289445E-03 -1.467616420914E-04 -1.467616400873E-04
 -1.467616411049E-04 -2.350685292497E-03 -1.467616392327E-04
 -1.467616436087E-04 -1.467616399996E-04 -2.350685276836E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.348335204420E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.350686854960E-03 -1.467625508429E-04 -1.467625488390E-04
 -1.467625498565E-04 -2.350686858012E-03 -1.467625479836E-04
 -1.467625523604E-04 -1.467625487506E-04 -2.350686842352E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.348335436405E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="64">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00018999                               "
     y3="    0.00018999                               "
     z3="    0.00018999                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35731001                               "
     y3="    1.35731001                               "
     z3="    1.35731001                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.01077923                               "
     y3="    2.71190952                               "
     z3="    2.71190952                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35546989                               "
     y3="    4.06614730                               "
     z3="    4.06614730                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71190951                               "
     y3="   -0.01077923                               "
     z3="    2.71190951                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06614730                               "
     y3="    1.35546990                               "
     z3="    4.06614730                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71190951                               "
     y3="    2.71190952                               "
     z3="   -0.01077923                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06614730                               "
     y3="    4.06614730                               "
     z3="    1.35546989                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42983693                               "
     y3="    0.00935915                               "
     z3="    0.00935914                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78766307                               "
     y3="    1.34814085                               "
     z3="    1.34814085                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42359310                               "
     y3="    2.68747010                               "
     z3="    2.68747010                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79750946                               "
     y3="    4.01272335                               "
     z3="    4.01272335                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13859063                               "
     y3="    0.00206540                               "
     z3="    2.71803767                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49946234                               "
     y3="    1.35543460                               "
     z3="    4.07890937                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13859063                               "
     y3="    2.71803767                               "
     z3="    0.00206541                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49946234                               "
     y3="    4.07890937                               "
     z3="    1.35543460                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00935915                               "
     y3="    5.42983692                               "
     z3="    0.00935914                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34814084                               "
     y3="    6.78766307                               "
     z3="    1.34814084                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00206540                               "
     y3="    8.13859062                               "
     z3="    2.71803766                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35543460                               "
     y3="    9.49946233                               "
     z3="    4.07890937                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68747009                               "
     y3="    5.42359310                               "
     z3="    2.68747009                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01272335                               "
     y3="    6.79750946                               "
     z3="    4.01272334                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71803767                               "
     y3="    8.13859063                               "
     z3="    0.00206540                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07890937                               "
     y3="    9.49946234                               "
     z3="    1.35543460                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00935915                               "
     y3="    0.00935914                               "
     z3="    5.42983693                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34814084                               "
     y3="    1.34814084                               "
     z3="    6.78766306                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00206540                               "
     y3="    2.71803766                               "
     z3="    8.13859062                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35543460                               "
     y3="    4.07890937                               "
     z3="    9.49946233                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71803767                               "
     y3="    0.00206540                               "
     z3="    8.13859062                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07890937                               "
     y3="    1.35543460                               "
     z3="    9.49946233                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68747009                               "
     y3="    2.68747009                               "
     z3="    5.42359310                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01272335                               "
     y3="    4.01272335                               "
     z3="    6.79750945                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42752295                               "
     y3="    5.42752295                               "
     z3="    0.00651423                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78997705                               "
     y3="    6.78997705                               "
     z3="    1.35098577                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43702292                               "
     y3="    8.14071566                               "
     z3="    2.71247430                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78047709                               "
     y3="    9.50502570                               "
     z3="    4.07678435                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14071566                               "
     y3="    5.43702292                               "
     z3="    2.71247430                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50502570                               "
     y3="    6.78047709                               "
     z3="    4.07678435                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15135270                               "
     y3="    8.15135270                               "
     z3="    0.00203011                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50559049                               "
     y3="    9.50559049                               "
     z3="    1.36827924                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42752295                               "
     y3="    0.00651423                               "
     z3="    5.42752294                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78997705                               "
     y3="    1.35098577                               "
     z3="    6.78997705                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43702292                               "
     y3="    2.71247430                               "
     z3="    8.14071566                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78047709                               "
     y3="    4.07678434                               "
     z3="    9.50502570                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15135270                               "
     y3="    0.00203011                               "
     z3="    8.15135270                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50559049                               "
     y3="    1.36827924                               "
     z3="    9.50559049                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14071566                               "
     y3="    2.71247430                               "
     z3="    5.43702292                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50502570                               "
     y3="    4.07678434                               "
     z3="    6.78047709                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00651423                               "
     y3="    5.42752295                               "
     z3="    5.42752295                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35098577                               "
     y3="    6.78997705                               "
     z3="    6.78997705                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00203011                               "
     y3="    8.15135270                               "
     z3="    8.15135270                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36827924                               "
     y3="    9.50559049                               "
     z3="    9.50559049                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71247430                               "
     y3="    5.43702292                               "
     z3="    8.14071566                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07678434                               "
     y3="    6.78047709                               "
     z3="    9.50502570                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71247430                               "
     y3="    8.14071566                               "
     z3="    5.43702292                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07678435                               "
     y3="    9.50502570                               "
     z3="    6.78047709                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16173829                               "
     y3="    5.16173830                               "
     z3="    5.16173829                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05576165                               "
     y3="    7.05576164                               "
     z3="    7.05576165                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41999055                               "
     y3="    8.20477663                               "
     z3="    8.20477664                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79390690                               "
     y3="    9.53002990                               "
     z3="    9.53002990                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20477664                               "
     y3="    5.41999055                               "
     z3="    8.20477664                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53002990                               "
     y3="    6.79390690                               "
     z3="    9.53002990                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20477664                               "
     y3="    8.20477664                               "
     z3="    5.41999056                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53002990                               "
     y3="    9.53002990                               "
     z3="    6.79390690                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874998                               "
     z3="    6.10874997                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8821359                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001174                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028918                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817515                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3313733                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817125                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001879                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0047572                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9163994                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3305175                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817597                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001237                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001544                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817554                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164127                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3309930                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881755                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916413                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.269484                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330993                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  2.846787575578E-04  2.846915733086E-04  2.846799867314E-04
 -2.846679524418E-04 -2.846531375981E-04 -2.846313362844E-04
  1.043662153255E-02  6.324226245256E-03  6.324237583240E-03
 -1.705162614391E-03  1.706376955515E-03  1.706366444064E-03
  6.324237329838E-03  1.043657071829E-02  6.324269444929E-03
  1.706338718410E-03 -1.705181870663E-03  1.706378159760E-03
  6.324254625606E-03  6.324261444982E-03  1.043655107534E-02
  1.706349509400E-03  1.706330458354E-03 -1.705139531914E-03
 -3.308816496703E-03  2.637506881129E-03  2.637508966437E-03
  3.308822734782E-03 -2.637502559554E-03 -2.637523846210E-03
  2.689293153997E-03 -4.537366016224E-03 -4.537401506910E-03
 -1.312169645833E-03 -4.545541610815E-03 -4.545562353993E-03
  4.785897763862E-03 -4.811180098512E-03 -3.735892055852E-03
  3.735817785495E-03  4.811208264924E-03 -4.785887587411E-03
  4.785920523988E-03 -3.735867563814E-03 -4.811180324369E-03
  3.735841176984E-03 -4.785855394350E-03  4.811199028270E-03
  2.637502308280E-03 -3.308798067425E-03  2.637540941733E-03
 -2.637553333018E-03  3.308805760488E-03 -2.637526647823E-03
 -4.811159223567E-03  4.785888570975E-03 -3.735867063126E-03
  4.811220256861E-03  3.735839413884E-03 -4.785916061971E-03
 -4.537368836533E-03  2.689309437930E-03 -4.537384407105E-03
 -4.545513085823E-03 -1.312176237471E-03 -4.545507146877E-03
 -3.735889775296E-03  4.785905766958E-03 -4.811212008330E-03
 -4.785848489434E-03  3.735820214229E-03  4.811240007196E-03
  2.637494738824E-03  2.637499195365E-03 -3.308814190192E-03
 -2.637526471025E-03 -2.637528252909E-03  3.308813514617E-03
 -4.811206592145E-03 -3.735852799457E-03  4.785862426780E-03
  4.811171579196E-03 -4.785916196343E-03  3.735859237587E-03
 -3.735894454246E-03 -4.811176573490E-03  4.785920386352E-03
 -4.785913884270E-03  4.811196208939E-03  3.735824705314E-03
 -4.537360424117E-03 -4.537361171568E-03  2.689302342159E-03
 -4.545461934328E-03 -4.545518201714E-03 -1.312197030333E-03
  3.013351383473E-03  3.013347017271E-03 -4.116711131692E-03
 -3.013292707155E-03 -3.013335324769E-03  4.116673487209E-03
 -2.429686115025E-03  9.600586335805E-04  2.624614402438E-03
  2.429653867143E-03 -2.624658112469E-03 -9.600300568791E-04
  9.600149328396E-04 -2.429686412565E-03  2.624600083855E-03
 -2.624601452095E-03  2.429662172182E-03 -9.600272816247E-04
 -1.706345036294E-03 -1.706356021608E-03  1.705192859540E-03
 -6.324309389181E-03 -6.324277049725E-03 -1.043655708033E-02
  3.013340290618E-03 -4.116710588151E-03  3.013345505175E-03
 -3.013310313541E-03  4.116678239278E-03 -3.013318976475E-03
 -2.429666857575E-03  2.624657846181E-03  9.600448380480E-04
  2.429645823757E-03 -9.600331641406E-04 -2.624615058624E-03
 -1.706357911348E-03  1.705184100276E-03 -1.706371851783E-03
 -6.324292158352E-03 -1.043653191738E-02 -6.324261278524E-03
  9.600791026923E-04  2.624641023686E-03 -2.429639180335E-03
 -2.624637472985E-03 -9.600676242070E-04  2.429659103074E-03
 -4.116676209412E-03  3.013340647312E-03  3.013334093002E-03
  4.116687842904E-03 -3.013308286100E-03 -3.013341631419E-03
  1.705210151804E-03 -1.706306471075E-03 -1.706334277232E-03
 -1.043655198499E-02 -6.324317833519E-03 -6.324330470357E-03
  2.624623570648E-03 -2.429626249209E-03  9.600390697989E-04
 -9.600409932807E-04  2.429640156754E-03 -2.624630032437E-03
  2.624592305799E-03  9.599781405582E-04 -2.429661685071E-03
 -9.600311212931E-04 -2.624632221038E-03  2.429641839483E-03
 -4.223739162379E-03 -4.223747668186E-03 -4.223706485460E-03
  4.223601228559E-03  4.223635036358E-03  4.223639380835E-03
  1.312253904465E-03  4.545491540828E-03  4.545479628184E-03
 -2.689214180468E-03  4.537397273378E-03  4.537400814540E-03
  4.545576807866E-03  1.312192954128E-03  4.545493747405E-03
  4.537380378115E-03 -2.689261620909E-03  4.537370250863E-03
  4.545478046459E-03  4.545540989740E-03  1.312249735652E-03
  4.537399227741E-03  4.537383324342E-03 -2.689278514406E-03
 -3.608082656911E-08 -5.663012948856E-08 -4.977631811162E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.900113820279E-08 -1.227407079471E-07 -1.747780617901E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.104366215326E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.397853114451E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.104366215326E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345188885230E-03 -1.400939093527E-04 -1.400938989694E-04
 -1.400939045743E-04 -2.345188889245E-03 -1.400938940556E-04
 -1.400939014955E-04 -1.400938905617E-04 -2.345188876632E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347520722567E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.345193959900E-03 -1.400969245631E-04 -1.400969141791E-04
 -1.400969197846E-04 -2.345193963919E-03 -1.400969092650E-04
 -1.400969167052E-04 -1.400969057711E-04 -2.345193951306E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.347521474555E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="65">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00019223                               "
     y3="    0.00019223                               "
     z3="    0.00019223                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35730777                               "
     y3="    1.35730777                               "
     z3="    1.35730777                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.01043944                               "
     y3="    2.71202862                               "
     z3="    2.71202862                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35570574                               "
     y3="    4.06636550                               "
     z3="    4.06636550                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71202862                               "
     y3="   -0.01043944                               "
     z3="    2.71202862                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06636550                               "
     y3="    1.35570574                               "
     z3="    4.06636550                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71202862                               "
     y3="    2.71202862                               "
     z3="   -0.01043944                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06636550                               "
     y3="    4.06636550                               "
     z3="    1.35570574                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42976891                               "
     y3="    0.00938956                               "
     z3="    0.00938955                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78773109                               "
     y3="    1.34811044                               "
     z3="    1.34811044                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42356081                               "
     y3="    2.68728927                               "
     z3="    2.68728927                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79757278                               "
     y3="    4.01264621                               "
     z3="    4.01264621                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13869895                               "
     y3="    0.00193584                               "
     z3="    2.71794410                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49955591                               "
     y3="    1.35556417                               "
     z3="    4.07880105                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13869895                               "
     y3="    2.71794410                               "
     z3="    0.00193584                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49955591                               "
     y3="    4.07880105                               "
     z3="    1.35556417                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00938956                               "
     y3="    5.42976891                               "
     z3="    0.00938955                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34811043                               "
     y3="    6.78773108                               "
     z3="    1.34811043                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00193583                               "
     y3="    8.13869895                               "
     z3="    2.71794409                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35556417                               "
     y3="    9.49955590                               "
     z3="    4.07880104                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68728926                               "
     y3="    5.42356081                               "
     z3="    2.68728927                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01264621                               "
     y3="    6.79757277                               "
     z3="    4.01264620                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71794410                               "
     y3="    8.13869895                               "
     z3="    0.00193584                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07880105                               "
     y3="    9.49955591                               "
     z3="    1.35556417                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00938955                               "
     y3="    0.00938955                               "
     z3="    5.42976891                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34811044                               "
     y3="    1.34811043                               "
     z3="    6.78773108                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00193584                               "
     y3="    2.71794409                               "
     z3="    8.13869895                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35556417                               "
     y3="    4.07880104                               "
     z3="    9.49955590                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71794410                               "
     y3="    0.00193584                               "
     z3="    8.13869895                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07880105                               "
     y3="    1.35556417                               "
     z3="    9.49955590                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68728927                               "
     y3="    2.68728927                               "
     z3="    5.42356081                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01264621                               "
     y3="    4.01264621                               "
     z3="    6.79757277                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42759515                               "
     y3="    5.42759515                               "
     z3="    0.00642731                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78990485                               "
     y3="    6.78990485                               "
     z3="    1.35107269                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43694592                               "
     y3="    8.14071923                               "
     z3="    2.71256965                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78055409                               "
     y3="    9.50493035                               "
     z3="    4.07678078                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14071923                               "
     y3="    5.43694592                               "
     z3="    2.71256965                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50493035                               "
     y3="    6.78055409                               "
     z3="    4.07678078                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15113450                               "
     y3="    8.15113450                               "
     z3="    0.00179426                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50547138                               "
     y3="    9.50547138                               "
     z3="    1.36793945                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42759515                               "
     y3="    0.00642731                               "
     z3="    5.42759515                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78990485                               "
     y3="    1.35107269                               "
     z3="    6.78990485                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43694592                               "
     y3="    2.71256965                               "
     z3="    8.14071922                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78055409                               "
     y3="    4.07678078                               "
     z3="    9.50493035                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15113450                               "
     y3="    0.00179426                               "
     z3="    8.15113450                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50547138                               "
     y3="    1.36793945                               "
     z3="    9.50547139                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14071923                               "
     y3="    2.71256965                               "
     z3="    5.43694592                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50493035                               "
     y3="    4.07678078                               "
     z3="    6.78055409                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00642731                               "
     y3="    5.42759515                               "
     z3="    5.42759515                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35107269                               "
     y3="    6.78990485                               "
     z3="    6.78990485                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00179427                               "
     y3="    8.15113450                               "
     z3="    8.15113450                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36793945                               "
     y3="    9.50547139                               "
     z3="    9.50547139                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71256965                               "
     y3="    5.43694592                               "
     z3="    8.14071922                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07678078                               "
     y3="    6.78055409                               "
     z3="    9.50493035                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71256965                               "
     y3="    8.14071923                               "
     z3="    5.43694592                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07678078                               "
     y3="    9.50493035                               "
     z3="    6.78055409                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16162256                               "
     y3="    5.16162256                               "
     z3="    5.16162255                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05587738                               "
     y3="    7.05587737                               "
     z3="    7.05587738                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41992724                               "
     y3="    8.20485378                               "
     z3="    8.20485378                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79393919                               "
     y3="    9.53021072                               "
     z3="    9.53021072                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20485379                               "
     y3="    5.41992724                               "
     z3="    8.20485378                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53021073                               "
     y3="    6.79393920                               "
     z3="    9.53021073                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20485378                               "
     y3="    8.20485378                               "
     z3="    5.41992724                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53021073                               "
     y3="    9.53021073                               "
     z3="    6.79393920                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874998                               "
     z3="    6.10874997                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8823015                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001478                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0045026                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817899                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164472                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3312907                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817410                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002532                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0095349                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817777                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164350                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3296064                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817992                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001650                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003520                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817942                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164515                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3307387                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881794                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916451                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.266713                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330739                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -5.198434389228E-05 -5.204266756074E-05 -5.205419050491E-05
  5.203673478501E-05  5.199120361537E-05  5.196320729313E-05
  9.783395929000E-03  6.918968142290E-03  6.918993422704E-03
 -1.551382793478E-02 -8.751976741938E-03 -8.751999589698E-03
  6.918937429719E-03  9.783435461334E-03  6.918951130998E-03
 -8.751976951964E-03 -1.551383197671E-02 -8.751971600228E-03
  6.918936528708E-03  6.918915047255E-03  9.783425367495E-03
 -8.751999482996E-03 -8.751957009345E-03 -1.551384294879E-02
 -4.068868244034E-03  3.827876159072E-03  3.827922214206E-03
  4.068903827263E-03 -3.827884411756E-03 -3.827903788597E-03
  5.421241399427E-03 -2.047581406679E-03 -2.047580975558E-03
 -5.138147639508E-03 -5.290807062760E-03 -5.290822677947E-03
  4.737698959703E-03 -3.639552581804E-03 -3.234615498825E-03
  3.234587082876E-03  3.639556493048E-03 -4.737691956687E-03
  4.737643979032E-03 -3.234581833730E-03 -3.639540846384E-03
  3.234609077999E-03 -4.737694203109E-03  3.639541776352E-03
  3.827868195206E-03 -4.068857342894E-03  3.827868365761E-03
 -3.827869370557E-03  4.068846454890E-03 -3.827931888097E-03
 -3.639571372563E-03  4.737701709401E-03 -3.234596254350E-03
  3.639559396492E-03  3.234630453869E-03 -4.737674777626E-03
 -2.047589677293E-03  5.421217384604E-03 -2.047600057266E-03
 -5.290799883374E-03 -5.138081605707E-03 -5.290781134461E-03
 -3.234568616905E-03  4.737684740124E-03 -3.639537367860E-03
 -4.737687494349E-03  3.234619246843E-03  3.639502742579E-03
  3.827868968065E-03  3.827871083330E-03 -4.068853419409E-03
 -3.827844627107E-03 -3.827921681817E-03  4.068851229097E-03
 -3.639592211647E-03 -3.234551271212E-03  4.737667971473E-03
  3.639555933955E-03 -4.737638587461E-03  3.234642416614E-03
 -3.234626598425E-03 -3.639552831256E-03  4.737702127199E-03
 -4.737656408917E-03  3.639557276209E-03  3.234631558178E-03
 -2.047602465111E-03 -2.047577501700E-03  5.421191632253E-03
 -5.290784224899E-03 -5.290770058731E-03 -5.138005036045E-03
  2.552977272530E-03  2.552952934699E-03 -4.502117634131E-03
 -2.552995505201E-03 -2.552988623636E-03  4.502138178253E-03
  4.654810214450E-03 -2.417810185574E-03 -4.729366855921E-03
 -4.654760242395E-03  4.729388196279E-03  2.417738703808E-03
 -2.417793230020E-03  4.654828777077E-03 -4.729361656295E-03
  4.729363033790E-03 -4.654768865897E-03  2.417788321741E-03
  8.752018711218E-03  8.752048982540E-03  1.551395019904E-02
 -6.918956594338E-03 -6.918956137998E-03 -9.783473179611E-03
  2.552984091069E-03 -4.502193425973E-03  2.552963344883E-03
 -2.552991929757E-03  4.502194131816E-03 -2.552987988270E-03
  4.654797116572E-03 -4.729335092054E-03 -2.417786599802E-03
 -4.654756392994E-03  2.417765704442E-03  4.729372480657E-03
  8.752049174770E-03  1.551394631639E-02  8.752054542957E-03
 -6.918988486431E-03 -9.783482215553E-03 -6.918952887583E-03
 -2.417791418989E-03 -4.729412822648E-03  4.654814306445E-03
  4.729392554768E-03  2.417786699188E-03 -4.654749901061E-03
 -4.502118515930E-03  2.552989545175E-03  2.552967457454E-03
  4.502164837109E-03 -2.552970204536E-03 -2.553001593407E-03
  1.551395968542E-02  8.752068578229E-03  8.752067321416E-03
 -9.783483046847E-03 -6.918922026492E-03 -6.918943528509E-03
 -4.729343439425E-03  4.654756187558E-03 -2.417796358452E-03
  2.417747836208E-03 -4.654729906921E-03  4.729371001113E-03
 -4.729372894847E-03 -2.417812720744E-03  4.654769900580E-03
  2.417767801916E-03  4.729354281900E-03 -4.654756746539E-03
 -3.229695059147E-03 -3.229594972456E-03 -3.229720059091E-03
  3.229486451032E-03  3.229478517593E-03  3.229436227381E-03
  5.138043514759E-03  5.290812483044E-03  5.290795556226E-03
 -5.421210701305E-03  2.047632616562E-03  2.047640215061E-03
  5.290749398311E-03  5.138074903578E-03  5.290829777465E-03
  2.047625408526E-03 -5.421203968969E-03  2.047617400821E-03
  5.290807739096E-03  5.290776965646E-03  5.138066273771E-03
  2.047647835314E-03  2.047666434992E-03 -5.421213159981E-03
  5.734169304711E-08  5.558176903987E-08  5.012186069707E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.845482635388E-08  4.067487356278E-07  5.433614683322E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.155139596854E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.551128315376E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.155139596854E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333918460750E-03 -1.364944533125E-04 -1.364944550532E-04
 -1.364944505856E-04 -2.333918459236E-03 -1.364944564656E-04
 -1.364944558957E-04 -1.364944623747E-04 -2.333918458951E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345850620027E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333926445147E-03 -1.364985829974E-04 -1.364985847388E-04
 -1.364985802705E-04 -2.333926443639E-03 -1.364985861513E-04
 -1.364985855812E-04 -1.364985920604E-04 -2.333926443356E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345851803192E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="66">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00019382                               "
     y3="    0.00019382                               "
     z3="    0.00019382                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35730618                               "
     y3="    1.35730619                               "
     z3="    1.35730619                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.01005220                               "
     y3="    2.71219340                               "
     z3="    2.71219340                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35578888                               "
     y3="    4.06648904                               "
     z3="    4.06648904                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71219340                               "
     y3="   -0.01005220                               "
     z3="    2.71219340                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06648904                               "
     y3="    1.35578888                               "
     z3="    4.06648904                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71219340                               "
     y3="    2.71219340                               "
     z3="   -0.01005221                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06648904                               "
     y3="    4.06648904                               "
     z3="    1.35578888                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42967383                               "
     y3="    0.00944878                               "
     z3="    0.00944878                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78782617                               "
     y3="    1.34805121                               "
     z3="    1.34805121                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42357687                               "
     y3="    2.68710948                               "
     z3="    2.68710948                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79758699                               "
     y3="    4.01253275                               "
     z3="    4.01253275                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13883588                               "
     y3="    0.00178893                               "
     z3="    2.71783296                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49966704                               "
     y3="    1.35571107                               "
     z3="    4.07866412                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13883588                               "
     y3="    2.71783296                               "
     z3="    0.00178894                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49966704                               "
     y3="    4.07866412                               "
     z3="    1.35571108                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00944878                               "
     y3="    5.42967382                               "
     z3="    0.00944878                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34805121                               "
     y3="    6.78782617                               "
     z3="    1.34805120                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00178893                               "
     y3="    8.13883587                               "
     z3="    2.71783295                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35571107                               "
     y3="    9.49966704                               "
     z3="    4.07866412                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68710948                               "
     y3="    5.42357687                               "
     z3="    2.68710948                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01253274                               "
     y3="    6.79758699                               "
     z3="    4.01253274                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71783296                               "
     y3="    8.13883588                               "
     z3="    0.00178893                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07866412                               "
     y3="    9.49966705                               "
     z3="    1.35571107                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00944878                               "
     y3="    0.00944878                               "
     z3="    5.42967383                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34805121                               "
     y3="    1.34805120                               "
     z3="    6.78782617                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00178893                               "
     y3="    2.71783295                               "
     z3="    8.13883587                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35571107                               "
     y3="    4.07866412                               "
     z3="    9.49966704                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71783296                               "
     y3="    0.00178893                               "
     z3="    8.13883587                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07866412                               "
     y3="    1.35571107                               "
     z3="    9.49966704                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68710948                               "
     y3="    2.68710948                               "
     z3="    5.42357687                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01253275                               "
     y3="    4.01253275                               "
     z3="    6.79758698                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42768139                               "
     y3="    5.42768139                               "
     z3="    0.00631161                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78981862                               "
     y3="    6.78981861                               "
     z3="    1.35118838                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43691536                               "
     y3="    8.14070231                               "
     z3="    2.71261610                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78058465                               "
     y3="    9.50488390                               "
     z3="    4.07679770                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14070231                               "
     y3="    5.43691536                               "
     z3="    2.71261610                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50488390                               "
     y3="    6.78058465                               "
     z3="    4.07679770                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15101096                               "
     y3="    8.15101096                               "
     z3="    0.00171113                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50530660                               "
     y3="    9.50530660                               "
     z3="    1.36755221                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42768139                               "
     y3="    0.00631162                               "
     z3="    5.42768138                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78981861                               "
     y3="    1.35118838                               "
     z3="    6.78981861                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43691536                               "
     y3="    2.71261610                               "
     z3="    8.14070231                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78058465                               "
     y3="    4.07679769                               "
     z3="    9.50488390                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15101096                               "
     y3="    0.00171113                               "
     z3="    8.15101096                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50530660                               "
     y3="    1.36755221                               "
     z3="    9.50530660                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14070231                               "
     y3="    2.71261610                               "
     z3="    5.43691536                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50488390                               "
     y3="    4.07679769                               "
     z3="    6.78058465                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00631161                               "
     y3="    5.42768139                               "
     z3="    5.42768139                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35118838                               "
     y3="    6.78981861                               "
     z3="    6.78981861                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00171113                               "
     y3="    8.15101096                               "
     z3="    8.15101096                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36755221                               "
     y3="    9.50530660                               "
     z3="    9.50530660                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71261610                               "
     y3="    5.43691536                               "
     z3="    8.14070231                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07679769                               "
     y3="    6.78058465                               "
     z3="    9.50488390                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71261610                               "
     y3="    8.14070231                               "
     z3="    5.43691536                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07679770                               "
     y3="    9.50488390                               "
     z3="    6.78058464                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16149152                               "
     y3="    5.16149152                               "
     z3="    5.16149151                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05600842                               "
     y3="    7.05600841                               "
     z3="    7.05600842                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41991302                               "
     y3="    8.20496724                               "
     z3="    8.20496724                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79392313                               "
     y3="    9.53039051                               "
     z3="    9.53039051                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20496725                               "
     y3="    5.41991302                               "
     z3="    8.20496724                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53039051                               "
     y3="    6.79392314                               "
     z3="    9.53039051                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20496724                               "
     y3="    8.20496725                               "
     z3="    5.41991302                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53039051                               "
     y3="    9.53039052                               "
     z3="    6.79392314                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874998                               "
     z3="    6.10874997                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8824768                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001594                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0060074                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8818374                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164947                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3312940                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003108                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0151914                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8818136                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9164709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3285808                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8818504                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002215                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005133                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8818430                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9165003                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3305374                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881843                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916500                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.264707                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330537                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -7.338003993566E-04 -7.338454933966E-04 -7.338162919240E-04
  7.338659260040E-04  7.338071832695E-04  7.337827908797E-04
  7.236146244351E-03  5.469479652261E-03  5.469494361782E-03
 -1.535347976705E-02 -7.451914042268E-03 -7.451966995605E-03
  5.469479024204E-03  7.236117450685E-03  5.469506245184E-03
 -7.451976100267E-03 -1.535345373350E-02 -7.451946904520E-03
  5.469456238710E-03  5.469471338330E-03  7.236116404888E-03
 -7.451959551391E-03 -7.451919130061E-03 -1.535348162570E-02
 -5.394988856798E-03  5.033908807147E-03  5.033897820888E-03
  5.394941521860E-03 -5.033863341750E-03 -5.033914251005E-03
  6.471917946568E-03 -4.195436090898E-04 -4.195196152024E-04
 -7.378773969239E-03 -5.227856753428E-03 -5.227879869263E-03
  4.360820796257E-03 -2.459265605571E-03 -2.564608032975E-03
  2.564613597725E-03  2.459255909987E-03 -4.360800261741E-03
  4.360801592181E-03 -2.564647713743E-03 -2.459265994989E-03
  2.564589016691E-03 -4.360807894242E-03  2.459241955912E-03
  5.033948615890E-03 -5.394974160963E-03  5.033918446745E-03
 -5.033966616899E-03  5.394906442694E-03 -5.033880875396E-03
 -2.459250856405E-03  4.360819936757E-03 -2.564632399326E-03
  2.459257313537E-03  2.564609827151E-03 -4.360779527422E-03
 -4.195551862047E-04  6.471879562954E-03 -4.195625603112E-04
 -5.227854643639E-03 -7.378729793584E-03 -5.227873125754E-03
 -2.564618488580E-03  4.360837380749E-03 -2.459322842155E-03
 -4.360827577411E-03  2.564618735326E-03  2.459271790135E-03
  5.033973232204E-03  5.033961479808E-03 -5.394987576288E-03
 -5.033967616596E-03 -5.033924640273E-03  5.394900143681E-03
 -2.459246883013E-03 -2.564620534743E-03  4.360823839483E-03
  2.459264283478E-03 -4.360787929991E-03  2.564601519561E-03
 -2.564623509502E-03 -2.459300437672E-03  4.360821473791E-03
 -4.360794325713E-03  2.459293753534E-03  2.564584104769E-03
 -4.195019292256E-04 -4.195354751194E-04  6.471903456832E-03
 -5.227918913606E-03 -5.227893392912E-03 -7.378765384468E-03
  1.735889027983E-03  1.735864755745E-03 -3.545295776789E-03
 -1.735897845218E-03 -1.735843479229E-03  3.545326511339E-03
  4.055432980294E-03 -1.491517900523E-03 -5.329063559139E-03
 -4.055343551837E-03  5.329079698395E-03  1.491518816322E-03
 -1.491492043664E-03  4.055380877686E-03 -5.329027460080E-03
  5.329074546295E-03 -4.055342221665E-03  1.491527937589E-03
  7.451938226190E-03  7.452007004439E-03  1.535346797027E-02
 -5.469471794831E-03 -5.469467995615E-03 -7.236076794976E-03
  1.735908539714E-03 -3.545300936485E-03  1.735895022153E-03
 -1.735914704417E-03  3.545307431512E-03 -1.735921693749E-03
  4.055394190026E-03 -5.329078419070E-03 -1.491533931145E-03
 -4.055288674373E-03  1.491509310733E-03  5.329084543878E-03
  7.451980813878E-03  1.535347113081E-02  7.452021914177E-03
 -5.469518048653E-03 -7.236061893580E-03 -5.469490638925E-03
 -1.491502721835E-03 -5.329060605245E-03  4.055403033047E-03
  5.329107411901E-03  1.491515259149E-03 -4.055330338043E-03
 -3.545322523428E-03  1.735904586198E-03  1.735874786419E-03
  3.545292430383E-03 -1.735903668421E-03 -1.735881459176E-03
  1.535345110952E-02  7.451960208173E-03  7.451961909087E-03
 -7.236045136070E-03 -5.469480347203E-03 -5.469428506455E-03
 -5.329084917789E-03  4.055372157484E-03 -1.491529483044E-03
  1.491529825231E-03 -4.055284526961E-03  5.329059319337E-03
 -5.329069074864E-03 -1.491499367214E-03  4.055324376857E-03
  1.491560641665E-03  5.329090613064E-03 -4.055313508199E-03
 -2.115620035985E-03 -2.115646945290E-03 -2.115648839521E-03
  2.115563224064E-03  2.115485716104E-03  2.115494504445E-03
  7.378673820240E-03  5.227800598230E-03  5.227826784893E-03
 -6.471753846221E-03  4.194889409628E-04  4.195113178159E-04
  5.227814665530E-03  7.378694911166E-03  5.227827216495E-03
  4.194867204340E-04 -6.471785576022E-03  4.194657086579E-04
  5.227816783886E-03  5.227802004743E-03  7.378741250723E-03
  4.194722774119E-04  4.194521850819E-04 -6.471762560772E-03
 -3.652384330517E-08 -1.680605449282E-08 -2.177169867259E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.049616430198E-09 -1.952055287019E-08 -1.331777182451E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.153534816257E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.517730598113E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.153534816257E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333423688292E-03 -1.365485039500E-04 -1.365485165130E-04
 -1.365485001149E-04 -2.333423687029E-03 -1.365485009671E-04
 -1.365485170313E-04 -1.365484980125E-04 -2.333423665963E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345777301399E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333431956711E-03 -1.365517938237E-04 -1.365518063883E-04
 -1.365517899886E-04 -2.333431955452E-03 -1.365517908410E-04
 -1.365518069066E-04 -1.365517878865E-04 -2.333431934391E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345778526651E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="67">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00018899                               "
     y3="    0.00018899                               "
     z3="    0.00018899                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35731101                               "
     y3="    1.35731101                               "
     z3="    1.35731101                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00964203                               "
     y3="    2.71238831                               "
     z3="    2.71238831                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35573287                               "
     y3="    4.06653673                               "
     z3="    4.06653673                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71238831                               "
     y3="   -0.00964203                               "
     z3="    2.71238831                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06653673                               "
     y3="    1.35573288                               "
     z3="    4.06653673                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71238831                               "
     y3="    2.71238831                               "
     z3="   -0.00964203                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06653673                               "
     y3="    4.06653673                               "
     z3="    1.35573287                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42954229                               "
     y3="    0.00954498                               "
     z3="    0.00954498                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78795771                               "
     y3="    1.34795501                               "
     z3="    1.34795501                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42364647                               "
     y3="    2.68694410                               "
     z3="    2.68694410                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79753692                               "
     y3="    4.01238609                               "
     z3="    4.01238609                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13899627                               "
     y3="    0.00163577                               "
     z3="    2.71771108                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49978892                               "
     y3="    1.35586424                               "
     z3="    4.07850373                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13899627                               "
     y3="    2.71771108                               "
     z3="    0.00163577                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49978892                               "
     y3="    4.07850373                               "
     z3="    1.35586424                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00954498                               "
     y3="    5.42954228                               "
     z3="    0.00954498                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34795501                               "
     y3="    6.78795771                               "
     z3="    1.34795500                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00163576                               "
     y3="    8.13899626                               "
     z3="    2.71771108                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35586424                               "
     y3="    9.49978892                               "
     z3="    4.07850373                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68694410                               "
     y3="    5.42364647                               "
     z3="    2.68694410                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01238608                               "
     y3="    6.79753691                               "
     z3="    4.01238607                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71771108                               "
     y3="    8.13899627                               "
     z3="    0.00163577                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07850373                               "
     y3="    9.49978892                               "
     z3="    1.35586424                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00954498                               "
     y3="    0.00954498                               "
     z3="    5.42954228                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34795501                               "
     y3="    1.34795500                               "
     z3="    6.78795771                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00163576                               "
     y3="    2.71771108                               "
     z3="    8.13899626                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35586424                               "
     y3="    4.07850373                               "
     z3="    9.49978891                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71771108                               "
     y3="    0.00163576                               "
     z3="    8.13899626                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07850373                               "
     y3="    1.35586424                               "
     z3="    9.49978892                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68694410                               "
     y3="    2.68694410                               "
     z3="    5.42364647                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01238609                               "
     y3="    4.01238609                               "
     z3="    6.79753691                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42777379                               "
     y3="    5.42777379                               "
     z3="    0.00617728                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78972621                               "
     y3="    6.78972621                               "
     z3="    1.35132272                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43692242                               "
     y3="    8.14067438                               "
     z3="    2.71261249                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78057759                               "
     y3="    9.50488750                               "
     z3="    4.07682563                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14067438                               "
     y3="    5.43692241                               "
     z3="    2.71261250                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50488750                               "
     y3="    6.78057760                               "
     z3="    4.07682563                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15096327                               "
     y3="    8.15096328                               "
     z3="    0.00176713                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50511169                               "
     y3="    9.50511170                               "
     z3="    1.36714204                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42777379                               "
     y3="    0.00617728                               "
     z3="    5.42777379                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78972621                               "
     y3="    1.35132272                               "
     z3="    6.78972621                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43692241                               "
     y3="    2.71261250                               "
     z3="    8.14067437                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78057760                               "
     y3="    4.07682563                               "
     z3="    9.50488750                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15096327                               "
     y3="    0.00176713                               "
     z3="    8.15096328                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50511169                               "
     y3="    1.36714204                               "
     z3="    9.50511170                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14067438                               "
     y3="    2.71261250                               "
     z3="    5.43692241                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50488751                               "
     y3="    4.07682562                               "
     z3="    6.78057759                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00617728                               "
     y3="    5.42777379                               "
     z3="    5.42777379                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35132272                               "
     y3="    6.78972621                               "
     z3="    6.78972621                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00176713                               "
     y3="    8.15096328                               "
     z3="    8.15096328                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36714204                               "
     y3="    9.50511170                               "
     z3="    9.50511170                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71261250                               "
     y3="    5.43692241                               "
     z3="    8.14067437                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07682563                               "
     y3="    6.78057759                               "
     z3="    9.50488750                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71261250                               "
     y3="    8.14067438                               "
     z3="    5.43692241                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07682563                               "
     y3="    9.50488750                               "
     z3="    6.78057759                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16135555                               "
     y3="    5.16135556                               "
     z3="    5.16135555                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05614438                               "
     y3="    7.05614437                               "
     z3="    7.05614438                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41996310                               "
     y3="    8.20511390                               "
     z3="    8.20511390                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79385354                               "
     y3="    9.53055589                               "
     z3="    9.53055589                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20511391                               "
     y3="    5.41996309                               "
     z3="    8.20511391                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53055590                               "
     y3="    6.79385354                               "
     z3="    9.53055590                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20511391                               "
     y3="    8.20511391                               "
     z3="    5.41996310                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53055590                               "
     y3="    9.53055590                               "
     z3="    6.79385354                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874997                               "
     z3="    6.10874997                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8826040                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001845                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0072895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819009                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9165582                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3313398                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8817349                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003518                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0206671                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8818547                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9165120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3277808                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002646                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004939                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9165662                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3304314                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881909                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916566                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.263834                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330431                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -1.528427850637E-03 -1.528461139895E-03 -1.528433180007E-03
  1.528438629051E-03  1.528370392655E-03  1.528422480247E-03
  3.605643277994E-03  2.662978606680E-03  2.662988081213E-03
 -1.216252523222E-02 -4.283351757072E-03 -4.283325153310E-03
  2.662958828158E-03  3.605665273979E-03  2.662944637611E-03
 -4.283297876161E-03 -1.216256581302E-02 -4.283340165522E-03
  2.662952690564E-03  2.662945982222E-03  3.605591942692E-03
 -4.283302984164E-03 -4.283277207388E-03 -1.216253235829E-02
 -6.274498450453E-03  5.050817121147E-03  5.050843034933E-03
  6.274462603686E-03 -5.050846869851E-03 -5.050861326906E-03
  5.446461204184E-03 -3.318033595514E-04 -3.317430929985E-04
 -7.581886330247E-03 -4.258668846680E-03 -4.258685026701E-03
  3.748046062828E-03 -1.339066314940E-03 -1.796217059661E-03
  1.796238996797E-03  1.339004726939E-03 -3.748042748903E-03
  3.748030025340E-03 -1.796259802573E-03 -1.339047614222E-03
  1.796216770509E-03 -3.748050867923E-03  1.339023653106E-03
  5.050769193447E-03 -6.274507151582E-03  5.050811099547E-03
 -5.050791704799E-03  6.274431930590E-03 -5.050793396833E-03
 -1.339058010951E-03  3.748093184295E-03 -1.796247525224E-03
  1.339005317241E-03  1.796266069754E-03 -3.748030259036E-03
 -3.318250842026E-04  5.446469588954E-03 -3.318282890724E-04
 -4.258653006151E-03 -7.581858323022E-03 -4.258616177126E-03
 -1.796227963779E-03  3.748026960792E-03 -1.339030093233E-03
 -3.748052057708E-03  1.796192303167E-03  1.338994306343E-03
  5.050808211723E-03  5.050831013696E-03 -6.274518260750E-03
 -5.050850033258E-03 -5.050791041733E-03  6.274415001737E-03
 -1.339036444171E-03 -1.796235928292E-03  3.748088192781E-03
  1.339028619912E-03 -3.748033433758E-03  1.796222554077E-03
 -1.796210885636E-03 -1.339048816048E-03  3.748045036156E-03
 -3.748037585083E-03  1.339011256886E-03  1.796274592682E-03
 -3.318264213498E-04 -3.318015334077E-04  5.446458143925E-03
 -4.258652149945E-03 -4.258640566359E-03 -7.581833364826E-03
  3.566844275784E-04  3.566666878322E-04 -1.656508843666E-03
 -3.567344194699E-04 -3.566520175105E-04  1.656535458990E-03
  2.265727477762E-03 -4.465985823938E-04 -4.730744459994E-03
 -2.265694245924E-03  4.730734343633E-03  4.465966868944E-04
 -4.465353735646E-04  2.265764845980E-03 -4.730668079118E-03
  4.730663798852E-03 -2.265770649062E-03  4.466031152594E-04
  4.283358601978E-03  4.283297980166E-03  1.216262624689E-02
 -2.662904430786E-03 -2.662943206975E-03 -3.605601345870E-03
  3.566555693621E-04 -1.656512503807E-03  3.566761883249E-04
 -3.566757835846E-04  1.656611844285E-03 -3.567085562252E-04
  2.265783583335E-03 -4.730720906326E-03 -4.465649020297E-04
 -2.265770170123E-03  4.465873518927E-04  4.730734431774E-03
  4.283373420679E-03  1.216263212068E-02  4.283346556646E-03
 -2.662935163291E-03 -3.605615580173E-03 -2.662975619531E-03
 -4.466009177342E-04 -4.730721303109E-03  2.265782496099E-03
  4.730724223348E-03  4.465666470077E-04 -2.265778919235E-03
 -1.656495878150E-03  3.566816512585E-04  3.567055264682E-04
  1.656568009425E-03 -3.566983971367E-04 -3.566905194972E-04
  1.216255847542E-02  4.283323589939E-03  4.283330539318E-03
 -3.605591285222E-03 -2.662924568785E-03 -2.662893453763E-03
 -4.730732680749E-03  2.265730423059E-03 -4.465546092231E-04
  4.465758011329E-04 -2.265712924571E-03  4.730672581104E-03
 -4.730698102505E-03 -4.466076609340E-04  2.265738511918E-03
  4.465600968799E-04  4.730675797648E-03 -2.265729058571E-03
 -9.612109806029E-04 -9.611871208467E-04 -9.612132122117E-04
  9.610141914629E-04  9.609886162464E-04  9.610313646453E-04
  7.581820725594E-03  4.258627379216E-03  4.258620083319E-03
 -5.446545397505E-03  3.317711416208E-04  3.317308303176E-04
  4.258639721228E-03  7.581912749329E-03  4.258641828653E-03
  3.317731210747E-04 -5.446459836378E-03  3.317541173259E-04
  4.258656395607E-03  4.258633208499E-03  7.581833365938E-03
  3.317655894836E-04  3.317660434696E-04 -5.446449855154E-03
  5.431739692574E-08  6.591432369791E-08  5.854424683366E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.669210925921E-07 -2.512832640693E-07 -6.529552884785E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.121626321207E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.402169025970E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.121626321207E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333448442949E-03 -1.376251509530E-04 -1.376251565933E-04
 -1.376251455774E-04 -2.333448448250E-03 -1.376251613424E-04
 -1.376251608389E-04 -1.376251597196E-04 -2.333448434803E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345780970681E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333457473891E-03 -1.376279578486E-04 -1.376279634913E-04
 -1.376279524730E-04 -2.333457479191E-03 -1.376279682375E-04
 -1.376279677368E-04 -1.376279666147E-04 -2.333457465752E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345782308927E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD-quenched" role="step" serial="68">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00017015                               "
     y3="    0.00017016                               "
     z3="    0.00017015                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35732985                               "
     y3="    1.35732985                               "
     z3="    1.35732985                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00923869                               "
     y3="    2.71258897                               "
     z3="    2.71258897                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35556716                               "
     y3="    4.06653904                               "
     z3="    4.06653904                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71258897                               "
     y3="   -0.00923869                               "
     z3="    2.71258897                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06653903                               "
     y3="    1.35556716                               "
     z3="    4.06653904                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71258897                               "
     y3="    2.71258897                               "
     z3="   -0.00923869                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06653904                               "
     y3="    4.06653904                               "
     z3="    1.35556716                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42936441                               "
     y3="    0.00967945                               "
     z3="    0.00967944                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78813559                               "
     y3="    1.34782054                               "
     z3="    1.34782054                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42376075                               "
     y3="    2.68679211                               "
     z3="    2.68679211                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79741996                               "
     y3="    4.01221371                               "
     z3="    4.01221371                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13917615                               "
     y3="    0.00148522                               "
     z3="    2.71758436                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49991564                               "
     y3="    1.35601479                               "
     z3="    4.07832385                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13917616                               "
     y3="    2.71758436                               "
     z3="    0.00148522                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49991564                               "
     y3="    4.07832385                               "
     z3="    1.35601479                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00967945                               "
     y3="    5.42936440                               "
     z3="    0.00967944                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34782054                               "
     y3="    6.78813559                               "
     z3="    1.34782053                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00148522                               "
     y3="    8.13917615                               "
     z3="    2.71758436                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35601479                               "
     y3="    9.49991564                               "
     z3="    4.07832384                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68679211                               "
     y3="    5.42376075                               "
     z3="    2.68679211                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01221371                               "
     y3="    6.79741996                               "
     z3="    4.01221370                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71758436                               "
     y3="    8.13917616                               "
     z3="    0.00148522                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07832385                               "
     y3="    9.49991564                               "
     z3="    1.35601479                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00967945                               "
     y3="    0.00967944                               "
     z3="    5.42936440                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34782054                               "
     y3="    1.34782054                               "
     z3="    6.78813559                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00148521                               "
     y3="    2.71758436                               "
     z3="    8.13917615                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35601479                               "
     y3="    4.07832384                               "
     z3="    9.49991563                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71758436                               "
     y3="    0.00148522                               "
     z3="    8.13917615                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07832385                               "
     y3="    1.35601479                               "
     z3="    9.49991564                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68679211                               "
     y3="    2.68679211                               "
     z3="    5.42376075                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01221371                               "
     y3="    4.01221371                               "
     z3="    6.79741995                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42786033                               "
     y3="    5.42786033                               "
     z3="    0.00604067                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78963967                               "
     y3="    6.78963967                               "
     z3="    1.35145933                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43695025                               "
     y3="    8.14064501                               "
     z3="    2.71256440                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78054976                               "
     y3="    9.50493560                               "
     z3="    4.07685500                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14064500                               "
     y3="    5.43695024                               "
     z3="    2.71256440                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50493560                               "
     y3="    6.78054977                               "
     z3="    4.07685500                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15096097                               "
     y3="    8.15096097                               "
     z3="    0.00193285                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50491103                               "
     y3="    9.50491103                               "
     z3="    1.36673870                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42786033                               "
     y3="    0.00604067                               "
     z3="    5.42786033                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78963967                               "
     y3="    1.35145933                               "
     z3="    6.78963967                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43695024                               "
     y3="    2.71256441                               "
     z3="    8.14064500                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78054977                               "
     y3="    4.07685500                               "
     z3="    9.50493560                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15096097                               "
     y3="    0.00193285                               "
     z3="    8.15096097                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50491103                               "
     y3="    1.36673870                               "
     z3="    9.50491103                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14064500                               "
     y3="    2.71256440                               "
     z3="    5.43695024                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50493560                               "
     y3="    4.07685500                               "
     z3="    6.78054976                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00604067                               "
     y3="    5.42786033                               "
     z3="    5.42786033                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35145933                               "
     y3="    6.78963967                               "
     z3="    6.78963967                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00193285                               "
     y3="    8.15096097                               "
     z3="    8.15096097                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36673870                               "
     y3="    9.50491103                               "
     z3="    9.50491103                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71256440                               "
     y3="    5.43695024                               "
     z3="    8.14064500                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07685500                               "
     y3="    6.78054976                               "
     z3="    9.50493560                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71256440                               "
     y3="    8.14064500                               "
     z3="    5.43695024                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07685500                               "
     y3="    9.50493560                               "
     z3="    6.78054976                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16122407                               "
     y3="    5.16122407                               "
     z3="    5.16122406                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05627585                               "
     y3="    7.05627585                               "
     z3="    7.05627585                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42008005                               "
     y3="    8.20528628                               "
     z3="    8.20528628                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79373926                               "
     y3="    9.53070788                               "
     z3="    9.53070788                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20528629                               "
     y3="    5.42008005                               "
     z3="    8.20528628                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53070789                               "
     y3="    6.79373926                               "
     z3="    9.53070788                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20528628                               "
     y3="    8.20528628                               "
     z3="    5.42008005                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53070789                               "
     y3="    9.53070789                               "
     z3="    6.79373926                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874997                               "
     z3="    6.10874997                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.860000                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">257
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">30625
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">40.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">53.9913876179                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8826495                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002368                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0085131                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819546                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9166119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3314891                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816703                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003931                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0262267                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8818738                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9165311                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3271425                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819869                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003075                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004222                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8819660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.9166233                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.3304486                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881966                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916623                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.264087                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.330449                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -2.055219287884E-03 -2.055231489932E-03 -2.055219118675E-03
  2.055243398678E-03  2.055154254985E-03  2.055232493720E-03
 -1.514837293904E-04 -1.217853204449E-03 -1.217858460077E-03
 -6.636954155249E-03 -2.282180013255E-04 -2.282106178952E-04
 -1.217901790963E-03 -1.514637917423E-04 -1.217901956112E-03
 -2.282044126832E-04 -6.636947340208E-03 -2.282640852821E-04
 -1.217912637374E-03 -1.217859719051E-03 -1.515311679400E-04
 -2.282290653955E-04 -2.282045574477E-04 -6.636970168872E-03
 -6.869736800781E-03  4.192666012190E-03  4.192625197639E-03
  6.869700548456E-03 -4.192652009500E-03 -4.192653194255E-03
  2.651878202061E-03 -1.532143266424E-03 -1.532128342947E-03
 -5.687410879093E-03 -2.544247759057E-03 -2.544241565832E-03
  2.972262183332E-03 -4.177345602630E-04 -1.025337512255E-03
  1.025334982935E-03  4.176771411547E-04 -2.972283970395E-03
  2.972252169440E-03 -1.025345037152E-03 -4.177206374046E-04
  1.025311527165E-03 -2.972286269915E-03  4.177007378803E-04
  4.192658791607E-03 -6.869743168195E-03  4.192589379187E-03
 -4.192638729935E-03  6.869743442850E-03 -4.192619343978E-03
 -4.176772356033E-04  2.972268403725E-03 -1.025363135683E-03
  4.176840329142E-04  1.025311352203E-03 -2.972276376307E-03
 -1.532189701919E-03  2.651828385033E-03 -1.532206044981E-03
 -2.544206691641E-03 -5.687312894938E-03 -2.544192594417E-03
 -1.025354588756E-03  2.972245768917E-03 -4.177313886162E-04
 -2.972284645733E-03  1.025342401725E-03  4.176772153651E-04
  4.192702747371E-03  4.192668558129E-03 -6.869752910901E-03
 -4.192700627857E-03 -4.192638316156E-03  6.869704374944E-03
 -4.176325190939E-04 -1.025404263182E-03  2.972298227351E-03
  4.177465110459E-04 -2.972269467415E-03  1.025308022669E-03
 -1.025344972770E-03 -4.177103627243E-04  2.972241660299E-03
 -2.972265388945E-03  4.177158280892E-04  1.025315913675E-03
 -1.532149400329E-03 -1.532106497652E-03  2.651896561416E-03
 -2.544222941420E-03 -2.544162212200E-03 -5.687459216080E-03
 -9.579176522296E-04 -9.579312932339E-04  6.509343061769E-04
  9.578710330664E-04  9.579447017503E-04 -6.509190367598E-04
 -2.844680309441E-04  5.217605928092E-04 -3.101935782727E-03
  2.845533716061E-04  3.101956639993E-03 -5.218202909852E-04
  5.218175847122E-04 -2.845341954837E-04 -3.101906223069E-03
  3.101906459586E-03  2.845538008280E-04 -5.217774312053E-04
  2.282693904729E-04  2.282529341439E-04  6.636940615559E-03
  1.217857258430E-03  1.217880233780E-03  1.514663669885E-04
 -9.579365660281E-04  6.509460621184E-04 -9.579011322952E-04
  9.579121071979E-04 -6.509325971734E-04  9.579067732000E-04
 -2.845349417403E-04 -3.101967169589E-03  5.218300730461E-04
  2.845369717495E-04 -5.217693458323E-04  3.101978713075E-03
  2.283080775056E-04  6.636961311673E-03  2.282657111315E-04
  1.217866125262E-03  1.514433969120E-04  1.217844058307E-03
  5.217578594561E-04 -3.101910699108E-03 -2.844794938587E-04
  3.101915539041E-03 -5.217384304765E-04  2.845076250001E-04
  6.509623879121E-04 -9.579263563300E-04 -9.578926881667E-04
 -6.509271055353E-04  9.578693244880E-04  9.578990899714E-04
  6.636966065644E-03  2.282768721318E-04  2.282527384122E-04
  1.514926832213E-04  1.217854704000E-03  1.217878902978E-03
 -3.101950905029E-03 -2.845533902201E-04  5.218285693295E-04
 -5.217895943791E-04  2.845377880603E-04  3.101936532316E-03
 -3.101915591051E-03  5.218057013205E-04 -2.844857689906E-04
 -5.218194152319E-04  3.101947828083E-03  2.845496589369E-04
  1.454207353385E-04  1.453638516701E-04  1.455398818981E-04
 -1.456374507952E-04 -1.457362692480E-04 -1.456420793662E-04
  5.687489101451E-03  2.544168087532E-03  2.544193289591E-03
 -2.651831655078E-03  1.532080635463E-03  1.532097941942E-03
  2.544126280406E-03  5.687520488355E-03  2.544141942600E-03
  1.532075019454E-03 -2.651793032563E-03  1.532071695410E-03
  2.544147498345E-03  2.544138526680E-03  5.687498948269E-03
  1.532077342507E-03  1.532074933727E-03 -2.651768021616E-03
  4.480645246985E-08  6.170695113271E-08  3.486843481874E-08

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.003170353280E-07 -3.052967154350E-07 -2.616712256393E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.686975291090E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.267804288302E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.686975291090E-02                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333805318509E-03 -1.392430527015E-04 -1.392430572339E-04
 -1.392430480958E-04 -2.333805321005E-03 -1.392430444265E-04
 -1.392430534948E-04 -1.392430463591E-04 -2.333805290035E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345833852977E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.333816037261E-03 -1.392458566558E-04 -1.392458611878E-04
 -1.392458520500E-04 -2.333816039755E-03 -1.392458483810E-04
 -1.392458574486E-04 -1.392458503136E-04 -2.333816008790E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.345835441330E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00017015                               "
     y3="    0.00017016                               "
     z3="    0.00017015                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35732985                               "
     y3="    1.35732985                               "
     z3="    1.35732985                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="   -0.00923869                               "
     y3="    2.71258897                               "
     z3="    2.71258897                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35556716                               "
     y3="    4.06653904                               "
     z3="    4.06653904                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71258897                               "
     y3="   -0.00923869                               "
     z3="    2.71258897                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.06653903                               "
     y3="    1.35556716                               "
     z3="    4.06653904                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71258897                               "
     y3="    2.71258897                               "
     z3="   -0.00923869                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.06653904                               "
     y3="    4.06653904                               "
     z3="    1.35556716                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.42936441                               "
     y3="    0.00967945                               "
     z3="    0.00967944                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78813559                               "
     y3="    1.34782054                               "
     z3="    1.34782054                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42376075                               "
     y3="    2.68679211                               "
     z3="    2.68679211                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79741996                               "
     y3="    4.01221371                               "
     z3="    4.01221371                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13917615                               "
     y3="    0.00148522                               "
     z3="    2.71758436                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.49991564                               "
     y3="    1.35601479                               "
     z3="    4.07832385                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13917616                               "
     y3="    2.71758436                               "
     z3="    0.00148522                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.49991564                               "
     y3="    4.07832385                               "
     z3="    1.35601479                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00967945                               "
     y3="    5.42936440                               "
     z3="    0.00967944                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34782054                               "
     y3="    6.78813559                               "
     z3="    1.34782053                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00148522                               "
     y3="    8.13917615                               "
     z3="    2.71758436                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35601479                               "
     y3="    9.49991564                               "
     z3="    4.07832384                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68679211                               "
     y3="    5.42376075                               "
     z3="    2.68679211                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01221371                               "
     y3="    6.79741996                               "
     z3="    4.01221370                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71758436                               "
     y3="    8.13917616                               "
     z3="    0.00148522                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07832385                               "
     y3="    9.49991564                               "
     z3="    1.35601479                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00967945                               "
     y3="    0.00967944                               "
     z3="    5.42936440                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34782054                               "
     y3="    1.34782054                               "
     z3="    6.78813559                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00148521                               "
     y3="    2.71758436                               "
     z3="    8.13917615                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35601479                               "
     y3="    4.07832384                               "
     z3="    9.49991563                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71758436                               "
     y3="    0.00148522                               "
     z3="    8.13917615                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07832385                               "
     y3="    1.35601479                               "
     z3="    9.49991564                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68679211                               "
     y3="    2.68679211                               "
     z3="    5.42376075                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01221371                               "
     y3="    4.01221371                               "
     z3="    6.79741995                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42786033                               "
     y3="    5.42786033                               "
     z3="    0.00604067                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78963967                               "
     y3="    6.78963967                               "
     z3="    1.35145933                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43695025                               "
     y3="    8.14064501                               "
     z3="    2.71256440                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78054976                               "
     y3="    9.50493560                               "
     z3="    4.07685500                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14064500                               "
     y3="    5.43695024                               "
     z3="    2.71256440                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50493560                               "
     y3="    6.78054977                               "
     z3="    4.07685500                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.15096097                               "
     y3="    8.15096097                               "
     z3="    0.00193285                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50491103                               "
     y3="    9.50491103                               "
     z3="    1.36673870                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42786033                               "
     y3="    0.00604067                               "
     z3="    5.42786033                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78963967                               "
     y3="    1.35145933                               "
     z3="    6.78963967                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43695024                               "
     y3="    2.71256441                               "
     z3="    8.14064500                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78054977                               "
     y3="    4.07685500                               "
     z3="    9.50493560                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.15096097                               "
     y3="    0.00193285                               "
     z3="    8.15096097                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50491103                               "
     y3="    1.36673870                               "
     z3="    9.50491103                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14064500                               "
     y3="    2.71256440                               "
     z3="    5.43695024                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50493560                               "
     y3="    4.07685500                               "
     z3="    6.78054976                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00604067                               "
     y3="    5.42786033                               "
     z3="    5.42786033                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35145933                               "
     y3="    6.78963967                               "
     z3="    6.78963967                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="    0.00193285                               "
     y3="    8.15096097                               "
     z3="    8.15096097                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.36673870                               "
     y3="    9.50491103                               "
     z3="    9.50491103                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71256440                               "
     y3="    5.43695024                               "
     z3="    8.14064500                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07685500                               "
     y3="    6.78054976                               "
     z3="    9.50493560                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71256440                               "
     y3="    8.14064500                               "
     z3="    5.43695024                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07685500                               "
     y3="    9.50493560                               "
     z3="    6.78054976                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16122407                               "
     y3="    5.16122407                               "
     z3="    5.16122406                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05627585                               "
     y3="    7.05627585                               "
     z3="    7.05627585                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.42008005                               "
     y3="    8.20528628                               "
     z3="    8.20528628                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79373926                               "
     y3="    9.53070788                               "
     z3="    9.53070788                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20528629                               "
     y3="    5.42008005                               "
     z3="    8.20528628                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53070789                               "
     y3="    6.79373926                               "
     z3="    9.53070788                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20528628                               "
     y3="    8.20528628                               "
     z3="    5.42008005                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53070789                               "
     y3="    9.53070789                               "
     z3="    6.79373926                               " />
    <atom elementType="H" id="a65" ref="siesta:e002"
     x3="    6.10874997                               "
     y3="    6.10874997                               "
     z3="    6.10874997                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.086000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  1.086000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.086000000000E+01

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-1.33045                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="257" dataType="xsd:double">
 -1.493400743987E+01 -1.394308861018E+01 -1.387573759438E+01 -1.386962051057E+01
 -1.386962050706E+01 -1.386053424959E+01 -1.386053423783E+01 -1.298107974818E+01
 -1.297856447360E+01 -1.290076425922E+01 -1.290076424840E+01 -1.289689616929E+01
 -1.289689616463E+01 -1.288163700823E+01 -1.288128397052E+01 -1.288128396095E+01
 -1.285494295945E+01 -1.285494295694E+01 -1.283594620789E+01 -1.257626366619E+01
 -1.256211980554E+01 -1.256211980380E+01 -1.254266571604E+01 -1.087404261272E+01
 -1.084895736664E+01 -1.080912703200E+01 -1.080912702565E+01 -1.075323096072E+01
 -1.075323095701E+01 -1.064180262883E+01 -1.062796332506E+01 -1.062796331716E+01
 -1.060634302232E+01 -1.060095364311E+01 -1.060095363797E+01 -1.059719418144E+01
 -1.057714225762E+01 -1.057650963543E+01 -1.057650962971E+01 -1.056048079770E+01
 -1.056048079375E+01 -9.998131167007E+00 -9.991399681541E+00 -9.901634430353E+00
 -9.901634423180E+00 -8.452835311998E+00 -8.409196721811E+00 -8.369336596618E+00
 -8.369336588290E+00 -8.347609640648E+00 -8.347609628849E+00 -8.339840676336E+00
 -8.321668522117E+00 -8.315751708544E+00 -8.315751701471E+00 -8.307210299287E+00
 -8.307210297001E+00 -7.299682792063E+00 -6.646415815308E+00 -6.646415806048E+00
 -6.618468207726E+00 -6.618468201056E+00 -6.574955840134E+00 -6.569861545051E+00
 -6.563092394934E+00 -6.552148968280E+00 -6.552148958003E+00 -6.501681941973E+00
 -6.498131010795E+00 -6.496166168019E+00 -6.496166157620E+00 -6.487901804564E+00
 -6.487901801550E+00 -6.476631066682E+00 -6.476631064731E+00 -6.475234476019E+00
 -6.475234474364E+00 -6.475000417323E+00 -6.466284516048E+00 -6.350182209665E+00
 -6.342036909139E+00 -6.342036904101E+00 -6.321238908222E+00 -6.321238904032E+00
 -6.301361638676E+00 -6.204898803635E+00 -6.204898799175E+00 -5.843976505640E+00
 -5.814263977264E+00 -5.814263955721E+00 -5.786151724845E+00 -5.771898684366E+00
 -5.771898671786E+00 -4.779919212826E+00 -4.736204751694E+00 -4.736204732357E+00
 -4.722207585330E+00 -4.722207579566E+00 -4.712937632795E+00 -4.677324281759E+00
 -4.668739588124E+00 -4.645466687208E+00 -4.645466676533E+00 -4.631347584502E+00
 -4.631347580122E+00 -4.198518124551E+00 -4.119403723978E+00 -4.119403710258E+00
 -4.107758620650E+00 -4.107758604516E+00 -4.077360393267E+00 -4.055467283042E+00
 -4.050418909335E+00 -4.020390450323E+00 -4.020390444467E+00 -4.002216438503E+00
 -4.002216424992E+00 -3.999778740174E+00 -3.999778728808E+00 -3.982780247421E+00
 -3.955683551134E+00 -3.949555100330E+00 -3.949555081726E+00 -3.937748719495E+00
 -3.937748716579E+00 -2.412819579325E+00 -2.403076729214E+00 -2.403076723789E+00
 -1.330448639960E+00 -2.596527493011E-01 -2.596527392242E-01 -2.289917546788E-01
 -1.732885320636E-01 -1.732885253684E-01 -1.148933638391E-01 -7.591776773875E-02
  6.474752015043E-02  6.474752715393E-02  9.775213545231E-02  1.546764781351E-01
  1.546764865211E-01  4.536813792513E-01  5.750892143888E-01  7.241871195537E-01
  1.015238546725E+00  1.015238555171E+00  1.021826337261E+00  1.021826350801E+00
  1.028371482655E+00  1.100627111101E+00  1.116997697433E+00  1.128335521831E+00
  1.128335524617E+00  1.150142737001E+00  1.150142745428E+00  1.163474769806E+00
  1.163474773735E+00  1.163813069918E+00  1.566215993125E+00  1.566216000375E+00
  2.241276000046E+00  2.473233560565E+00  2.473233563500E+00  2.479201786259E+00
  2.522949844159E+00  2.522949852078E+00  2.661440341298E+00  2.661440346358E+00
  2.718162190845E+00  2.719185013645E+00  2.719185019938E+00  2.781455622381E+00
  2.799370782164E+00  2.806733800310E+00  2.815320851007E+00  2.815320857874E+00
  2.818158769598E+00  2.818928404353E+00  2.818928408156E+00  2.826665497234E+00
  2.865223179587E+00  2.865223185118E+00  2.977360505578E+00  2.977360513880E+00
  3.294005955655E+00  3.294005966320E+00  3.347928420345E+00  3.389820162860E+00
  3.464168795926E+00  3.505516066022E+00  3.505516077864E+00  3.544238152834E+00
  3.544238154987E+00  3.631981536442E+00  3.723163352283E+00  3.723163354906E+00
  3.762570882720E+00  3.762570901764E+00  3.892791343591E+00  4.027972767991E+00
  4.027972789172E+00  4.045382759926E+00  4.054257150945E+00  4.054257164961E+00
  4.067939654041E+00  4.069415038848E+00  4.158316480168E+00  4.158316498112E+00
  4.216328481039E+00  4.216328492907E+00  4.616001549083E+00  4.730847326375E+00
  4.801237752444E+00  4.817084654701E+00  4.817084661388E+00  4.826211381425E+00
  4.826211396580E+00  4.859389791989E+00  4.859389800760E+00  4.891622292377E+00
  4.891622315955E+00  4.932860149737E+00  5.367471028900E+00  5.602745304083E+00
  5.602745325413E+00  5.723748022832E+00  5.745726615511E+00  5.745726632796E+00
  5.773765853448E+00  5.804679534035E+00  5.804679539927E+00  5.834517242529E+00
  5.840169351599E+00  5.840169369013E+00  5.860397199105E+00  5.902150886090E+00
  5.912341567976E+00  5.912341592461E+00  5.974555510542E+00  5.974555550271E+00
  6.086290544966E+00  6.098763395880E+00  6.297350043989E+00  6.297350065552E+00
  6.647601766266E+00  6.647601798793E+00  7.833838239676E+00  7.841595156686E+00
  7.843263640017E+00  7.843263670807E+00  7.897648544138E+00  7.897648574200E+00
  8.808214682190E+00  8.951820581157E+00  9.068967906958E+00  9.068967935184E+00
  1.130275732443E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.264087                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">12205.375272                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">3580.580177                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2733.209030                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">960.447517                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">195.273287                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">5.414802                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2100.431509                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emeta">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emm">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000282                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881705                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.881684                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.916341                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2019.2640868                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2733.2090304                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">493.9996661                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2100.4315087                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3001.6577482                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4956.0014056                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002822                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.8816837                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -3.175328840257E-02 -1.894513126446E-03 -1.894513188113E-03
 -1.894513063781E-03 -3.175328843652E-02 -1.894513013858E-03
 -1.894513137239E-03 -1.894513040153E-03 -3.175328801515E-02

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">1280.82405600                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">50.8749264437                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">50.7133611903                                                                                       
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-09-28" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
