<?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="2023-01-19T13-53-04" />
  <metadata name="siesta:run_UUID"
   content="0830d8e0-9809-11ed-6a35-f15cfde564bb" />
  <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
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">sih_op_broyden
   </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">4
   </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">Broyden
   </scalar>
  </parameter>
  <parameter name="MD.NumCGSteps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">50
   </scalar>
  </parameter>
  <parameter name="MD.Steps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">50
   </scalar>
  </parameter>
  <parameter name="MD.MaxCGDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxForceTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr">0.155574000000E-02                                                                                  
   </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="Geom. Optim" 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">53143
    </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">-2393.383534                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12205.375277                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3677.559531                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2578.720205                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">945.047856                                                                                          
     </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">219.161894                                                                                          
     </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">7.009330                                                                                            
     </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">-2066.705944                                                                                        
     </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">-6816.848493                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6844.582405                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6844.645075                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6816.8484927                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.0409465                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.7054268                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6844.5824048                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6844.6450748                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.0995046                                                                                          
     </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">-6844.4688576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3019751                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6002925                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.2636456                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.2983797                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3615181                                                                                          
     </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">-6845.5627854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0614139                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1423263                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5078461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5432847                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.2866093                                                                                          
     </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">-6845.5325526                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0124920                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0805627                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5206898                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5560619                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3119423                                                                                          
     </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">-6845.5335018                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0141441                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0219405                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5272698                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5624713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3481579                                                                                          
     </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">-6845.5279506                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032927                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0039264                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5276248                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5627915                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3572303                                                                                          
     </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">-6845.5276575                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004062                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017441                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5276429                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5628094                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3576380                                                                                          
     </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">-6845.5276515                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001518                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008111                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5276474                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.5628121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3577963                                                                                          
     </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">-6845.527647                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.562812                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2389.399164                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.357796                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.527647                                                                                        
     </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">
 -3.851923899412E-02 -3.851924124241E-02 -3.851924280827E-02
  3.851923899441E-02  3.851924124173E-02  3.851924280817E-02
  3.530615870141E-02 -2.098950465143E-02 -2.098950601950E-02
  7.942069748226E-02 -1.478539245999E-02 -1.478539576800E-02
 -2.098950338749E-02  3.530615805879E-02 -2.098950630487E-02
 -1.478539020032E-02  7.942069681795E-02 -1.478539666555E-02
 -2.098950405072E-02 -2.098950560380E-02  3.530615760753E-02
 -1.478539099673E-02 -1.478539415927E-02  7.942069585703E-02
  1.705621627156E-02  6.300148870909E-02  6.300149240632E-02
 -1.705621627282E-02 -6.300148870700E-02 -6.300149240538E-02
 -1.583103199858E-01  1.374753387036E-01  1.374753419520E-01
 -3.262513459207E-04  4.662792436188E-02  4.662792777094E-02
  1.371743699726E-02 -9.612153963953E-03 -4.053243674769E-02
  4.053243670585E-02  9.612156109991E-03 -1.371743919582E-02
  1.371743877617E-02 -4.053243753759E-02 -9.612153251055E-03
  4.053243766244E-02 -1.371743964992E-02  9.612154167518E-03
  6.300148718862E-02  1.705621045087E-02  6.300149491334E-02
 -6.300148718696E-02 -1.705621044986E-02 -6.300149491251E-02
 -9.612155707792E-03  1.371743632583E-02 -4.053243599406E-02
  9.612156941614E-03  4.053243582884E-02 -1.371743764943E-02
  1.374753372555E-01 -1.583103265270E-01  1.374753436190E-01
  4.662792622352E-02 -3.262452470971E-04  4.662793285829E-02
 -4.053243766301E-02  1.371743965220E-02 -9.612154170567E-03
 -1.371743877581E-02  4.053243753704E-02  9.612153250310E-03
  6.300148983651E-02  6.300149386392E-02  1.705620509146E-02
 -6.300148983431E-02 -6.300149386404E-02 -1.705620509087E-02
 -9.612156943112E-03 -4.053243582933E-02  1.371743765258E-02
  9.612155707993E-03 -1.371743632634E-02  4.053243599201E-02
 -4.053243670685E-02 -9.612156109855E-03  1.371743919939E-02
 -1.371743699741E-02  9.612153961726E-03  4.053243674433E-02
  1.374753385356E-01  1.374753416427E-01 -1.583103335940E-01
  4.662793538537E-02  4.662793866013E-02 -3.262413491826E-04
  5.574215025536E-02  5.574215192052E-02 -3.700973604198E-02
 -5.574215025550E-02 -5.574215192146E-02  3.700973603955E-02
  9.160406676381E-02 -1.928696599370E-02 -4.032235282993E-02
 -9.160406637542E-02  4.032235366330E-02  1.928696365317E-02
 -1.928696983733E-02  9.160406512762E-02 -4.032235198402E-02
  4.032235300471E-02 -9.160406436492E-02  1.928696474926E-02
  1.478539099835E-02  1.478539415880E-02 -7.942069585717E-02
  2.098950405172E-02  2.098950560611E-02 -3.530615760887E-02
  5.574215132714E-02 -3.700973290562E-02  5.574215418102E-02
 -5.574215132834E-02  3.700973290487E-02 -5.574215418063E-02
  9.160406637550E-02 -4.032235366238E-02 -1.928696364858E-02
 -9.160406676379E-02  1.928696599393E-02  4.032235282777E-02
  1.478539020144E-02 -7.942069681938E-02  1.478539666740E-02
  2.098950338809E-02 -3.530615806026E-02  2.098950630590E-02
 -1.928697145998E-02 -4.032235146407E-02  9.160406231913E-02
  4.032235166789E-02  1.928696871655E-02 -9.160406194465E-02
 -3.700972936118E-02  5.574215415820E-02  5.574215534750E-02
  3.700972936299E-02 -5.574215415852E-02 -5.574215534703E-02
 -7.942069748147E-02  1.478539246070E-02  1.478539577028E-02
 -3.530615870221E-02  2.098950465065E-02  2.098950601949E-02
 -4.032235300437E-02  9.160406436398E-02 -1.928696474536E-02
  1.928696983789E-02 -9.160406512824E-02  4.032235198123E-02
 -4.032235166970E-02 -1.928696871444E-02  9.160406194320E-02
  1.928697146198E-02  4.032235146346E-02 -9.160406231855E-02
 -9.575345757039E+00 -9.575345770213E+00 -9.575345769057E+00
  9.575345757028E+00  9.575345770203E+00  9.575345769048E+00
  3.262513473474E-04 -4.662792436024E-02 -4.662792776571E-02
  1.583103199834E-01 -1.374753387033E-01 -1.374753419530E-01
 -4.662792622450E-02  3.262452485429E-04 -4.662793285232E-02
 -1.374753372566E-01  1.583103265256E-01 -1.374753436197E-01
 -4.662793538439E-02 -4.662793865945E-02  3.262413499325E-04
 -1.374753385372E-01 -1.374753416419E-01  1.583103335926E-01
  8.656225626160E-12  8.360425812412E-12  3.253708747425E-14

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.445471567592E-13  6.138113746684E-13  5.332893309787E-12

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">9.57534577021                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.68070727723                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">9.57534577021                                                                                       
     </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">
 -3.568062948380E-03 -7.083556888908E-04 -7.083556911311E-04
 -7.083556886405E-04 -3.568062991124E-03 -7.083556922028E-04
 -7.083556899284E-04 -7.083556912392E-04 -3.568063016727E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00079279                               "
     y3="   -0.00079279                               "
     z3="   -0.00079279                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35829279                               "
     y3="    1.35829279                               "
     z3="    1.35829279                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00072666                               "
     y3="    2.71456800                               "
     z3="    2.71456800                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35913460                               "
     y3="    4.07219569                               "
     z3="    4.07219569                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71456800                               "
     y3="    0.00072666                               "
     z3="    2.71456800                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07219569                               "
     y3="    1.35913460                               "
     z3="    4.07219569                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71456800                               "
     y3="    2.71456800                               "
     z3="    0.00072666                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07219569                               "
     y3="    4.07219569                               "
     z3="    1.35913460                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43035104                               "
     y3="    0.00129667                               "
     z3="    0.00129667                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78714896                               "
     y3="    1.35620333                               "
     z3="    1.35620333                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42674173                               "
     y3="    2.71782945                               "
     z3="    2.71782945                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78749329                               "
     y3="    4.07345967                               "
     z3="    4.07345967                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14528233                               "
     y3="   -0.00019783                               "
     z3="    2.71416578                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50333422                               "
     y3="    1.35769783                               "
     z3="    4.07221767                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14528233                               "
     y3="    2.71416578                               "
     z3="   -0.00019783                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50333422                               "
     y3="    4.07221767                               "
     z3="    1.35769783                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00129667                               "
     y3="    5.43035104                               "
     z3="    0.00129667                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35620333                               "
     y3="    6.78714896                               "
     z3="    1.35620333                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00019783                               "
     y3="    8.14528233                               "
     z3="    2.71416578                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35769783                               "
     y3="    9.50333422                               "
     z3="    4.07221767                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71782945                               "
     y3="    5.42674173                               "
     z3="    2.71782945                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07345967                               "
     y3="    6.78749329                               "
     z3="    4.07345967                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71416578                               "
     y3="    8.14528233                               "
     z3="   -0.00019783                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07221767                               "
     y3="    9.50333422                               "
     z3="    1.35769783                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00129667                               "
     y3="    0.00129667                               "
     z3="    5.43035104                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35620333                               "
     y3="    1.35620333                               "
     z3="    6.78714896                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00019783                               "
     y3="    2.71416578                               "
     z3="    8.14528233                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35769783                               "
     y3="    4.07221767                               "
     z3="    9.50333422                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71416578                               "
     y3="   -0.00019783                               "
     z3="    8.14528233                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07221767                               "
     y3="    1.35769783                               "
     z3="    9.50333422                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71782945                               "
     y3="    2.71782945                               "
     z3="    5.42674173                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07345967                               "
     y3="    4.07345967                               "
     z3="    6.78749329                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43114726                               "
     y3="    5.43114726                               "
     z3="   -0.00076172                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78635274                               "
     y3="    6.78635274                               "
     z3="    1.35826172                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43188535                               "
     y3="    8.14460304                               "
     z3="    2.71417010                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78561465                               "
     y3="    9.50332990                               "
     z3="    4.07289696                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14460304                               "
     y3="    5.43188535                               "
     z3="    2.71417010                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50332990                               "
     y3="    6.78561465                               "
     z3="    4.07289696                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14530431                               "
     y3="    8.14530431                               "
     z3="   -0.00163460                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50293200                               "
     y3="    9.50293200                               "
     z3="    1.35677334                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43114726                               "
     y3="   -0.00076172                               "
     z3="    5.43114726                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78635274                               "
     y3="    1.35826172                               "
     z3="    6.78635274                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43188535                               "
     y3="    2.71417010                               "
     z3="    8.14460304                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78561465                               "
     y3="    4.07289696                               "
     z3="    9.50332990                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14530431                               "
     y3="   -0.00163460                               "
     z3="    8.14530431                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50293200                               "
     y3="    1.35677334                               "
     z3="    9.50293200                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14460304                               "
     y3="    2.71417010                               "
     z3="    5.43188535                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50332990                               "
     y3="    4.07289696                               "
     z3="    6.78561465                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00076172                               "
     y3="    5.43114726                               "
     z3="    5.43114726                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35826172                               "
     y3="    6.78635274                               "
     z3="    6.78635274                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00163460                               "
     y3="    8.14530431                               "
     z3="    8.14530431                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35677334                               "
     y3="    9.50293200                               "
     z3="    9.50293200                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71417010                               "
     y3="    5.43188535                               "
     z3="    8.14460304                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07289696                               "
     y3="    6.78561465                               "
     z3="    9.50332990                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71417010                               "
     y3="    8.14460304                               "
     z3="    5.43188535                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07289696                               "
     y3="    9.50332990                               "
     z3="    6.78561465                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.23292465                               "
     y3="    5.23292465                               "
     z3="    5.23292465                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.98457535                               "
     y3="    6.98457535                               "
     z3="    6.98457535                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000671                               "
     y3="    8.14404033                               "
     z3="    8.14404033                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79075827                               "
     y3="    9.49967055                               "
     z3="    9.49967055                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14404033                               "
     y3="    5.43000671                               "
     z3="    8.14404033                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.49967055                               "
     y3="    6.79075827                               "
     z3="    9.49967055                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14404033                               "
     y3="    8.14404033                               "
     z3="    5.43000671                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.49967055                               "
     y3="    9.49967055                               "
     z3="    6.79075827                               " />
    <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">53707
    </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">-6833.6657462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.8616798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12.0996092                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6844.7888212                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6844.8235947                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3958340                                                                                          
     </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">-6521.3551488                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.0636317                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">37.1569346                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6746.8949550                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6746.9546596                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5406980                                                                                          
     </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">-6867.1290120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.8905954                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.4440087                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8065787                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8412360                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0190623                                                                                          
     </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">-6850.8865052                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0333244                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3956482                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8599134                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8945708                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0941589                                                                                          
     </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">-6850.8667952                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0203221                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0483258                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8640417                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8986991                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1087648                                                                                          
     </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">-6850.8650024                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0070743                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0198212                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8645992                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8992565                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1030409                                                                                          
     </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">-6850.8646877                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018687                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023767                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8646474                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8993047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1027442                                                                                          
     </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">-6850.8646566                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005493                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007645                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8646524                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8993097                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1021044                                                                                          
     </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">-6850.864652                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.899310                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2385.542959                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.102104                                                                                           
     </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">
  2.694031133030E-02  2.694030833054E-02  2.694030761507E-02
 -2.694031133027E-02 -2.694030833099E-02 -2.694030761506E-02
 -1.384107446845E-03  1.446269030558E-02  1.446269081694E-02
  1.839282455163E-02  2.869465904947E-02  2.869465863959E-02
  1.446269176252E-02 -1.384108325605E-03  1.446269202732E-02
  2.869465911348E-02  1.839282671069E-02  2.869466022436E-02
  1.446269341669E-02  1.446269355870E-02 -1.384109510425E-03
  2.869465954589E-02  2.869465697667E-02  1.839282579466E-02
  1.537119212787E-01 -6.568826685590E-03 -6.568824209498E-03
 -1.537119212789E-01  6.568826688230E-03  6.568824210646E-03
  1.737230186250E-01 -5.526051349638E-02 -5.526051479388E-02
  5.326819737144E-01 -6.352649083561E-01 -6.352649108730E-01
  1.142103078368E-02  5.883339671699E-03 -1.999855947373E-02
  1.999855443102E-02 -5.883335833019E-03 -1.142102873828E-02
  1.142102804663E-02 -1.999855735746E-02  5.883336973547E-03
  1.999855293390E-02 -1.142102559275E-02 -5.883333767862E-03
 -6.568824092869E-03  1.537119257566E-01 -6.568825627469E-03
  6.568824095610E-03 -1.537119257545E-01  6.568825622023E-03
  5.883341076491E-03  1.142103013683E-02 -1.999855895169E-02
 -5.883338791854E-03  1.999855830345E-02 -1.142102729988E-02
 -5.526051130789E-02  1.737230223754E-01 -5.526051994638E-02
 -6.352649032133E-01  5.326819657010E-01 -6.352649016807E-01
 -1.999855293541E-02  1.142102559682E-02  5.883333768203E-03
 -1.142102804651E-02  1.999855735443E-02 -5.883336974953E-03
 -6.568825880135E-03 -6.568825782237E-03  1.537119306278E-01
  6.568825881460E-03  6.568825783077E-03 -1.537119306260E-01
  5.883338793877E-03 -1.999855830371E-02  1.142102730313E-02
 -5.883341078748E-03 -1.142103013605E-02  1.999855895255E-02
 -1.999855443261E-02  5.883335831515E-03  1.142102874042E-02
 -1.142103078464E-02 -5.883339672667E-03  1.999855947487E-02
 -5.526051173615E-02 -5.526051665586E-02  1.737230257514E-01
 -6.352649049867E-01 -6.352649019357E-01  5.326819593318E-01
 -1.933345620015E-02 -1.933345686652E-02  1.933455874783E-02
  1.933345621939E-02  1.933345683380E-02 -1.933455873378E-02
  6.119247682082E-02 -2.969387766418E-02  2.254146138084E-02
 -6.119247807908E-02 -2.254146042596E-02  2.969388005868E-02
 -2.969387647167E-02  6.119247743833E-02  2.254146218138E-02
 -2.254146229614E-02 -6.119248224508E-02  2.969387844308E-02
 -2.869465954582E-02 -2.869465696467E-02 -1.839282580541E-02
 -1.446269340848E-02 -1.446269356006E-02  1.384109512902E-03
 -1.933346035908E-02  1.933455456018E-02 -1.933346063917E-02
  1.933346036179E-02 -1.933455456131E-02  1.933346064134E-02
  6.119247807820E-02  2.254146042519E-02 -2.969388005569E-02
 -6.119247681993E-02  2.969387767562E-02 -2.254146137243E-02
 -2.869465911640E-02 -1.839282671228E-02 -2.869466022175E-02
 -1.446269176253E-02  1.384108323483E-03 -1.446269202623E-02
 -2.969387235514E-02  2.254145880838E-02  6.119247979456E-02
 -2.254146098579E-02  2.969387667034E-02 -6.119247679322E-02
  1.933455207777E-02 -1.933346321559E-02 -1.933346390298E-02
 -1.933455207543E-02  1.933346321726E-02  1.933346390396E-02
 -1.839282455330E-02 -2.869465904936E-02 -2.869465864099E-02
  1.384107445316E-03 -1.446269030612E-02 -1.446269081701E-02
  2.254146229198E-02  6.119248224934E-02 -2.969387844091E-02
  2.969387643688E-02 -6.119247743453E-02 -2.254146223524E-02
  2.254146098458E-02 -2.969387666892E-02  6.119247679611E-02
  2.969387234844E-02 -2.254145880544E-02 -6.119247979778E-02
 -1.007235569510E+00 -1.007235552081E+00 -1.007235538089E+00
  1.007235569529E+00  1.007235552101E+00  1.007235538107E+00
 -5.326819737016E-01  6.352649083560E-01  6.352649108753E-01
 -1.737230186282E-01  5.526051349743E-02  5.526051479203E-02
  6.352649032109E-01 -5.326819656992E-01  6.352649016777E-01
  5.526051130862E-02 -1.737230223768E-01  5.526051995143E-02
  6.352649049826E-01  6.352649019318E-01 -5.326819593273E-01
  5.526051173721E-02  5.526051665834E-02 -1.737230257525E-01
 -1.661937741955E-11 -1.702856920615E-11 -1.771506495529E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.267788504307E-11  4.380154172897E-12 -1.943428986795E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.00723556953                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.259054406833                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.00723556953                                                                                       
     </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">
 -3.262430473345E-03 -8.867643668321E-05 -8.867643892415E-05
 -8.867643616673E-05 -3.262430506318E-03 -8.867643889901E-05
 -8.867643807453E-05 -8.867643827096E-05 -3.262430521501E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="3">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00018373                               "
     y3="   -0.00018373                               "
     z3="   -0.00018373                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35768373                               "
     y3="    1.35768373                               "
     z3="    1.35768373                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00069536                               "
     y3="    2.71489497                               "
     z3="    2.71489497                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35955042                               "
     y3="    4.07284441                               "
     z3="    4.07284441                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71489497                               "
     y3="    0.00069536                               "
     z3="    2.71489497                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07284441                               "
     y3="    1.35955042                               "
     z3="    4.07284441                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71489497                               "
     y3="    2.71489497                               "
     z3="    0.00069536                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07284441                               "
     y3="    4.07284441                               "
     z3="    1.35955042                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43382608                               "
     y3="    0.00114816                               "
     z3="    0.00114816                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78367392                               "
     y3="    1.35635184                               "
     z3="    1.35635184                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43066917                               "
     y3="    2.71658015                               "
     z3="    2.71658015                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.79953589                               "
     y3="    4.05909793                               "
     z3="    4.05909793                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14554053                               "
     y3="   -0.00006483                               "
     z3="    2.71371366                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50378634                               "
     y3="    1.35756483                               "
     z3="    4.07195947                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14554053                               "
     y3="    2.71371366                               "
     z3="   -0.00006483                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50378634                               "
     y3="    4.07195947                               "
     z3="    1.35756483                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00114816                               "
     y3="    5.43382608                               "
     z3="    0.00114816                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35635184                               "
     y3="    6.78367392                               "
     z3="    1.35635184                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00006483                               "
     y3="    8.14554053                               "
     z3="    2.71371366                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35756483                               "
     y3="    9.50378634                               "
     z3="    4.07195947                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71658015                               "
     y3="    5.43066917                               "
     z3="    2.71658015                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.05909793                               "
     y3="    6.79953589                               "
     z3="    4.05909793                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71371366                               "
     y3="    8.14554053                               "
     z3="   -0.00006483                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07195947                               "
     y3="    9.50378634                               "
     z3="    1.35756483                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00114816                               "
     y3="    0.00114816                               "
     z3="    5.43382608                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35635184                               "
     y3="    1.35635184                               "
     z3="    6.78367392                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00006483                               "
     y3="    2.71371366                               "
     z3="    8.14554053                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35756483                               "
     y3="    4.07195947                               "
     z3="    9.50378634                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71371366                               "
     y3="   -0.00006483                               "
     z3="    8.14554053                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07195947                               "
     y3="    1.35756483                               "
     z3="    9.50378634                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71658015                               "
     y3="    2.71658015                               "
     z3="    5.43066917                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.05909793                               "
     y3="    4.05909793                               "
     z3="    6.79953589                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43071018                               "
     y3="    5.43071018                               "
     z3="   -0.00032461                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78678982                               "
     y3="    6.78678982                               "
     z3="    1.35782461                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43326876                               "
     y3="    8.14393174                               "
     z3="    2.71467971                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78423124                               "
     y3="    9.50282029                               "
     z3="    4.07356826                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14393174                               "
     y3="    5.43326876                               "
     z3="    2.71467971                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50282029                               "
     y3="    6.78423124                               "
     z3="    4.07356826                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14465559                               "
     y3="    8.14465559                               "
     z3="   -0.00205042                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50260503                               "
     y3="    9.50260503                               "
     z3="    1.35680464                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43071018                               "
     y3="   -0.00032461                               "
     z3="    5.43071018                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78678982                               "
     y3="    1.35782461                               "
     z3="    6.78678982                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43326876                               "
     y3="    2.71467971                               "
     z3="    8.14393174                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78423124                               "
     y3="    4.07356826                               "
     z3="    9.50282029                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14465559                               "
     y3="   -0.00205042                               "
     z3="    8.14465559                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50260503                               "
     y3="    1.35680464                               "
     z3="    9.50260503                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14393174                               "
     y3="    2.71467971                               "
     z3="    5.43326876                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50282029                               "
     y3="    4.07356826                               "
     z3="    6.78423124                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00032461                               "
     y3="    5.43071018                               "
     z3="    5.43071018                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35782461                               "
     y3="    6.78678982                               "
     z3="    6.78678982                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00205042                               "
     y3="    8.14465559                               "
     z3="    8.14465559                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35680464                               "
     y3="    9.50260503                               "
     z3="    9.50260503                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71467971                               "
     y3="    5.43326876                               "
     z3="    8.14393174                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07356826                               "
     y3="    6.78423124                               "
     z3="    9.50282029                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71467971                               "
     y3="    8.14393174                               "
     z3="    5.43326876                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07356826                               "
     y3="    9.50282029                               "
     z3="    6.78423124                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.21015358                               "
     y3="    5.21015358                               "
     z3="    5.21015358                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.00734642                               "
     y3="    7.00734642                               "
     z3="    7.00734642                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.41796411                               "
     y3="    8.15840207                               "
     z3="    8.15840207                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78683083                               "
     y3="    9.50091985                               "
     z3="    9.50091985                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.15840207                               "
     y3="    5.41796411                               "
     z3="    8.15840207                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50091985                               "
     y3="    6.78683083                               "
     z3="    9.50091985                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.15840207                               "
     y3="    8.15840207                               "
     z3="    5.41796411                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50091985                               "
     y3="    9.50091985                               "
     z3="    6.78683083                               " />
    <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">53707
    </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">-6851.2578740                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0292728                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1449786                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1009541                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1356114                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1422048                                                                                          
     </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">-6851.0577111                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0199372                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2443066                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0905346                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1251919                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0632069                                                                                          
     </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">-6851.1098971                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0128314                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0146884                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1053010                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1399583                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1139800                                                                                          
     </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">-6851.1053607                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008359                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0049668                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1053372                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1399945                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1130303                                                                                          
     </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">-6851.1053423                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002370                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0031558                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1053401                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1399974                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1128776                                                                                          
     </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">-6851.1053415                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001390                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005164                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1053408                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1399981                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1129923                                                                                          
     </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">-6851.105341                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.139998                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2385.114541                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.112992                                                                                           
     </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">
  8.695124437133E-03  8.695126825741E-03  8.695132685580E-03
 -8.695124435275E-03 -8.695126823933E-03 -8.695132683879E-03
  9.191975801915E-03  1.317516827269E-02  1.317516678433E-02
  5.543247841565E-02  2.544381000814E-02  2.544380979527E-02
  1.317516398892E-02  9.191978882102E-03  1.317516567217E-02
  2.544381200583E-02  5.543248174381E-02  2.544381277799E-02
  1.317516249266E-02  1.317516579467E-02  9.191982289779E-03
  2.544381492674E-02  2.544381070914E-02  5.543247572918E-02
  8.217022138713E-02  1.418714523238E-02  1.418714233524E-02
 -8.217022139432E-02 -1.418714523184E-02 -1.418714233323E-02
  8.297651354460E-02 -1.063650213435E-01 -1.063650197702E-01
  3.130566308340E-01 -4.257909205751E-01 -4.257909162823E-01
 -3.010102079578E-02  1.632098871420E-02 -2.356663548848E-02
  2.356664096940E-02 -1.632099012753E-02  3.010102367701E-02
 -3.010102147270E-02 -2.356663437406E-02  1.632098651040E-02
  2.356663889100E-02  3.010102174883E-02 -1.632098963176E-02
  1.418714135664E-02  8.217021780625E-02  1.418714413964E-02
 -1.418714135324E-02 -8.217021781381E-02 -1.418714413061E-02
  1.632098558553E-02 -3.010101793687E-02 -2.356663754920E-02
 -1.632098581677E-02  2.356663802719E-02  3.010101858418E-02
 -1.063650216251E-01  8.297651206076E-02 -1.063650183375E-01
 -4.257909163323E-01  3.130566350923E-01 -4.257909200282E-01
 -2.356663888257E-02 -3.010102174853E-02  1.632098962049E-02
  3.010102147846E-02  2.356663437118E-02 -1.632098650680E-02
  1.418714236949E-02  1.418714507944E-02  8.217021758510E-02
 -1.418714236471E-02 -1.418714507493E-02 -8.217021758487E-02
  1.632098581301E-02 -2.356663802628E-02 -3.010101858469E-02
 -1.632098557779E-02  3.010101793394E-02  2.356663755577E-02
 -2.356664096806E-02  1.632099012696E-02 -3.010102367135E-02
  3.010102079675E-02 -1.632098871022E-02  2.356663548178E-02
 -1.063650221664E-01 -1.063650210480E-01  8.297651130346E-02
 -4.257909217372E-01 -4.257909237903E-01  3.130566451649E-01
 -5.012330544323E-03 -5.012331851262E-03  1.614510937602E-02
  5.012330513961E-03  5.012331890221E-03 -1.614510940088E-02
  6.414825092882E-02  2.511061447995E-02 -3.862504179930E-02
 -6.414825173785E-02  3.862504231373E-02 -2.511061461821E-02
  2.511061349813E-02  6.414825251626E-02 -3.862504241563E-02
  3.862504484386E-02 -6.414825120216E-02 -2.511061354631E-02
 -2.544381492573E-02 -2.544381072091E-02 -5.543247571744E-02
 -1.317516249530E-02 -1.317516579551E-02 -9.191982292610E-03
 -5.012329922768E-03  1.614511262607E-02 -5.012331342795E-03
  5.012329918034E-03 -1.614511262282E-02  5.012331340043E-03
  6.414825174829E-02 -3.862504231259E-02  2.511061462627E-02
 -6.414825092768E-02 -2.511061449337E-02  3.862504179091E-02
 -2.544381200267E-02 -5.543248174523E-02 -2.544381277585E-02
 -1.317516398866E-02 -9.191978884946E-03 -1.317516567282E-02
  2.511061367523E-02 -3.862504192936E-02  6.414824928468E-02
  3.862504122009E-02 -2.511061507603E-02 -6.414825262748E-02
  1.614511400082E-02 -5.012329640306E-03 -5.012327523971E-03
 -1.614511399753E-02  5.012329643128E-03  5.012327526873E-03
 -5.543247841698E-02 -2.544381000826E-02 -2.544380979685E-02
 -9.191975806041E-03 -1.317516827461E-02 -1.317516678698E-02
 -3.862504486852E-02  6.414825117827E-02  2.511061353604E-02
 -2.511061346758E-02 -6.414825252017E-02  3.862504245927E-02
 -3.862504122119E-02  2.511061507710E-02  6.414825262070E-02
 -2.511061367207E-02  3.862504192742E-02 -6.414824927911E-02
 -5.758428410838E-01 -5.758428394320E-01 -5.758428268485E-01
  5.758428411067E-01  5.758428395187E-01  5.758428268611E-01
 -3.130566308649E-01  4.257909205572E-01  4.257909162532E-01
 -8.297651353143E-02  1.063650213501E-01  1.063650197666E-01
  4.257909163486E-01 -3.130566350871E-01  4.257909200460E-01
  1.063650216220E-01 -8.297651205554E-02  1.063650183351E-01
  4.257909217206E-01  4.257909237906E-01 -3.130566451455E-01
  1.063650221720E-01  1.063650210536E-01 -8.297651130665E-02
 -6.815206613450E-11  1.193357512388E-11 -7.369530480151E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.334980992406E-11  8.685562701395E-11 -3.864618245693E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.575842841107                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.161719427037                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.575842841107                                                                                      
     </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">
 -3.239336959624E-03 -9.661098188480E-05 -9.661098538864E-05
 -9.661098181748E-05 -3.239336991629E-03 -9.661098603577E-05
 -9.661098461437E-05 -9.661098560836E-05 -3.239337009494E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="4">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00031773                               "
     y3="    0.00031773                               "
     z3="    0.00031773                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35718227                               "
     y3="    1.35718227                               "
     z3="    1.35718227                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00114459                               "
     y3="    2.71558341                               "
     z3="    2.71558341                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36233192                               "
     y3="    4.07417599                               "
     z3="    4.07417599                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71558341                               "
     y3="    0.00114459                               "
     z3="    2.71558341                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07417599                               "
     y3="    1.36233192                               "
     z3="    4.07417599                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71558341                               "
     y3="    2.71558341                               "
     z3="    0.00114459                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07417599                               "
     y3="    4.07417599                               "
     z3="    1.36233192                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43829176                               "
     y3="    0.00182950                               "
     z3="    0.00182950                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77920824                               "
     y3="    1.35567050                               "
     z3="    1.35567050                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43522879                               "
     y3="    2.71118885                               "
     z3="    2.71118885                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81640607                               "
     y3="    4.03639439                               "
     z3="    4.03639439                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14408810                               "
     y3="    0.00075540                               "
     z3="    2.71249814                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50500186                               "
     y3="    1.35674460                               "
     z3="    4.07341190                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14408810                               "
     y3="    2.71249814                               "
     z3="    0.00075540                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50500186                               "
     y3="    4.07341190                               "
     z3="    1.35674460                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00182950                               "
     y3="    5.43829176                               "
     z3="    0.00182950                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35567050                               "
     y3="    6.77920824                               "
     z3="    1.35567050                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00075540                               "
     y3="    8.14408810                               "
     z3="    2.71249814                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35674460                               "
     y3="    9.50500186                               "
     z3="    4.07341190                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71118885                               "
     y3="    5.43522879                               "
     z3="    2.71118885                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.03639439                               "
     y3="    6.81640607                               "
     z3="    4.03639439                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71249814                               "
     y3="    8.14408810                               "
     z3="    0.00075540                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07341190                               "
     y3="    9.50500186                               "
     z3="    1.35674460                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00182950                               "
     y3="    0.00182950                               "
     z3="    5.43829176                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35567050                               "
     y3="    1.35567050                               "
     z3="    6.77920824                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00075540                               "
     y3="    2.71249814                               "
     z3="    8.14408810                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35674460                               "
     y3="    4.07341190                               "
     z3="    9.50500186                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71249814                               "
     y3="    0.00075540                               "
     z3="    8.14408810                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07341190                               "
     y3="    1.35674460                               "
     z3="    9.50500186                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71118885                               "
     y3="    2.71118885                               "
     z3="    5.43522879                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.03639439                               "
     y3="    4.03639439                               "
     z3="    6.81640606                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43041080                               "
     y3="    5.43041080                               "
     z3="    0.00052338                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78708920                               "
     y3="    6.78708920                               "
     z3="    1.35697662                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43659571                               "
     y3="    8.14508874                               "
     z3="    2.71283735                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78090429                               "
     y3="    9.50466265                               "
     z3="    4.07241126                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14508874                               "
     y3="    5.43659571                               "
     z3="    2.71283735                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50466265                               "
     y3="    6.78090429                               "
     z3="    4.07241126                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14332401                               "
     y3="    8.14332401                               "
     z3="   -0.00483192                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50191659                               "
     y3="    9.50191659                               "
     z3="    1.35635541                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43041080                               "
     y3="    0.00052338                               "
     z3="    5.43041080                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78708920                               "
     y3="    1.35697662                               "
     z3="    6.78708920                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43659571                               "
     y3="    2.71283735                               "
     z3="    8.14508874                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78090429                               "
     y3="    4.07241126                               "
     z3="    9.50466265                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14332401                               "
     y3="   -0.00483192                               "
     z3="    8.14332401                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50191659                               "
     y3="    1.35635541                               "
     z3="    9.50191659                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14508874                               "
     y3="    2.71283735                               "
     z3="    5.43659571                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50466265                               "
     y3="    4.07241126                               "
     z3="    6.78090429                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00052338                               "
     y3="    5.43041080                               "
     z3="    5.43041080                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35697662                               "
     y3="    6.78708920                               "
     z3="    6.78708920                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00483192                               "
     y3="    8.14332401                               "
     z3="    8.14332401                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35635541                               "
     y3="    9.50191659                               "
     z3="    9.50191659                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71283735                               "
     y3="    5.43659571                               "
     z3="    8.14508874                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07241126                               "
     y3="    6.78090429                               "
     z3="    9.50466265                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71283735                               "
     y3="    8.14508874                               "
     z3="    5.43659571                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07241126                               "
     y3="    9.50466265                               "
     z3="    6.78090429                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17904798                               "
     y3="    5.17904798                               "
     z3="    5.17904798                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.03845202                               "
     y3="    7.03845202                               "
     z3="    7.03845202                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40109393                               "
     y3="    8.18110561                               "
     z3="    8.18110561                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78227121                               "
     y3="    9.50631115                               "
     z3="    9.50631115                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.18110561                               "
     y3="    5.40109393                               "
     z3="    8.18110561                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50631115                               "
     y3="    6.78227121                               "
     z3="    9.50631115                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.18110561                               "
     y3="    8.18110561                               "
     z3="    5.40109394                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50631115                               "
     y3="    9.50631115                               "
     z3="    6.78227121                               " />
    <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">53707
    </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">-6851.3372540                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0293203                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4954159                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2573749                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2920322                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1929738                                                                                          
     </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">-6850.7826189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0523745                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.4752386                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1246702                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1593275                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9265208                                                                                          
     </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">-6851.3150593                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0371530                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0318704                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2792092                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3138665                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1170007                                                                                          
     </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">-6851.2794403                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010565                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0089303                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2793546                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3140120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1124234                                                                                          
     </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">-6851.2793844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0038320                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2793725                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3140299                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1114959                                                                                          
     </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">-6851.2793754                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001391                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009069                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2793741                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3140314                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1116003                                                                                          
     </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">-6851.279374                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.314031                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.587413                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.111600                                                                                           
     </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">
 -7.991788042678E-03 -7.991792380282E-03 -7.991798357702E-03
  7.991788058402E-03  7.991792384961E-03  7.991798360464E-03
  1.400697502804E-02  2.394904937114E-02  2.394904954528E-02
  6.332838121072E-02  1.638297807986E-02  1.638297570698E-02
  2.394905461215E-02  1.400697887383E-02  2.394904978277E-02
  1.638297864963E-02  6.332837908790E-02  1.638297515568E-02
  2.394906383982E-02  2.394905410613E-02  1.400697453623E-02
  1.638298239257E-02  1.638297798245E-02  6.332838236166E-02
 -2.408424651392E-02  4.902063807376E-02  4.902063767889E-02
  2.408424652712E-02 -4.902063808871E-02 -4.902063769706E-02
 -5.003041728739E-02 -1.427282604273E-01 -1.427282668936E-01
  2.708077607731E-02 -1.207600606217E-01 -1.207600638523E-01
 -4.571784412715E-02  3.869154875862E-02 -2.618857337334E-02
  2.618856880415E-02 -3.869154271113E-02  4.571785584105E-02
 -4.571785383963E-02 -2.618857057907E-02  3.869154699816E-02
  2.618856581468E-02  4.571785521598E-02 -3.869154139182E-02
  4.902064155766E-02 -2.408424517638E-02  4.902063230456E-02
 -4.902064156759E-02  2.408424518905E-02 -4.902063231632E-02
  3.869155281670E-02 -4.571784438207E-02 -2.618857217171E-02
 -3.869155133308E-02  2.618856835461E-02  4.571785431005E-02
 -1.427282609935E-01 -5.003041406343E-02 -1.427282554274E-01
 -1.207600700405E-01  2.708077344300E-02 -1.207600754897E-01
 -2.618856581373E-02 -4.571785522014E-02  3.869154139472E-02
  4.571785382720E-02  2.618857057667E-02 -3.869154700528E-02
  4.902063777087E-02  4.902063170658E-02 -2.408424501586E-02
 -4.902063775405E-02 -4.902063173417E-02  2.408424501143E-02
  3.869155134405E-02 -2.618856834648E-02 -4.571785432554E-02
 -3.869155281663E-02  4.571784440877E-02  2.618857216421E-02
 -2.618856880152E-02  3.869154271890E-02 -4.571785582687E-02
  4.571784412508E-02 -3.869154875616E-02  2.618857337141E-02
 -1.427282623703E-01 -1.427282611661E-01 -5.003039843712E-02
 -1.207600604044E-01 -1.207600947272E-01  2.708078285248E-02
 -1.506584551476E-03 -1.506579188292E-03  3.010561901687E-02
  1.506584544811E-03  1.506579175830E-03 -3.010561901933E-02
  3.958055528812E-02  6.401133474240E-02 -8.494367392003E-02
 -3.958053579691E-02  8.494366556647E-02 -6.401133196682E-02
  6.401133168936E-02  3.958056177321E-02 -8.494367917209E-02
  8.494368215891E-02 -3.958055644023E-02 -6.401133905601E-02
 -1.638298238292E-02 -1.638297797168E-02 -6.332838236136E-02
 -2.394906384888E-02 -2.394905411247E-02 -1.400697454219E-02
 -1.506576843307E-03  3.010561465123E-02 -1.506574840420E-03
  1.506576835871E-03 -3.010561466558E-02  1.506574855627E-03
  3.958053579302E-02 -8.494366556871E-02  6.401133197642E-02
 -3.958055527638E-02 -6.401133470922E-02  8.494367392668E-02
 -1.638297864544E-02 -6.332837909196E-02 -1.638297517888E-02
 -2.394905463542E-02 -1.400697887198E-02 -2.394904978564E-02
  6.401133799015E-02 -8.494368287027E-02  3.958055379161E-02
  8.494367719870E-02 -6.401133745138E-02 -3.958055841258E-02
  3.010561026311E-02 -1.506581810941E-03 -1.506576576013E-03
 -3.010561032085E-02  1.506581847854E-03  1.506576585673E-03
 -6.332838117496E-02 -1.638297812970E-02 -1.638297569526E-02
 -1.400697504505E-02 -2.394904935941E-02 -2.394904955540E-02
 -8.494368217440E-02  3.958055643790E-02  6.401133909832E-02
 -6.401133168937E-02 -3.958056178307E-02  8.494367917115E-02
 -8.494367744311E-02  6.401133769344E-02  3.958055827486E-02
 -6.401133799662E-02  8.494368286481E-02 -3.958055376751E-02
 -1.372001642122E-01 -1.372001676093E-01 -1.372001594601E-01
  1.372001640208E-01  1.372001673527E-01  1.372001592903E-01
 -2.708077605583E-02  1.207600606706E-01  1.207600638940E-01
  5.003041724846E-02  1.427282604203E-01  1.427282669004E-01
  1.207600701398E-01 -2.708077350745E-02  1.207600753408E-01
  1.427282609922E-01  5.003041405538E-02  1.427282554697E-01
  1.207600604476E-01  1.207600947585E-01 -2.708078287829E-02
  1.427282623528E-01  1.427282611759E-01  5.003039842072E-02
  1.728218867020E-10  1.317631272604E-10  1.749096520779E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -2.063480474859E-10  1.284794683358E-10 -2.054505953684E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.142728266900                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.652864563976E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.142728266900                                                                                      
     </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">
 -3.209535945377E-03 -1.267133907113E-04 -1.267133882898E-04
 -1.267133905382E-04 -3.209535978038E-03 -1.267133918213E-04
 -1.267133856007E-04 -1.267133895752E-04 -3.209535991557E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="5">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00007483                               "
     y3="   -0.00007483                               "
     z3="   -0.00007483                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35757483                               "
     y3="    1.35757483                               "
     z3="    1.35757483                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00205145                               "
     y3="    2.71713621                               "
     z3="    2.71713621                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36655466                               "
     y3="    4.07537146                               "
     z3="    4.07537146                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71713621                               "
     y3="    0.00205145                               "
     z3="    2.71713621                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07537146                               "
     y3="    1.36655466                               "
     z3="    4.07537146                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71713621                               "
     y3="    2.71713621                               "
     z3="    0.00205145                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07537146                               "
     y3="    4.07537146                               "
     z3="    1.36655466                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43757233                               "
     y3="    0.00487929                               "
     z3="    0.00487929                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77992767                               "
     y3="    1.35262071                               "
     z3="    1.35262071                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43297069                               "
     y3="    2.70178166                               "
     z3="    2.70178166                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82078244                               "
     y3="    4.02547568                               "
     z3="    4.02547568                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14113551                               "
     y3="    0.00321014                               "
     z3="    2.71073316                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50676684                               "
     y3="    1.35428986                               "
     z3="    4.07636449                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14113551                               "
     y3="    2.71073316                               "
     z3="    0.00321014                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50676684                               "
     y3="    4.07636449                               "
     z3="    1.35428986                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00487929                               "
     y3="    5.43757233                               "
     z3="    0.00487929                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35262071                               "
     y3="    6.77992767                               "
     z3="    1.35262071                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00321014                               "
     y3="    8.14113551                               "
     z3="    2.71073316                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35428986                               "
     y3="    9.50676684                               "
     z3="    4.07636449                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70178166                               "
     y3="    5.43297069                               "
     z3="    2.70178166                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02547568                               "
     y3="    6.82078244                               "
     z3="    4.02547567                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71073316                               "
     y3="    8.14113551                               "
     z3="    0.00321014                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07636449                               "
     y3="    9.50676684                               "
     z3="    1.35428986                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00487929                               "
     y3="    0.00487929                               "
     z3="    5.43757233                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35262071                               "
     y3="    1.35262071                               "
     z3="    6.77992767                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00321014                               "
     y3="    2.71073316                               "
     z3="    8.14113551                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35428986                               "
     y3="    4.07636449                               "
     z3="    9.50676684                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71073316                               "
     y3="    0.00321014                               "
     z3="    8.14113551                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07636449                               "
     y3="    1.35428986                               "
     z3="    9.50676684                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70178166                               "
     y3="    2.70178166                               "
     z3="    5.43297069                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02547568                               "
     y3="    4.02547567                               "
     z3="    6.82078244                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43026340                               "
     y3="    5.43026340                               "
     z3="    0.00247387                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78723660                               "
     y3="    6.78723660                               "
     z3="    1.35502613                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43949263                               "
     y3="    8.14909137                               "
     z3="    2.70747032                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77800737                               "
     y3="    9.51002968                               "
     z3="    4.06840863                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14909137                               "
     y3="    5.43949263                               "
     z3="    2.70747032                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51002968                               "
     y3="    6.77800737                               "
     z3="    4.06840863                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14212854                               "
     y3="    8.14212854                               "
     z3="   -0.00905466                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50036379                               "
     y3="    9.50036379                               "
     z3="    1.35544855                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43026340                               "
     y3="    0.00247387                               "
     z3="    5.43026340                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78723660                               "
     y3="    1.35502613                               "
     z3="    6.78723660                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43949263                               "
     y3="    2.70747032                               "
     z3="    8.14909137                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77800737                               "
     y3="    4.06840863                               "
     z3="    9.51002968                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14212854                               "
     y3="   -0.00905466                               "
     z3="    8.14212854                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50036379                               "
     y3="    1.35544855                               "
     z3="    9.50036379                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14909137                               "
     y3="    2.70747032                               "
     z3="    5.43949263                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51002968                               "
     y3="    4.06840863                               "
     z3="    6.77800737                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00247387                               "
     y3="    5.43026340                               "
     z3="    5.43026340                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35502613                               "
     y3="    6.78723660                               "
     z3="    6.78723660                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00905466                               "
     y3="    8.14212854                               "
     z3="    8.14212854                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35544855                               "
     y3="    9.50036379                               "
     z3="    9.50036379                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70747032                               "
     y3="    5.43949263                               "
     z3="    8.14909137                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06840863                               "
     y3="    6.77800737                               "
     z3="    9.51002968                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70747032                               "
     y3="    8.14909137                               "
     z3="    5.43949263                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06840863                               "
     y3="    9.51002968                               "
     z3="    6.77800737                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16568745                               "
     y3="    5.16568745                               "
     z3="    5.16568745                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05181255                               "
     y3="    7.05181255                               "
     z3="    7.05181255                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39671756                               "
     y3="    8.19202432                               "
     z3="    8.19202432                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78452931                               "
     y3="    9.51571834                               "
     z3="    9.51571834                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19202432                               "
     y3="    5.39671756                               "
     z3="    8.19202433                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51571834                               "
     y3="    6.78452931                               "
     z3="    9.51571834                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19202432                               "
     y3="    8.19202433                               "
     z3="    5.39671756                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51571834                               "
     y3="    9.51571834                               "
     z3="    6.78452931                               " />
    <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">53491
    </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">-6851.3103896                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0131839                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3846483                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3047918                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3394491                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1513362                                                                                          
     </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">-6850.9236080                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0307761                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2346538                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1951389                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2297962                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9721942                                                                                          
     </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">-6851.3456233                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0230658                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0101205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3180521                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3527094                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1062019                                                                                          
     </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">-6851.3180924                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002198                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021780                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3180781                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3527354                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1048891                                                                                          
     </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">-6851.3180846                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001375                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005194                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3180819                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3527392                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1045883                                                                                          
     </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">-6851.318082                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.352739                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.387069                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.104588                                                                                           
     </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">
 -9.155926711605E-03 -9.155934311736E-03 -9.155923507764E-03
  9.155926711770E-03  9.155934298336E-03  9.155923434245E-03
 -6.093088666592E-03  3.174404934856E-02  3.174405088195E-02
 -3.064746666936E-03 -6.362115177395E-03 -6.362090947477E-03
  3.174405795904E-02 -6.093086365259E-03  3.174403971687E-02
 -6.362120648160E-03 -3.064754716871E-03 -6.362105186207E-03
  3.174405102833E-02  3.174402191198E-02 -6.093083171674E-03
 -6.362117620242E-03 -6.362099430618E-03 -3.064754164240E-03
 -2.873012536203E-02  4.692237445043E-02  4.692237903939E-02
  2.873012540873E-02 -4.692237442347E-02 -4.692237902355E-02
 -3.400942303169E-02 -4.601181288888E-02 -4.601180518019E-02
 -2.421737478568E-03 -5.557729558498E-02 -5.557730093837E-02
  3.307751804505E-02  2.317401262006E-02 -7.137496183374E-03
  7.137512333636E-03 -2.317401305567E-02 -3.307750013662E-02
  3.307752872846E-02 -7.137505700079E-03  2.317400607103E-02
  7.137500140361E-03 -3.307751588533E-02 -2.317401654838E-02
  4.692236856813E-02 -2.873011864616E-02  4.692237951624E-02
 -4.692236855745E-02  2.873011863620E-02 -4.692237945977E-02
  2.317401729457E-02  3.307750056370E-02 -7.137504999731E-03
 -2.317400488487E-02  7.137517239663E-03 -3.307750462515E-02
 -4.601183007395E-02 -3.400943588387E-02 -4.601183120307E-02
 -5.557731264557E-02 -2.421692213684E-03 -5.557726602254E-02
 -7.137500198418E-03  3.307751594505E-02  2.317401636702E-02
 -3.307752882117E-02  7.137505708328E-03 -2.317400615767E-02
  4.692236646289E-02  4.692237169498E-02 -2.873011888665E-02
 -4.692236645094E-02 -4.692237167631E-02  2.873011887360E-02
  2.317400478345E-02 -7.137517131912E-03  3.307750454155E-02
 -2.317401731590E-02 -3.307750049143E-02  7.137504931245E-03
 -7.137512350155E-03  2.317401302250E-02  3.307750012537E-02
 -3.307751816010E-02 -2.317401256279E-02  7.137496122152E-03
 -4.601182345752E-02 -4.601182883453E-02 -3.400945757288E-02
 -5.557733385449E-02 -5.557725494477E-02 -2.421715854726E-03
 -1.879341189913E-02 -1.879342146311E-02  4.692329732073E-02
  1.879341227568E-02  1.879342171970E-02 -4.692329725781E-02
 -6.684477506794E-03  1.275382662332E-02 -4.026575252021E-02
  6.684454417799E-03  4.026577857812E-02 -1.275385887054E-02
  1.275384610152E-02 -6.684493039943E-03 -4.026574674487E-02
  4.026572959917E-02  6.684514877953E-03 -1.275382122236E-02
  6.362117266723E-03  6.362099216498E-03  3.064754213308E-03
 -3.174405105044E-02 -3.174402193595E-02  6.093083346896E-03
 -1.879342416883E-02  4.692328922331E-02 -1.879344277468E-02
  1.879342393415E-02 -4.692328914155E-02  1.879344260174E-02
 -6.684454106945E-03 -4.026577862167E-02  1.275385898638E-02
  6.684477670376E-03 -1.275382686616E-02  4.026575195328E-02
  6.362120631150E-03  3.064754736056E-03  6.362105247899E-03
 -3.174405801699E-02  6.093086351848E-03 -3.174403967038E-02
  1.275383735397E-02 -4.026575281623E-02 -6.684483556409E-03
  4.026572268249E-02 -1.275382677699E-02  6.684514147291E-03
  4.692330770238E-02 -1.879342114057E-02 -1.879342787675E-02
 -4.692330783217E-02  1.879342090594E-02  1.879342800862E-02
  3.064746600753E-03  6.362115280083E-03  6.362090943607E-03
  6.093088698037E-03 -3.174404934195E-02 -3.174405078171E-02
 -4.026572963873E-02 -6.684514547500E-03  1.275382103097E-02
 -1.275384567907E-02  6.684492405112E-03  4.026574725798E-02
 -4.026572287535E-02  1.275382696120E-02 -6.684514560723E-03
 -1.275383713926E-02  4.026575287364E-02  6.684483629799E-03
  4.479859050330E-02  4.479856772913E-02  4.479859074286E-02
 -4.479858993034E-02 -4.479856720683E-02 -4.479859020046E-02
  2.421737250018E-03  5.557729545324E-02  5.557730092916E-02
  3.400942298470E-02  4.601181300178E-02  4.601180506816E-02
  5.557731250090E-02  2.421692205479E-03  5.557726611477E-02
  4.601183007334E-02  3.400943586287E-02  4.601183124131E-02
  5.557733387054E-02  5.557725476194E-02  2.421716111765E-03
  4.601182355535E-02  4.601182881536E-02  3.400945766495E-02
 -4.213090442088E-10 -4.459217657733E-10 -4.203512237654E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -8.496101696925E-11 -2.477732000531E-10 -4.514816043623E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.555773338705E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.308677100217E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.555773338705E-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">
 -3.215178569587E-03 -1.035444811567E-04 -1.035444862559E-04
 -1.035444807131E-04 -3.215178606727E-03 -1.035444715469E-04
 -1.035444858372E-04 -1.035444706127E-04 -3.215178615423E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="6">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00041545                               "
     y3="   -0.00041545                               "
     z3="   -0.00041545                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35791545                               "
     y3="    1.35791545                               "
     z3="    1.35791545                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00188639                               "
     y3="    2.71835981                               "
     z3="    2.71835981                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36670426                               "
     y3="    4.07522455                               "
     z3="    4.07522455                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71835981                               "
     y3="    0.00188639                               "
     z3="    2.71835981                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07522455                               "
     y3="    1.36670426                               "
     z3="    4.07522455                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71835981                               "
     y3="    2.71835981                               "
     z3="    0.00188639                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07522455                               "
     y3="    4.07522455                               "
     z3="    1.36670426                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43658116                               "
     y3="    0.00672140                               "
     z3="    0.00672140                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78091884                               "
     y3="    1.35077860                               "
     z3="    1.35077860                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43171627                               "
     y3="    2.69957681                               "
     z3="    2.69957681                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82118361                               "
     y3="    4.02257358                               "
     z3="    4.02257358                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14214619                               "
     y3="    0.00417366                               "
     z3="    2.71037039                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50712961                               "
     y3="    1.35332634                               "
     z3="    4.07535381                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14214619                               "
     y3="    2.71037039                               "
     z3="    0.00417366                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50712961                               "
     y3="    4.07535381                               "
     z3="    1.35332634                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00672140                               "
     y3="    5.43658117                               "
     z3="    0.00672140                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35077860                               "
     y3="    6.78091883                               "
     z3="    1.35077860                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00417366                               "
     y3="    8.14214619                               "
     z3="    2.71037039                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35332634                               "
     y3="    9.50712961                               "
     z3="    4.07535381                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69957681                               "
     y3="    5.43171627                               "
     z3="    2.69957681                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02257358                               "
     y3="    6.82118361                               "
     z3="    4.02257358                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71037039                               "
     y3="    8.14214619                               "
     z3="    0.00417366                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07535381                               "
     y3="    9.50712961                               "
     z3="    1.35332634                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00672140                               "
     y3="    0.00672140                               "
     z3="    5.43658117                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35077860                               "
     y3="    1.35077860                               "
     z3="    6.78091883                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00417366                               "
     y3="    2.71037039                               "
     z3="    8.14214619                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35332634                               "
     y3="    4.07535381                               "
     z3="    9.50712961                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71037039                               "
     y3="    0.00417366                               "
     z3="    8.14214619                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07535381                               "
     y3="    1.35332634                               "
     z3="    9.50712961                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69957681                               "
     y3="    2.69957681                               "
     z3="    5.43171627                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02257358                               "
     y3="    4.02257358                               "
     z3="    6.82118361                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42958002                               "
     y3="    5.42958002                               "
     z3="    0.00426288                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78791998                               "
     y3="    6.78791998                               "
     z3="    1.35323712                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43945402                               "
     y3="    8.14976970                               "
     z3="    2.70572729                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77804598                               "
     y3="    9.51177271                               "
     z3="    4.06773030                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14976970                               "
     y3="    5.43945402                               "
     z3="    2.70572729                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51177271                               "
     y3="    6.77804598                               "
     z3="    4.06773030                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14227545                               "
     y3="    8.14227545                               "
     z3="   -0.00920426                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49914019                               "
     y3="    9.49914019                               "
     z3="    1.35561361                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42958002                               "
     y3="    0.00426288                               "
     z3="    5.42958002                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78791998                               "
     y3="    1.35323712                               "
     z3="    6.78791998                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43945402                               "
     y3="    2.70572729                               "
     z3="    8.14976970                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77804598                               "
     y3="    4.06773030                               "
     z3="    9.51177271                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14227545                               "
     y3="   -0.00920426                               "
     z3="    8.14227545                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49914019                               "
     y3="    1.35561361                               "
     z3="    9.49914019                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14976970                               "
     y3="    2.70572729                               "
     z3="    5.43945402                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51177271                               "
     y3="    4.06773030                               "
     z3="    6.77804598                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00426288                               "
     y3="    5.42958002                               "
     z3="    5.42958002                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35323712                               "
     y3="    6.78791998                               "
     z3="    6.78791998                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00920426                               "
     y3="    8.14227545                               "
     z3="    8.14227545                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35561361                               "
     y3="    9.49914019                               "
     z3="    9.49914019                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70572729                               "
     y3="    5.43945402                               "
     z3="    8.14976970                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06773030                               "
     y3="    6.77804598                               "
     z3="    9.51177271                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70572729                               "
     y3="    8.14976970                               "
     z3="    5.43945402                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06773030                               "
     y3="    9.51177271                               "
     z3="    6.77804598                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16615296                               "
     y3="    5.16615296                               "
     z3="    5.16615296                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05134704                               "
     y3="    7.05134704                               "
     z3="    7.05134704                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39631639                               "
     y3="    8.19492642                               "
     z3="    8.19492642                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78578373                               "
     y3="    9.51792319                               "
     z3="    9.51792319                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19492642                               "
     y3="    5.39631639                               "
     z3="    8.19492642                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51792319                               "
     y3="    6.78578373                               "
     z3="    9.51792319                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19492642                               "
     y3="    8.19492642                               "
     z3="    5.39631639                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51792319                               "
     y3="    9.51792319                               "
     z3="    6.78578373                               " />
    <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">53491
    </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">-6851.3168264                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0037387                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0616779                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3235629                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3582202                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1009717                                                                                          
     </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">-6851.3047476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0051019                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2458829                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3181376                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3527949                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0696525                                                                                          
     </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">-6851.3255515                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0039400                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0041137                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3242054                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3588627                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0941174                                                                                          
     </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">-6851.3242095                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001511                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022482                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3242078                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3588651                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0941390                                                                                          
     </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">-6851.3242086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001104                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002221                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3242083                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3588656                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0942078                                                                                          
     </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">-6851.324208                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.358866                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.370332                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.094208                                                                                           
     </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">
 -1.329060563442E-02 -1.329062942603E-02 -1.329060391026E-02
  1.329060571444E-02  1.329062949885E-02  1.329060409315E-02
 -5.870680068066E-03  1.338550474349E-02  1.338549631639E-02
  3.111040889230E-03 -8.764914863004E-03 -8.764942602420E-03
  1.338551511129E-02 -5.870671443199E-03  1.338548968841E-02
 -8.764915830523E-03  3.111034605399E-03 -8.764928855786E-03
  1.338551322413E-02  1.338549144616E-02 -5.870681513722E-03
 -8.764923855907E-03 -8.764936920490E-03  3.111039354888E-03
 -5.238239808521E-02  4.444247501779E-03  4.444237472856E-03
  5.238239801859E-02 -4.444247498617E-03 -4.444237510583E-03
 -1.387600768574E-02 -4.375725759025E-02 -4.375725985153E-02
 -2.031871307934E-03 -2.623906142478E-02 -2.623906141129E-02
  2.032430247409E-02  3.322070750710E-03 -1.533061661836E-02
  1.533059782858E-02 -3.322061048805E-03 -2.032433113711E-02
  2.032428809740E-02 -1.533059433054E-02  3.322059635098E-03
  1.533060682543E-02 -2.032428898956E-02 -3.322063887223E-03
  4.444242732842E-03 -5.238242519382E-02  4.444267437643E-03
 -4.444242480989E-03  5.238242500866E-02 -4.444267562693E-03
  3.322048535995E-03  2.032430740880E-02 -1.533061065432E-02
 -3.322061179352E-03  1.533060041754E-02 -2.032432709852E-02
 -4.375722462625E-02 -1.387602704214E-02 -4.375720545943E-02
 -2.623904401473E-02 -2.031888039773E-03 -2.623904671816E-02
 -1.533060678434E-02  2.032428892175E-02  3.322064265438E-03
 -2.032428790873E-02  1.533059424161E-02 -3.322060311218E-03
  4.444252646577E-03  4.444248749822E-03 -5.238239805663E-02
 -4.444252603523E-03 -4.444249162853E-03  5.238239820241E-02
  3.322060308519E-03 -1.533059943307E-02  2.032432610123E-02
 -3.322048875845E-03 -2.032430763617E-02  1.533061061895E-02
 -1.533059764959E-02  3.322060964845E-03  2.032433148742E-02
 -2.032430270605E-02 -3.322071011011E-03  1.533061642116E-02
 -4.375723882125E-02 -4.375724151947E-02 -1.387603074979E-02
 -2.623903347282E-02 -2.623903585986E-02 -2.031884552299E-03
 -1.225553626278E-02 -1.225553202341E-02  2.735846883014E-02
  1.225553745936E-02  1.225553143972E-02 -2.735846722714E-02
 -1.035413089888E-02  8.141922928634E-03 -2.617208060033E-02
  1.035412745023E-02  2.617208447369E-02 -8.141915141915E-03
  8.141927280188E-03 -1.035412661111E-02 -2.617208155015E-02
  2.617208617724E-02  1.035412226347E-02 -8.141930563704E-03
  8.764925334539E-03  8.764937478080E-03 -3.111038573298E-03
 -1.338551364726E-02 -1.338549187462E-02  5.870681168996E-03
 -1.225554035625E-02  2.735846734073E-02 -1.225554410308E-02
  1.225554034204E-02 -2.735846748118E-02  1.225554429816E-02
 -1.035412693040E-02 -2.617208462039E-02  8.141915125309E-03
  1.035413032342E-02 -8.141921766694E-03  2.617208126333E-02
  8.764916281916E-03 -3.111034535348E-03  8.764928741849E-03
 -1.338551507763E-02  5.870671685044E-03 -1.338548942289E-02
  8.141904389656E-03 -2.617207881999E-02 -1.035411354038E-02
  2.617207717023E-02 -8.141923075944E-03  1.035412966053E-02
  2.735846829118E-02 -1.225553982831E-02 -1.225553720096E-02
 -2.735846978107E-02  1.225554015164E-02  1.225553823178E-02
 -3.111041161025E-03  8.764915231244E-03  8.764942747965E-03
  5.870679909706E-03 -1.338550461886E-02 -1.338549681628E-02
 -2.617208557646E-02 -1.035412247280E-02  8.141930300126E-03
 -8.141930260180E-03  1.035412911183E-02  2.617208157929E-02
 -2.617207631117E-02  8.141922722934E-03 -1.035412891292E-02
 -8.141905002198E-03  2.617207847449E-02  1.035411267609E-02
  2.401192724721E-02  2.401197228609E-02  2.401197452510E-02
 -2.401192860789E-02 -2.401197351791E-02 -2.401197433397E-02
  2.031871811217E-03  2.623906122129E-02  2.623906191611E-02
  1.387600687311E-02  4.375725810041E-02  4.375725962099E-02
  2.623904435251E-02  2.031887074645E-03  2.623904705293E-02
  4.375722429929E-02  1.387602645654E-02  4.375720537506E-02
  2.623903368235E-02  2.623903648647E-02  2.031884871293E-03
  4.375723886044E-02  4.375724174807E-02  1.387602996691E-02
  5.046057032254E-10  4.657976775405E-10  2.851186183910E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -3.016910124457E-09  1.720245772487E-09  2.883722323768E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.523824251938E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.204412293694E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.523824251938E-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">
 -3.223943557594E-03 -1.320467887444E-04 -1.320467885044E-04
 -1.320467893951E-04 -3.223943592287E-03 -1.320467959271E-04
 -1.320467858686E-04 -1.320467946996E-04 -3.223943602065E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="7">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00087195                               "
     y3="   -0.00087195                               "
     z3="   -0.00087195                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35837195                               "
     y3="    1.35837195                               "
     z3="    1.35837195                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00172866                               "
     y3="    2.71915673                               "
     z3="    2.71915673                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36700703                               "
     y3="    4.07501005                               "
     z3="    4.07501005                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71915673                               "
     y3="    0.00172866                               "
     z3="    2.71915673                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07501005                               "
     y3="    1.36700703                               "
     z3="    4.07501005                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71915673                               "
     y3="    2.71915673                               "
     z3="    0.00172866                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07501005                               "
     y3="    4.07501005                               "
     z3="    1.36700703                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43492274                               "
     y3="    0.00757697                               "
     z3="    0.00757698                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78257726                               "
     y3="    1.34992303                               "
     z3="    1.34992302                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43083026                               "
     y3="    2.69738695                               "
     z3="    2.69738695                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82135731                               "
     y3="    4.02062033                               "
     z3="    4.02062033                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14284590                               "
     y3="    0.00468142                               "
     z3="    2.70980582                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50769418                               "
     y3="    1.35281858                               "
     z3="    4.07465410                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14284590                               "
     y3="    2.70980582                               "
     z3="    0.00468142                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50769418                               "
     y3="    4.07465410                               "
     z3="    1.35281858                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00757697                               "
     y3="    5.43492274                               "
     z3="    0.00757697                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34992303                               "
     y3="    6.78257726                               "
     z3="    1.34992303                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00468142                               "
     y3="    8.14284590                               "
     z3="    2.70980582                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35281858                               "
     y3="    9.50769418                               "
     z3="    4.07465410                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69738695                               "
     y3="    5.43083026                               "
     z3="    2.69738695                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02062033                               "
     y3="    6.82135731                               "
     z3="    4.02062033                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70980582                               "
     y3="    8.14284590                               "
     z3="    0.00468142                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07465410                               "
     y3="    9.50769418                               "
     z3="    1.35281858                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00757697                               "
     y3="    0.00757697                               "
     z3="    5.43492274                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34992303                               "
     y3="    1.34992303                               "
     z3="    6.78257726                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00468142                               "
     y3="    2.70980582                               "
     z3="    8.14284590                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35281858                               "
     y3="    4.07465410                               "
     z3="    9.50769418                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70980582                               "
     y3="    0.00468142                               "
     z3="    8.14284590                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07465410                               "
     y3="    1.35281858                               "
     z3="    9.50769418                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69738695                               "
     y3="    2.69738695                               "
     z3="    5.43083026                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02062033                               "
     y3="    4.02062033                               "
     z3="    6.82135731                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42905230                               "
     y3="    5.42905230                               "
     z3="    0.00560276                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78844770                               "
     y3="    6.78844770                               "
     z3="    1.35189724                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43930339                               "
     y3="    8.15037028                               "
     z3="    2.70427821                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77819661                               "
     y3="    9.51322179                               "
     z3="    4.06712972                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15037028                               "
     y3="    5.43930339                               "
     z3="    2.70427821                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51322179                               "
     y3="    6.77819661                               "
     z3="    4.06712972                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14248995                               "
     y3="    8.14248995                               "
     z3="   -0.00950703                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49834327                               "
     y3="    9.49834327                               "
     z3="    1.35577134                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42905230                               "
     y3="    0.00560276                               "
     z3="    5.42905230                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78844770                               "
     y3="    1.35189724                               "
     z3="    6.78844770                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43930339                               "
     y3="    2.70427821                               "
     z3="    8.15037028                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77819661                               "
     y3="    4.06712972                               "
     z3="    9.51322179                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14248995                               "
     y3="   -0.00950703                               "
     z3="    8.14248995                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49834327                               "
     y3="    1.35577134                               "
     z3="    9.49834327                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15037028                               "
     y3="    2.70427821                               "
     z3="    5.43930339                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51322179                               "
     y3="    4.06712972                               "
     z3="    6.77819661                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00560276                               "
     y3="    5.42905230                               "
     z3="    5.42905230                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35189724                               "
     y3="    6.78844770                               "
     z3="    6.78844770                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00950703                               "
     y3="    8.14248995                               "
     z3="    8.14248995                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35577134                               "
     y3="    9.49834327                               "
     z3="    9.49834327                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70427821                               "
     y3="    5.43930339                               "
     z3="    8.15037028                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06712972                               "
     y3="    6.77819661                               "
     z3="    9.51322179                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70427821                               "
     y3="    8.15037028                               "
     z3="    5.43930339                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06712972                               "
     y3="    9.51322179                               "
     z3="    6.77819661                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16648788                               "
     y3="    5.16648788                               "
     z3="    5.16648788                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05101212                               "
     y3="    7.05101212                               "
     z3="    7.05101212                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39614269                               "
     y3="    8.19687967                               "
     z3="    8.19687967                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78666974                               "
     y3="    9.52011305                               "
     z3="    9.52011305                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19687967                               "
     y3="    5.39614269                               "
     z3="    8.19687967                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52011305                               "
     y3="    6.78666974                               "
     z3="    9.52011305                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19687967                               "
     y3="    8.19687967                               "
     z3="    5.39614269                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52011305                               "
     y3="    9.52011305                               "
     z3="    6.78666974                               " />
    <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">53491
    </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">-6851.3208554                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0022878                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0463792                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3267384                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3613957                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0905427                                                                                          
     </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">-6851.3146835                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0036220                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1900335                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3232456                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3579029                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0668339                                                                                          
     </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">-6851.3279803                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0028547                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0031354                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3271296                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3617869                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0855321                                                                                          
     </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">-6851.3271319                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001079                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014025                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3271310                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3617883                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0855932                                                                                          
     </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">-6851.3271313                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000607                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0001414                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3271312                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3617885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0856292                                                                                          
     </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">-6851.327131                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.361788                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.355145                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.085629                                                                                           
     </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">
 -1.032626216707E-02 -1.032623833265E-02 -1.032625745205E-02
  1.032626234315E-02  1.032623811654E-02  1.032625747805E-02
 -7.393025219000E-04  8.442519247106E-04  8.442506815078E-04
  1.394068646116E-03 -6.730858503762E-03 -6.730875670459E-03
  8.442275178374E-04 -7.392923962079E-04  8.442303007084E-04
 -6.730849936997E-03  1.394065165742E-03 -6.730874116518E-03
  8.442592919203E-04  8.442352945223E-04 -7.392964972839E-04
 -6.730857671650E-03 -6.730867483010E-03  1.394074228720E-03
 -3.224194205534E-02  6.610606569567E-03  6.610599254963E-03
  3.224194353742E-02 -6.610608710590E-03 -6.610600382136E-03
 -3.810672022642E-03 -2.745731999508E-02 -2.745733157360E-02
 -1.320156099098E-02 -1.628157889277E-02 -1.628157725634E-02
  2.198832838639E-02 -4.906794405724E-03 -1.335477544926E-02
  1.335477589852E-02  4.906808118925E-03 -2.198831621504E-02
  2.198832261728E-02 -1.335475686554E-02 -4.906796315719E-03
  1.335475601257E-02 -2.198832143473E-02  4.906797826422E-03
  6.610616570275E-03 -3.224196127430E-02  6.610610098418E-03
 -6.610616706268E-03  3.224196138478E-02 -6.610611360197E-03
 -4.906812101013E-03  2.198832075838E-02 -1.335475226996E-02
  4.906818065646E-03  1.335476258539E-02 -2.198832072909E-02
 -2.745731842887E-02 -3.810672052675E-03 -2.745730698499E-02
 -1.628157459988E-02 -1.320158167288E-02 -1.628159908243E-02
 -1.335475656545E-02  2.198832317775E-02 -4.906798296404E-03
 -2.198832385093E-02  1.335475645981E-02  4.906796151443E-03
  6.610626993747E-03  6.610626172768E-03 -3.224196138683E-02
 -6.610626913353E-03 -6.610625951375E-03  3.224196093352E-02
 -4.906817262170E-03 -1.335476345724E-02  2.198832020287E-02
  4.906811718004E-03 -2.198832168611E-02  1.335475193290E-02
 -1.335477617288E-02 -4.906808049847E-03  2.198831542016E-02
 -2.198832965179E-02  4.906794540608E-03  1.335477486918E-02
 -2.745732805684E-02 -2.745731407869E-02 -3.810693521435E-03
 -1.628156274965E-02 -1.628158758854E-02 -1.320154291822E-02
 -5.177634028396E-03 -5.177603773467E-03  1.669994628458E-02
  5.177634192650E-03  5.177601493530E-03 -1.669994629262E-02
 -1.587491032932E-02  9.122552983995E-03 -5.731491169118E-03
  1.587490328743E-02  5.731485599736E-03 -9.122523449038E-03
  9.122550478178E-03 -1.587488933598E-02 -5.731522918734E-03
  5.731518601870E-03  1.587488734746E-02 -9.122538069235E-03
  6.730858854528E-03  6.730865142243E-03 -1.394075200781E-03
 -8.442594178314E-04 -8.442351294499E-04  7.392960806890E-04
 -5.177615093226E-03  1.669995775083E-02 -5.177621233924E-03
  5.177615123540E-03 -1.669995757383E-02  5.177620444410E-03
 -1.587490313064E-02 -5.731484740054E-03  9.122524218148E-03
  1.587490910557E-02 -9.122550867249E-03  5.731489791522E-03
  6.730849064858E-03 -1.394065329065E-03  6.730874572906E-03
 -8.442264542134E-04  7.392921015506E-04 -8.442305048411E-04
  9.122525683577E-03 -5.731493464360E-03 -1.587488909627E-02
  5.731543117968E-03 -9.122534292390E-03  1.587486977030E-02
  1.669992358087E-02 -5.177623970252E-03 -5.177606631447E-03
 -1.669992227820E-02  5.177623656494E-03  5.177604898028E-03
 -1.394071543069E-03  6.730859005260E-03  6.730876740510E-03
  7.393021343098E-04 -8.442520535743E-04 -8.442493797201E-04
 -5.731519161492E-03 -1.587488763634E-02  9.122539508990E-03
 -9.122549327955E-03  1.587488884873E-02  5.731524345298E-03
 -5.731543021708E-03  9.122538069587E-03 -1.587487141290E-02
 -9.122524713591E-03  5.731493507079E-03  1.587489007901E-02
  9.295470834353E-03  9.295474146759E-03  9.295500756538E-03
 -9.295470754987E-03 -9.295469946695E-03 -9.295500395383E-03
  1.320156254267E-02  1.628157713504E-02  1.628157570709E-02
  3.810673149486E-03  2.745732077344E-02  2.745733292124E-02
  1.628157342265E-02  1.320157755719E-02  1.628159809754E-02
  2.745731800729E-02  3.810674594591E-03  2.745730587118E-02
  1.628156089243E-02  1.628158626984E-02  1.320154298535E-02
  2.745732815734E-02  2.745731211890E-02  3.810693712733E-03
  1.445098642944E-09  1.242894470184E-09  1.806723511454E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.047573905960E-10 -1.329779830289E-09 -5.260320090749E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.322419613868E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.136796223730E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.322419613868E-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">
 -3.220234872107E-03 -1.316917416416E-04 -1.316917351448E-04
 -1.316917392034E-04 -3.220234916376E-03 -1.316917473185E-04
 -1.316917338386E-04 -1.316917487137E-04 -3.220234930522E-03

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00087195                               "
     y3="   -0.00087195                               "
     z3="   -0.00087195                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35837195                               "
     y3="    1.35837195                               "
     z3="    1.35837195                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00172866                               "
     y3="    2.71915673                               "
     z3="    2.71915673                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36700703                               "
     y3="    4.07501005                               "
     z3="    4.07501005                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71915673                               "
     y3="    0.00172866                               "
     z3="    2.71915673                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07501005                               "
     y3="    1.36700703                               "
     z3="    4.07501005                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71915673                               "
     y3="    2.71915673                               "
     z3="    0.00172866                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07501005                               "
     y3="    4.07501005                               "
     z3="    1.36700703                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43492274                               "
     y3="    0.00757697                               "
     z3="    0.00757698                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78257726                               "
     y3="    1.34992303                               "
     z3="    1.34992302                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43083026                               "
     y3="    2.69738695                               "
     z3="    2.69738695                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82135731                               "
     y3="    4.02062033                               "
     z3="    4.02062033                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14284590                               "
     y3="    0.00468142                               "
     z3="    2.70980582                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50769418                               "
     y3="    1.35281858                               "
     z3="    4.07465410                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14284590                               "
     y3="    2.70980582                               "
     z3="    0.00468142                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50769418                               "
     y3="    4.07465410                               "
     z3="    1.35281858                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00757697                               "
     y3="    5.43492274                               "
     z3="    0.00757697                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34992303                               "
     y3="    6.78257726                               "
     z3="    1.34992303                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00468142                               "
     y3="    8.14284590                               "
     z3="    2.70980582                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35281858                               "
     y3="    9.50769418                               "
     z3="    4.07465410                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69738695                               "
     y3="    5.43083026                               "
     z3="    2.69738695                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02062033                               "
     y3="    6.82135731                               "
     z3="    4.02062033                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70980582                               "
     y3="    8.14284590                               "
     z3="    0.00468142                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07465410                               "
     y3="    9.50769418                               "
     z3="    1.35281858                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00757697                               "
     y3="    0.00757697                               "
     z3="    5.43492274                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34992303                               "
     y3="    1.34992303                               "
     z3="    6.78257726                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00468142                               "
     y3="    2.70980582                               "
     z3="    8.14284590                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35281858                               "
     y3="    4.07465410                               "
     z3="    9.50769418                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70980582                               "
     y3="    0.00468142                               "
     z3="    8.14284590                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07465410                               "
     y3="    1.35281858                               "
     z3="    9.50769418                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69738695                               "
     y3="    2.69738695                               "
     z3="    5.43083026                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02062033                               "
     y3="    4.02062033                               "
     z3="    6.82135731                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42905230                               "
     y3="    5.42905230                               "
     z3="    0.00560276                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78844770                               "
     y3="    6.78844770                               "
     z3="    1.35189724                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43930339                               "
     y3="    8.15037028                               "
     z3="    2.70427821                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77819661                               "
     y3="    9.51322179                               "
     z3="    4.06712972                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15037028                               "
     y3="    5.43930339                               "
     z3="    2.70427821                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51322179                               "
     y3="    6.77819661                               "
     z3="    4.06712972                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14248995                               "
     y3="    8.14248995                               "
     z3="   -0.00950703                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49834327                               "
     y3="    9.49834327                               "
     z3="    1.35577134                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42905230                               "
     y3="    0.00560276                               "
     z3="    5.42905230                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78844770                               "
     y3="    1.35189724                               "
     z3="    6.78844770                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43930339                               "
     y3="    2.70427821                               "
     z3="    8.15037028                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77819661                               "
     y3="    4.06712972                               "
     z3="    9.51322179                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14248995                               "
     y3="   -0.00950703                               "
     z3="    8.14248995                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49834327                               "
     y3="    1.35577134                               "
     z3="    9.49834327                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15037028                               "
     y3="    2.70427821                               "
     z3="    5.43930339                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51322179                               "
     y3="    4.06712972                               "
     z3="    6.77819661                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00560276                               "
     y3="    5.42905230                               "
     z3="    5.42905230                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35189724                               "
     y3="    6.78844770                               "
     z3="    6.78844770                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00950703                               "
     y3="    8.14248995                               "
     z3="    8.14248995                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35577134                               "
     y3="    9.49834327                               "
     z3="    9.49834327                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70427821                               "
     y3="    5.43930339                               "
     z3="    8.15037028                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06712972                               "
     y3="    6.77819661                               "
     z3="    9.51322179                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70427821                               "
     y3="    8.15037028                               "
     z3="    5.43930339                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06712972                               "
     y3="    9.51322179                               "
     z3="    6.77819661                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16648788                               "
     y3="    5.16648788                               "
     z3="    5.16648788                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05101212                               "
     y3="    7.05101212                               "
     z3="    7.05101212                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39614269                               "
     y3="    8.19687967                               "
     z3="    8.19687967                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78666974                               "
     y3="    9.52011305                               "
     z3="    9.52011305                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19687967                               "
     y3="    5.39614269                               "
     z3="    8.19687967                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52011305                               "
     y3="    6.78666974                               "
     z3="    9.52011305                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19687967                               "
     y3="    8.19687967                               "
     z3="    5.39614269                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52011305                               "
     y3="    9.52011305                               "
     z3="    6.78666974                               " />
    <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>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.08563                                                                                            
    </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="150" dataType="xsd:double">
 -1.624791776734E+01 -1.531592401323E+01 -1.525469032795E+01 -1.525469032078E+01
 -1.524168467386E+01 -1.524168466973E+01 -1.523568369890E+01 -1.434493519286E+01
 -1.434384448149E+01 -1.428071723464E+01 -1.428071723027E+01 -1.427520361436E+01
 -1.427520360918E+01 -1.426817213957E+01 -1.426742177554E+01 -1.426742176370E+01
 -1.423721132020E+01 -1.423721131337E+01 -1.420574117660E+01 -1.394257462501E+01
 -1.392793881421E+01 -1.392793881131E+01 -1.391394722038E+01 -1.220537612140E+01
 -1.217293586586E+01 -1.214686898349E+01 -1.214686897886E+01 -1.209543268871E+01
 -1.209543268525E+01 -1.197396872148E+01 -1.197396871690E+01 -1.197194715472E+01
 -1.195722305499E+01 -1.195221131214E+01 -1.195166954102E+01 -1.195166953840E+01
 -1.193070305383E+01 -1.193070304670E+01 -1.192740349918E+01 -1.191325872445E+01
 -1.191325872050E+01 -1.135948404937E+01 -1.134060433819E+01 -1.126572422254E+01
 -1.126572421847E+01 -9.826229332799E+00 -9.777870097268E+00 -9.742660762566E+00
 -9.742660754940E+00 -9.727244311610E+00 -9.727244307422E+00 -9.712753849541E+00
 -9.690539175131E+00 -9.690539166695E+00 -9.690134553538E+00 -9.688077205866E+00
 -9.688077203036E+00 -8.696872686832E+00 -8.171223179550E+00 -8.171223176437E+00
 -8.158701846268E+00 -8.158701843504E+00 -8.122829297575E+00 -8.109082981268E+00
 -8.103422263066E+00 -8.100984594157E+00 -8.100984589397E+00 -8.037325546095E+00
 -8.035832865790E+00 -8.035832863301E+00 -8.035566260855E+00 -8.030704437637E+00
 -8.030704436198E+00 -8.023092453880E+00 -8.023013835042E+00 -8.023013830036E+00
 -8.017823288024E+00 -8.016613848440E+00 -8.016613846085E+00 -7.819303533668E+00
 -7.819303532971E+00 -7.764014656967E+00 -7.764014654297E+00 -7.759015653398E+00
 -7.705751429198E+00 -7.692260815702E+00 -7.692260810637E+00 -7.184632349864E+00
 -7.124425677915E+00 -7.124425663564E+00 -7.089009215986E+00 -7.078473178398E+00
 -7.078473164573E+00 -6.198806182487E+00 -6.133782121271E+00 -6.133782113420E+00
 -6.133611371399E+00 -6.133611359844E+00 -6.108662593530E+00 -6.089959151937E+00
 -6.076280552328E+00 -6.051487868496E+00 -6.051487857266E+00 -6.032856535213E+00
 -6.032856527266E+00 -5.667562571757E+00 -5.588644435521E+00 -5.588644430585E+00
 -5.585468484605E+00 -5.585468471766E+00 -5.552707529008E+00 -5.535920628075E+00
 -5.529308617415E+00 -5.501931316685E+00 -5.501931307896E+00 -5.452311345134E+00
 -5.452311330814E+00 -5.431346129784E+00 -5.431346111683E+00 -5.425551792556E+00
 -5.389337017796E+00 -5.389337001172E+00 -5.378616427797E+00 -5.355975864712E+00
 -5.355975859669E+00 -3.976680046853E+00 -3.965622825599E+00 -3.965622819540E+00
 -3.085629205724E+00 -2.151094675776E+00 -2.118484129158E+00 -2.118484108657E+00
 -2.062004488299E+00 -2.062004477674E+00 -2.059874739100E+00 -2.045754912543E+00
 -1.885605284577E+00 -1.885605281891E+00 -1.679788848459E+00 -1.632694326592E+00
 -1.441836332369E+00 -1.441836323130E+00 -1.342465940303E+00 -1.342465926088E+00
 -1.093929906858E+00 -9.823882015115E-01 -9.767179478874E-01 -9.767179451469E-01
 -7.647809798941E-01 -5.660555012786E-01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.355145                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">12205.375277                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">3675.807661                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2573.399571                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">951.647649                                                                                          
    </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">213.834426                                                                                          
    </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">5.346374                                                                                            
    </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">-2065.987536                                                                                        
    </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">-6851.327131                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.327131                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.361788                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.3551453                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2573.3995715                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">405.6112309                                                                                         
    </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">-2065.9875365                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3075.3793239                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4688.9710732                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3271312                                                                                       
    </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">
 -4.381387162291E-02 -1.791771498427E-03 -1.791771410033E-03
 -1.791771465253E-03 -4.381387222523E-02 -1.791771575666E-03
 -1.791771392262E-03 -1.791771594649E-03 -4.381387241769E-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">70.1983208710                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">68.7900236452                                                                                       
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T13-53-09" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
