<?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="2023-01-19T13-48-38" />
  <metadata name="siesta:run_UUID"
   content="699116f0-9808-11ed-4fca-79f67dbbf48e" />
  <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
   </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">CG
   </scalar>
  </parameter>
  <parameter name="MD.UseSaveCG">
   <scalar dataType="xsd:boolean">false
   </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">0.188972687777                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.188972687777                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxForceTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr">0.155573950765E-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">
 -3.851923898844E-02 -3.851924123680E-02 -3.851924280269E-02
  3.851923898872E-02  3.851924123607E-02  3.851924280243E-02
  3.530615866764E-02 -2.098950465381E-02 -2.098950602188E-02
  7.942069748735E-02 -1.478539245374E-02 -1.478539576176E-02
 -2.098950338987E-02  3.530615802507E-02 -2.098950630723E-02
 -1.478539019413E-02  7.942069682302E-02 -1.478539665935E-02
 -2.098950405302E-02 -2.098950560612E-02  3.530615757365E-02
 -1.478539099054E-02 -1.478539415302E-02  7.942069586213E-02
  1.705621627048E-02  6.300148871881E-02  6.300149241610E-02
 -1.705621627163E-02 -6.300148871673E-02 -6.300149241513E-02
 -1.583103199833E-01  1.374753386971E-01  1.374753419454E-01
 -3.262513671426E-04  4.662792437327E-02  4.662792778234E-02
  1.371743701864E-02 -9.612153948717E-03 -4.053243676993E-02
  4.053243672809E-02  9.612156094687E-03 -1.371743921719E-02
  1.371743879755E-02 -4.053243755982E-02 -9.612153235714E-03
  4.053243768469E-02 -1.371743967125E-02  9.612154152332E-03
  6.300148719834E-02  1.705621044971E-02  6.300149492309E-02
 -6.300148719671E-02 -1.705621044871E-02 -6.300149492221E-02
 -9.612155692494E-03  1.371743634718E-02 -4.053243601638E-02
  9.612156926380E-03  4.053243585106E-02 -1.371743767079E-02
  1.374753372490E-01 -1.583103265245E-01  1.374753436125E-01
  4.662792623495E-02 -3.262452682994E-04  4.662793286964E-02
 -4.053243768524E-02  1.371743967356E-02 -9.612154155243E-03
 -1.371743879713E-02  4.053243755933E-02  9.612153235053E-03
  6.300148984618E-02  6.300149387368E-02  1.705620509034E-02
 -6.300148984409E-02 -6.300149387380E-02 -1.705620508968E-02
 -9.612156927903E-03 -4.053243585161E-02  1.371743767396E-02
  9.612155692702E-03 -1.371743634763E-02  4.053243601427E-02
 -4.053243672909E-02 -9.612156094601E-03  1.371743922074E-02
 -1.371743701873E-02  9.612153946453E-03  4.053243676657E-02
  1.374753385291E-01  1.374753416362E-01 -1.583103335916E-01
  4.662793539676E-02  4.662793867156E-02 -3.262413704145E-04
  5.574215024877E-02  5.574215191395E-02 -3.700973605721E-02
 -5.574215024892E-02 -5.574215191488E-02  3.700973605483E-02
  9.160406679302E-02 -1.928696598831E-02 -4.032235282698E-02
 -9.160406640456E-02  4.032235366028E-02  1.928696364777E-02
 -1.928696983196E-02  9.160406515675E-02 -4.032235198108E-02
  4.032235300177E-02 -9.160406439409E-02  1.928696474390E-02
  1.478539099212E-02  1.478539415257E-02 -7.942069586235E-02
  2.098950405408E-02  2.098950560848E-02 -3.530615757509E-02
  5.574215132060E-02 -3.700973292088E-02  5.574215417434E-02
 -5.574215132175E-02  3.700973292013E-02 -5.574215417400E-02
  9.160406640466E-02 -4.032235365941E-02 -1.928696364314E-02
 -9.160406679294E-02  1.928696598858E-02  4.032235282475E-02
  1.478539019523E-02 -7.942069682454E-02  1.478539666115E-02
  2.098950339045E-02 -3.530615802646E-02  2.098950630819E-02
 -1.928697145462E-02 -4.032235146109E-02  9.160406234820E-02
  4.032235166494E-02  1.928696871120E-02 -9.160406197371E-02
 -3.700972937642E-02  5.574215415166E-02  5.574215534091E-02
  3.700972937819E-02 -5.574215415195E-02 -5.574215534051E-02
 -7.942069748663E-02  1.478539245450E-02  1.478539576401E-02
 -3.530615866845E-02  2.098950465300E-02  2.098950602188E-02
 -4.032235300145E-02  9.160406439315E-02 -1.928696474001E-02
  1.928696983254E-02 -9.160406515742E-02  4.032235197829E-02
 -4.032235166673E-02 -1.928696870904E-02  9.160406197226E-02
  1.928697145661E-02  4.032235146052E-02 -9.160406234766E-02
 -9.575345757061E+00 -9.575345770236E+00 -9.575345769079E+00
  9.575345757051E+00  9.575345770226E+00  9.575345769071E+00
  3.262513685684E-04 -4.662792437164E-02 -4.662792777711E-02
  1.583103199810E-01 -1.374753386967E-01 -1.374753419463E-01
 -4.662792623588E-02  3.262452697570E-04 -4.662793286370E-02
 -1.374753372501E-01  1.583103265232E-01 -1.374753436133E-01
 -4.662793539579E-02 -4.662793867081E-02  3.262413710845E-04
 -1.374753385306E-01 -1.374753416355E-01  1.583103335901E-01
  8.660418204943E-12  8.348829317904E-12  1.862129406511E-14

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  5.850431479091E-13  7.969690850358E-13  4.972153126796E-12

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">9.57534577024                                                                                       
     </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">9.57534577024                                                                                       
     </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">
 -3.568062948365E-03 -7.083556888902E-04 -7.083556911305E-04
 -7.083556886399E-04 -3.568062991109E-03 -7.083556922023E-04
 -7.083556899278E-04 -7.083556912387E-04 -3.568063016712E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00016412                               "
     y3="   -0.00016412                               "
     z3="   -0.00016412                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35766412                               "
     y3="    1.35766412                               "
     z3="    1.35766412                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00015043                               "
     y3="    2.71491057                               "
     z3="    2.71491057                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35783840                               "
     y3="    4.07243700                               "
     z3="    4.07243700                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71491057                               "
     y3="    0.00015043                               "
     z3="    2.71491057                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07243700                               "
     y3="    1.35783840                               "
     z3="    4.07243700                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71491057                               "
     y3="    2.71491057                               "
     z3="    0.00015043                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07243700                               "
     y3="    4.07243700                               "
     z3="    1.35783840                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43007267                               "
     y3="    0.00026844                               "
     z3="    0.00026844                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78742733                               "
     y3="    1.35723156                               "
     z3="    1.35723156                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42932547                               "
     y3="    2.71558575                               "
     z3="    2.71558575                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78749861                               "
     y3="    4.07269867                               "
     z3="    4.07269867                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14505845                               "
     y3="   -0.00004096                               "
     z3="    2.71482730                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50267270                               "
     y3="    1.35754096                               "
     z3="    4.07244155                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14505845                               "
     y3="    2.71482730                               "
     z3="   -0.00004096                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50267270                               "
     y3="    4.07244155                               "
     z3="    1.35754096                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00026844                               "
     y3="    5.43007267                               "
     z3="    0.00026844                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35723156                               "
     y3="    6.78742733                               "
     z3="    1.35723156                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00004096                               "
     y3="    8.14505845                               "
     z3="    2.71482730                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35754096                               "
     y3="    9.50267270                               "
     z3="    4.07244155                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71558575                               "
     y3="    5.42932547                               "
     z3="    2.71558575                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07269867                               "
     y3="    6.78749861                               "
     z3="    4.07269867                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71482730                               "
     y3="    8.14505845                               "
     z3="   -0.00004096                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07244155                               "
     y3="    9.50267270                               "
     z3="    1.35754096                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00026844                               "
     y3="    0.00026844                               "
     z3="    5.43007267                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35723156                               "
     y3="    1.35723156                               "
     z3="    6.78742733                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00004096                               "
     y3="    2.71482730                               "
     z3="    8.14505845                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35754096                               "
     y3="    4.07244155                               "
     z3="    9.50267270                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71482730                               "
     y3="   -0.00004096                               "
     z3="    8.14505845                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07244155                               "
     y3="    1.35754096                               "
     z3="    9.50267270                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71558575                               "
     y3="    2.71558575                               "
     z3="    5.42932547                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07269867                               "
     y3="    4.07269867                               "
     z3="    6.78749861                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43023751                               "
     y3="    5.43023751                               "
     z3="   -0.00015769                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78726249                               "
     y3="    6.78726249                               "
     z3="    1.35765769                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43039031                               "
     y3="    8.14491782                               "
     z3="    2.71482819                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78710969                               "
     y3="    9.50267181                               "
     z3="    4.07258218                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14491782                               "
     y3="    5.43039031                               "
     z3="    2.71482819                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50267181                               "
     y3="    6.78710969                               "
     z3="    4.07258218                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14506300                               "
     y3="    8.14506300                               "
     z3="   -0.00033840                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50258943                               "
     y3="    9.50258943                               "
     z3="    1.35734957                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43023751                               "
     y3="   -0.00015769                               "
     z3="    5.43023751                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78726249                               "
     y3="    1.35765769                               "
     z3="    6.78726249                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43039031                               "
     y3="    2.71482819                               "
     z3="    8.14491782                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78710969                               "
     y3="    4.07258218                               "
     z3="    9.50267181                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14506300                               "
     y3="   -0.00033840                               "
     z3="    8.14506300                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50258943                               "
     y3="    1.35734957                               "
     z3="    9.50258943                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14491782                               "
     y3="    2.71482819                               "
     z3="    5.43039031                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50267181                               "
     y3="    4.07258218                               "
     z3="    6.78710969                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00015769                               "
     y3="    5.43023751                               "
     z3="    5.43023751                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35765769                               "
     y3="    6.78726249                               "
     z3="    6.78726249                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00033840                               "
     y3="    8.14506300                               "
     z3="    8.14506300                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35734957                               "
     y3="    9.50258943                               "
     z3="    9.50258943                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71482819                               "
     y3="    5.43039031                               "
     z3="    8.14491782                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07258218                               "
     y3="    6.78710969                               "
     z3="    9.50267181                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71482819                               "
     y3="    8.14491782                               "
     z3="    5.43039031                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07258218                               "
     y3="    9.50267181                               "
     z3="    6.78710969                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.38920142                               "
     y3="    5.38920142                               "
     z3="    5.38920142                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.82829858                               "
     y3="    6.82829858                               "
     z3="    6.82829858                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000139                               "
     y3="    8.14480133                               "
     z3="    8.14480133                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78817453                               "
     y3="    9.50191425                               "
     z3="    9.50191425                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14480133                               "
     y3="    5.43000139                               "
     z3="    8.14480133                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50191425                               "
     y3="    6.78817453                               "
     z3="    9.50191425                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14480133                               "
     y3="    8.14480133                               "
     z3="    5.43000139                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50191425                               "
     y3="    9.50191425                               "
     z3="    6.78817453                               " />
    <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="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6845.8571074                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3086852                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.1857581                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6846.8229570                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6846.8580675                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3157231                                                                                          
     </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">-6816.9142179                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4742326                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12.8950464                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6837.9611756                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6838.0006397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7359363                                                                                          
     </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">-6849.7364195                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3267845                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1333824                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5329251                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5675827                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5389735                                                                                          
     </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">-6847.5359345                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0064943                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0928152                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5352709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5699286                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5257319                                                                                          
     </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">-6847.5357636                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0075524                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0230733                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5355447                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5702025                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5262091                                                                                          
     </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">-6847.5355959                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0021175                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0088566                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5355717                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5702294                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5261128                                                                                          
     </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">-6847.5355825                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012254                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005592                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5355775                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5702353                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5260362                                                                                          
     </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">-6847.5355780                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000782                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007840                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5355778                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5702355                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5259331                                                                                          
     </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">-6847.535578                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.570236                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2388.092250                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.525933                                                                                           
     </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">
 -1.680878933638E-02 -1.680878901590E-02 -1.680878846526E-02
  1.680878931944E-02  1.680878899671E-02  1.680878846859E-02
  1.786030288172E-02 -1.013924023583E-02 -1.013924071517E-02
  6.119813267050E-02  2.782122738551E-04  2.782102958336E-04
 -1.013923808416E-02  1.786030401093E-02 -1.013923879765E-02
  2.782122836693E-04  6.119813072141E-02  2.782094022146E-04
 -1.013924072230E-02 -1.013924110504E-02  1.786030433825E-02
  2.782107308209E-04  2.782110502694E-04  6.119813104454E-02
  5.163381930649E-02  4.719166974862E-02  4.719166931412E-02
 -5.163381921258E-02 -4.719166983407E-02 -4.719166937622E-02
 -6.916592498586E-02  1.008123663761E-01  1.008123676959E-01
  6.650221325091E-02 -1.029405723572E-01 -1.029405726924E-01
  1.040928175198E-02 -5.551608044911E-03 -3.419085722549E-02
  3.419085676264E-02  5.551608924172E-03 -1.040928279267E-02
  1.040928318769E-02 -3.419085723560E-02 -5.551606869634E-03
  3.419085682314E-02 -1.040928339111E-02  5.551608108421E-03
  4.719166874444E-02  5.163381624462E-02  4.719167091975E-02
 -4.719166872847E-02 -5.163381626803E-02 -4.719167088021E-02
 -5.551609081498E-03  1.040928149160E-02 -3.419085629525E-02
  5.551608543445E-03  3.419085606872E-02 -1.040928280477E-02
  1.008123669442E-01 -6.916593027703E-02  1.008123696841E-01
 -1.029405701521E-01  6.650221731360E-02 -1.029405719262E-01
 -3.419085682549E-02  1.040928338655E-02 -5.551608109681E-03
 -1.040928316718E-02  3.419085725167E-02  5.551606842628E-03
  4.719167017251E-02  4.719167249467E-02  5.163381557013E-02
 -4.719167019483E-02 -4.719167249423E-02 -5.163381560249E-02
 -5.551608572729E-03 -3.419085606361E-02  1.040928278984E-02
  5.551609094339E-03 -1.040928150422E-02  3.419085626432E-02
 -3.419085689623E-02 -5.551608856054E-03  1.040928285844E-02
 -1.040928156044E-02  5.551607959790E-03  3.419085730013E-02
  1.008123646891E-01  1.008123672239E-01 -6.916593334223E-02
 -1.029405640648E-01 -1.029405651029E-01  6.650221612688E-02
  3.481866119631E-02  3.481866114630E-02 -2.830171673102E-02
 -3.481866120359E-02 -3.481866115012E-02  2.830171672646E-02
  8.063520771248E-02 -1.419055505694E-02 -2.580243416093E-02
 -8.063521010919E-02  2.580243550024E-02  1.419055325935E-02
 -1.419055712625E-02  8.063520656444E-02 -2.580243451329E-02
  2.580243467274E-02 -8.063520740168E-02  1.419055414393E-02
 -2.782108344759E-04 -2.782110421990E-04 -6.119813102904E-02
  1.013924086931E-02  1.013924157783E-02 -1.786030364336E-02
  3.481866307808E-02 -2.830171484853E-02  3.481866406048E-02
 -3.481866306206E-02  2.830171487338E-02 -3.481866408218E-02
  8.063521024749E-02 -2.580243553782E-02 -1.419055336492E-02
 -8.063520771891E-02  1.419055506374E-02  2.580243416368E-02
 -2.782122834568E-04 -6.119813072231E-02 -2.782094088878E-04
  1.013923809075E-02 -1.786030401177E-02  1.013923880938E-02
 -1.419055729262E-02 -2.580243479326E-02  8.063520585719E-02
  2.580243349164E-02  1.419055698494E-02 -8.063520664971E-02
 -2.830171259245E-02  3.481866625779E-02  3.481866501443E-02
  2.830171258651E-02 -3.481866626979E-02 -3.481866500977E-02
 -6.119813266917E-02 -2.782122703918E-04 -2.782103039904E-04
 -1.786030290026E-02  1.013924022437E-02  1.013924071612E-02
 -2.580243468199E-02  8.063520743833E-02 -1.419055412733E-02
  1.419055713062E-02 -8.063520657974E-02  2.580243451083E-02
 -2.580243349564E-02 -1.419055698292E-02  8.063520664851E-02
  1.419055733351E-02  2.580243480382E-02 -8.063520585025E-02
 -6.927471335684E+00 -6.927471342460E+00 -6.927471326620E+00
  6.927471335668E+00  6.927471342451E+00  6.927471326602E+00
 -6.650221324985E-02  1.029405723577E-01  1.029405727029E-01
  6.916592499411E-02 -1.008123663950E-01 -1.008123676568E-01
  1.029405701511E-01 -6.650221731118E-02  1.029405719725E-01
 -1.008123669164E-01  6.916593028023E-02 -1.008123696973E-01
  1.029405641225E-01  1.029405651029E-01 -6.650221618721E-02
 -1.008123646882E-01 -1.008123672296E-01  6.916593333662E-02
  7.066658442479E-12  3.349145667127E-12  9.858637150418E-13

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.150944692126E-10  3.184340412861E-10  6.184847006274E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">6.92747134246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.21620896995                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">6.92747134246                                                                                       
     </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">
 -3.448283638237E-03 -5.455389922688E-04 -5.455389933490E-04
 -5.455389920863E-04 -3.448283675839E-03 -5.455389941512E-04
 -5.455389922317E-04 -5.455389929305E-04 -3.448283694550E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="3">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00042672                               "
     y3="   -0.00042672                               "
     z3="   -0.00042672                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35792672                               "
     y3="    1.35792672                               "
     z3="    1.35792672                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00039112                               "
     y3="    2.71476748                               "
     z3="    2.71476748                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35837983                               "
     y3="    4.07233621                               "
     z3="    4.07233621                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71476748                               "
     y3="    0.00039112                               "
     z3="    2.71476748                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07233621                               "
     y3="    1.35837983                               "
     z3="    4.07233621                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71476748                               "
     y3="    2.71476748                               "
     z3="    0.00039112                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07233621                               "
     y3="    4.07233621                               "
     z3="    1.35837983                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43018895                               "
     y3="    0.00069793                               "
     z3="    0.00069793                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78731105                               "
     y3="    1.35680207                               "
     z3="    1.35680207                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42824623                               "
     y3="    2.71652296                               "
     z3="    2.71652296                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78749639                               "
     y3="    4.07301655                               "
     z3="    4.07301655                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14515196                               "
     y3="   -0.00010648                               "
     z3="    2.71455098                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50294902                               "
     y3="    1.35760648                               "
     z3="    4.07234804                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14515196                               "
     y3="    2.71455098                               "
     z3="   -0.00010648                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50294902                               "
     y3="    4.07234804                               "
     z3="    1.35760648                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00069793                               "
     y3="    5.43018895                               "
     z3="    0.00069793                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35680207                               "
     y3="    6.78731105                               "
     z3="    1.35680207                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00010648                               "
     y3="    8.14515196                               "
     z3="    2.71455098                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35760648                               "
     y3="    9.50294902                               "
     z3="    4.07234804                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71652296                               "
     y3="    5.42824623                               "
     z3="    2.71652296                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07301655                               "
     y3="    6.78749639                               "
     z3="    4.07301655                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71455098                               "
     y3="    8.14515196                               "
     z3="   -0.00010648                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07234804                               "
     y3="    9.50294902                               "
     z3="    1.35760648                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00069793                               "
     y3="    0.00069793                               "
     z3="    5.43018895                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35680207                               "
     y3="    1.35680207                               "
     z3="    6.78731105                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00010648                               "
     y3="    2.71455098                               "
     z3="    8.14515196                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35760648                               "
     y3="    4.07234804                               "
     z3="    9.50294902                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71455098                               "
     y3="   -0.00010648                               "
     z3="    8.14515196                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07234804                               "
     y3="    1.35760648                               "
     z3="    9.50294902                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71652296                               "
     y3="    2.71652296                               "
     z3="    5.42824623                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07301655                               "
     y3="    4.07301655                               "
     z3="    6.78749639                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43061752                               "
     y3="    5.43061752                               "
     z3="   -0.00041000                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78688248                               "
     y3="    6.78688248                               "
     z3="    1.35791000                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43101480                               "
     y3="    8.14478634                               "
     z3="    2.71455331                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78648520                               "
     y3="    9.50294669                               "
     z3="    4.07271366                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14478634                               "
     y3="    5.43101480                               "
     z3="    2.71455331                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50294669                               "
     y3="    6.78648520                               "
     z3="    4.07271366                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14516379                               "
     y3="    8.14516379                               "
     z3="   -0.00087983                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50273252                               "
     y3="    9.50273252                               "
     z3="    1.35710888                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43061752                               "
     y3="   -0.00041000                               "
     z3="    5.43061752                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78688248                               "
     y3="    1.35791000                               "
     z3="    6.78688248                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43101480                               "
     y3="    2.71455331                               "
     z3="    8.14478634                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78648520                               "
     y3="    4.07271366                               "
     z3="    9.50294669                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14516379                               "
     y3="   -0.00087983                               "
     z3="    8.14516379                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50273252                               "
     y3="    1.35710888                               "
     z3="    9.50273252                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14478634                               "
     y3="    2.71455331                               "
     z3="    5.43101480                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50294669                               "
     y3="    4.07271366                               "
     z3="    6.78648520                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00041000                               "
     y3="    5.43061752                               "
     z3="    5.43061752                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35791000                               "
     y3="    6.78688248                               "
     z3="    6.78688248                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00087983                               "
     y3="    8.14516379                               "
     z3="    8.14516379                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35710888                               "
     y3="    9.50273252                               "
     z3="    9.50273252                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71455331                               "
     y3="    5.43101480                               "
     z3="    8.14478634                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07271366                               "
     y3="    6.78648520                               "
     z3="    9.50294669                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71455331                               "
     y3="    8.14478634                               "
     z3="    5.43101480                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07271366                               "
     y3="    9.50294669                               "
     z3="    6.78648520                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.32392368                               "
     y3="    5.32392368                               "
     z3="    5.32392368                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.89357632                               "
     y3="    6.89357632                               "
     z3="    6.89357632                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000361                               "
     y3="    8.14448345                               "
     z3="    8.14448345                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78925377                               "
     y3="    9.50097704                               "
     z3="    9.50097704                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14448345                               "
     y3="    5.43000361                               "
     z3="    8.14448345                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50097704                               "
     y3="    6.78925377                               "
     z3="    9.50097704                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14448345                               "
     y3="    8.14448345                               "
     z3="    5.43000361                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50097704                               "
     y3="    9.50097704                               "
     z3="    6.78925377                               " />
    <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="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6847.5339012                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3256434                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.7005973                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6848.6784909                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6848.7131492                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4834850                                                                                          
     </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">-6789.2517571                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.5413284                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">17.7072390                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4192526                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6830.4828001                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8201428                                                                                          
     </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">-6852.5411638                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4673611                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7218893                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6020357                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6366930                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7405711                                                                                          
     </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">-6849.6216467                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0155248                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1078957                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6166656                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6513229                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7907111                                                                                          
     </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">-6849.6171642                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0051817                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0305760                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6169484                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6516057                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7953672                                                                                          
     </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">-6849.6170610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0026754                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0110710                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6170093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6516666                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7955116                                                                                          
     </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">-6849.6170286                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011648                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0027452                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6170196                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6516769                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7954598                                                                                          
     </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">-6849.6170218                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003946                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004234                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6170208                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.6516781                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7954124                                                                                          
     </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">-6849.617021                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.651678                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2386.663999                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.795412                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  6.246550740353E-03  6.246549128232E-03  6.246548991833E-03
 -6.246550739282E-03 -6.246549128296E-03 -6.246548992150E-03
  4.425338244106E-03  2.591780266613E-03  2.591780516615E-03
  3.806703047273E-02  1.529520335034E-02  1.529520513958E-02
  2.591780391579E-03  4.425338224110E-03  2.591778694484E-03
  1.529520433125E-02  3.806702970355E-02  1.529520419194E-02
  2.591783765040E-03  2.591774508551E-03  4.425344619462E-03
  1.529520634584E-02  1.529520749157E-02  3.806702860516E-02
  9.706945777570E-02  2.274155478016E-02  2.274155493702E-02
 -9.706945777672E-02 -2.274155477753E-02 -2.274155493612E-02
  4.512228396739E-02  3.685646334011E-02  3.685646403461E-02
  2.325858066014E-01 -3.385918530010E-01 -3.385918568017E-01
  9.099509613245E-03 -3.413423176516E-05 -2.621191218690E-02
  2.621191109973E-02  3.413276617629E-05 -9.099513747414E-03
  9.099510957943E-03 -2.621191109746E-02 -3.413349945768E-05
  2.621191301156E-02 -9.099512253938E-03  3.413243221061E-05
  2.274155637294E-02  9.706946542295E-02  2.274155639250E-02
 -2.274155637044E-02 -9.706946542156E-02 -2.274155639230E-02
 -3.412507731483E-05  9.099491915533E-03 -2.621190236295E-02
  3.413392935337E-05  2.621191282604E-02 -9.099511251006E-03
  3.685646622434E-02  4.512228611839E-02  3.685646615244E-02
 -3.385918520609E-01  2.325858074094E-01 -3.385918578060E-01
 -2.621191301145E-02  9.099512255030E-03 -3.413243514030E-05
 -9.099510958339E-03  2.621191109700E-02  3.413349848076E-05
  2.274155789299E-02  2.274155729600E-02  9.706946392717E-02
 -2.274155789103E-02 -2.274155729502E-02 -9.706946392592E-02
 -3.413393145161E-05 -2.621191282658E-02  9.099511253032E-03
  3.412507752398E-05 -9.099491916641E-03  2.621190236199E-02
 -2.621191110023E-02 -3.413276743827E-05  9.099513750264E-03
 -9.099509614172E-03  3.413423069700E-05  2.621191218439E-02
  3.685646588455E-02  3.685646914444E-02  4.512228622283E-02
 -3.385918519827E-01 -3.385918528056E-01  2.325858047970E-01
  7.947766786793E-03  7.947764364020E-03 -8.776763790979E-03
 -7.947766787379E-03 -7.947764365746E-03  8.776763788242E-03
  6.856998776553E-02 -1.575820025294E-02 -3.226879750886E-03
 -6.856998908692E-02  3.226879887221E-03  1.575819995570E-02
 -1.575819749522E-02  6.856999140443E-02 -3.226880867216E-03
  3.226879226364E-03 -6.856999300331E-02  1.575820068865E-02
 -1.529520634448E-02 -1.529520749108E-02 -3.806702860595E-02
 -2.591783763903E-03 -2.591774507251E-03 -4.425344621414E-03
  7.947766369634E-03 -8.776766308451E-03  7.947764885012E-03
 -7.947766371097E-03  8.776766308297E-03 -7.947764884081E-03
  6.856998908687E-02 -3.226879886729E-03 -1.575819995196E-02
 -6.856998776517E-02  1.575820025279E-02  3.226879750603E-03
 -1.529520433075E-02 -3.806702970415E-02 -1.529520419004E-02
 -2.591780390847E-03 -4.425338225188E-03 -2.591778694388E-03
 -1.575819624577E-02 -3.226880514565E-03  6.856999425551E-02
  3.226879727087E-03  1.575819775901E-02 -6.856999505114E-02
 -8.776771172071E-03  7.947767987061E-03  7.947766313603E-03
  8.776771174579E-03 -7.947767987506E-03 -7.947766312750E-03
 -3.806703047234E-02 -1.529520335017E-02 -1.529520513837E-02
 -4.425338245096E-03 -2.591780266623E-03 -2.591780517355E-03
 -3.226879226218E-03  6.856999300223E-02 -1.575820068533E-02
  1.575819749523E-02 -6.856999140468E-02  3.226880865888E-03
 -3.226879728883E-03 -1.575819775640E-02  6.856999505128E-02
  1.575819624696E-02  3.226880513633E-03 -6.856999425362E-02
 -3.841597462260E+00 -3.841597464815E+00 -3.841597448929E+00
  3.841597462271E+00  3.841597464827E+00  3.841597448940E+00
 -2.325858065992E-01  3.385918529999E-01  3.385918568019E-01
 -4.512228396887E-02 -3.685646333819E-02 -3.685646403283E-02
  3.385918520581E-01 -2.325858074079E-01  3.385918578070E-01
 -3.685646622367E-02 -4.512228611968E-02 -3.685646615162E-02
  3.385918519797E-01  3.385918528017E-01 -2.325858047944E-01
 -3.685646588432E-02 -3.685646914309E-02 -4.512228622418E-02
 -9.549240725621E-12 -9.908773869641E-12 -1.225214246631E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.371679923596E-12  1.056514521544E-12  9.267093275299E-12

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.84159746483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.680952252057                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.84159746483                                                                                       
     </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">
 -3.345159717005E-03 -3.279601939133E-04 -3.279601972838E-04
 -3.279601932788E-04 -3.345159751949E-03 -3.279601950257E-04
 -3.279601952345E-04 -3.279601939948E-04 -3.345159767470E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="4">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00082899                               "
     y3="   -0.00082899                               "
     z3="   -0.00082899                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35832899                               "
     y3="    1.35832899                               "
     z3="    1.35832899                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00075984                               "
     y3="    2.71454827                               "
     z3="    2.71454827                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35920926                               "
     y3="    4.07218180                               "
     z3="    4.07218180                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71454827                               "
     y3="    0.00075984                               "
     z3="    2.71454827                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07218180                               "
     y3="    1.35920926                               "
     z3="    4.07218180                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71454827                               "
     y3="    2.71454827                               "
     z3="    0.00075984                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07218180                               "
     y3="    4.07218180                               "
     z3="    1.35920926                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43036708                               "
     y3="    0.00135589                               "
     z3="    0.00135589                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78713292                               "
     y3="    1.35614411                               "
     z3="    1.35614411                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42659292                               "
     y3="    2.71795868                               "
     z3="    2.71795868                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78749298                               "
     y3="    4.07350351                               "
     z3="    4.07350351                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14529522                               "
     y3="   -0.00020687                               "
     z3="    2.71412768                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50337232                               "
     y3="    1.35770687                               "
     z3="    4.07220478                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14529522                               "
     y3="    2.71412768                               "
     z3="   -0.00020687                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50337232                               "
     y3="    4.07220478                               "
     z3="    1.35770687                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00135589                               "
     y3="    5.43036708                               "
     z3="    0.00135589                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35614411                               "
     y3="    6.78713292                               "
     z3="    1.35614411                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00020687                               "
     y3="    8.14529522                               "
     z3="    2.71412768                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35770687                               "
     y3="    9.50337232                               "
     z3="    4.07220478                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71795868                               "
     y3="    5.42659292                               "
     z3="    2.71795868                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07350351                               "
     y3="    6.78749298                               "
     z3="    4.07350351                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71412768                               "
     y3="    8.14529522                               "
     z3="   -0.00020687                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07220478                               "
     y3="    9.50337232                               "
     z3="    1.35770687                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00135589                               "
     y3="    0.00135589                               "
     z3="    5.43036708                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35614411                               "
     y3="    1.35614411                               "
     z3="    6.78713292                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00020687                               "
     y3="    2.71412768                               "
     z3="    8.14529522                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35770687                               "
     y3="    4.07220478                               "
     z3="    9.50337232                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71412768                               "
     y3="   -0.00020687                               "
     z3="    8.14529522                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07220478                               "
     y3="    1.35770687                               "
     z3="    9.50337232                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71795868                               "
     y3="    2.71795868                               "
     z3="    5.42659292                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07350351                               "
     y3="    4.07350351                               "
     z3="    6.78749298                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43119966                               "
     y3="    5.43119966                               "
     z3="   -0.00079651                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78630034                               "
     y3="    6.78630034                               "
     z3="    1.35829651                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43197146                               "
     y3="    8.14458491                               "
     z3="    2.71413220                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78552854                               "
     y3="    9.50336780                               "
     z3="    4.07291509                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14458491                               "
     y3="    5.43197146                               "
     z3="    2.71413220                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50336780                               "
     y3="    6.78552854                               "
     z3="    4.07291509                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14531820                               "
     y3="    8.14531820                               "
     z3="   -0.00170926                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50295173                               "
     y3="    9.50295173                               "
     z3="    1.35674016                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43119966                               "
     y3="   -0.00079651                               "
     z3="    5.43119966                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78630034                               "
     y3="    1.35829651                               "
     z3="    6.78630034                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43197146                               "
     y3="    2.71413220                               "
     z3="    8.14458491                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78552854                               "
     y3="    4.07291509                               "
     z3="    9.50336780                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14531820                               "
     y3="   -0.00170926                               "
     z3="    8.14531820                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50295173                               "
     y3="    1.35674016                               "
     z3="    9.50295173                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14458491                               "
     y3="    2.71413220                               "
     z3="    5.43197146                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50336780                               "
     y3="    4.07291509                               "
     z3="    6.78552854                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00079651                               "
     y3="    5.43119966                               "
     z3="    5.43119966                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35829651                               "
     y3="    6.78630034                               "
     z3="    6.78630034                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00170926                               "
     y3="    8.14531820                               "
     z3="    8.14531820                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35674016                               "
     y3="    9.50295173                               "
     z3="    9.50295173                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71413220                               "
     y3="    5.43197146                               "
     z3="    8.14458491                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07291509                               "
     y3="    6.78552854                               "
     z3="    9.50336780                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71413220                               "
     y3="    8.14458491                               "
     z3="    5.43197146                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07291509                               "
     y3="    9.50336780                               "
     z3="    6.78552854                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.22392368                               "
     y3="    5.22392368                               "
     z3="    5.22392368                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    6.99357632                               "
     y3="    6.99357632                               "
     z3="    6.99357632                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000702                               "
     y3="    8.14399649                               "
     z3="    8.14399649                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79090708                               "
     y3="    9.49954132                               "
     z3="    9.49954132                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14399649                               "
     y3="    5.43000702                               "
     z3="    8.14399649                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.49954132                               "
     y3="    6.79090708                               "
     z3="    9.49954132                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14399649                               "
     y3="    8.14399649                               "
     z3="    5.43000702                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.49954132                               "
     y3="    9.49954132                               "
     z3="    6.79090708                               " />
    <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">-6850.5332511                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2386404                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.9276280                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.5206821                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.5553395                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8896223                                                                                          
     </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">-6822.2355795                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3390002                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">11.5076886                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6841.6833872                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6841.7527806                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8709512                                                                                          
     </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">-6852.1096200                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3054676                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7192673                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8940105                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9286679                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0578485                                                                                          
     </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">-6850.9205634                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0085694                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2787314                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9101869                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9448442                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1005806                                                                                          
     </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">-6850.9133989                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0065179                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0216031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9125771                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9472344                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1260707                                                                                          
     </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">-6850.9126336                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012569                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0057079                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9126086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9472659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1272171                                                                                          
     </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">-6850.9126187                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005506                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009720                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9126140                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9472713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1272613                                                                                          
     </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">-6850.912614                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.947271                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2385.464234                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.127261                                                                                           
     </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">
  2.874724023438E-02  2.874724114617E-02  2.874724240042E-02
 -2.874724022917E-02 -2.874724114376E-02 -2.874724240001E-02
 -1.557530421631E-03  1.542074454648E-02  1.542074648004E-02
  1.686703352190E-02  2.979748708215E-02  2.979748224647E-02
  1.542074378871E-02 -1.557531898835E-03  1.542074417976E-02
  2.979748504471E-02  1.686703350101E-02  2.979748313308E-02
  1.542074583596E-02  1.542074249884E-02 -1.557526906702E-03
  2.979748223233E-02  2.979748389974E-02  1.686703721315E-02
  1.591763696331E-01 -9.077752371418E-03 -9.077752745920E-03
 -1.591763696289E-01  9.077752373658E-03  9.077752750497E-03
  1.869148799174E-01 -6.429565033546E-02 -6.429565605549E-02
  5.631768804756E-01 -6.603057360108E-01 -6.603057218588E-01
  1.177339491019E-02  6.386712134742E-03 -1.957262827174E-02
  1.957262641452E-02 -6.386713158735E-03 -1.177339697577E-02
  1.177339314733E-02 -1.957263004081E-02  6.386714230939E-03
  1.957262771248E-02 -1.177339498598E-02 -6.386714988201E-03
 -9.077754305266E-03  1.591763749381E-01 -9.077753701066E-03
  9.077754297919E-03 -1.591763749515E-01  9.077753712782E-03
  6.386712954933E-03  1.177339299086E-02 -1.957263144349E-02
 -6.386714756809E-03  1.957262958586E-02 -1.177339216552E-02
 -6.429565345606E-02  1.869148895061E-01 -6.429565798776E-02
 -6.603057252924E-01  5.631768945862E-01 -6.603057300764E-01
 -1.957262771557E-02  1.177339499037E-02  6.386714985832E-03
 -1.177339315632E-02  1.957263003838E-02 -6.386714231792E-03
 -9.077746826321E-03 -9.077750897745E-03  1.591763708903E-01
  9.077746827666E-03  9.077750896534E-03 -1.591763708883E-01
  6.386714756379E-03 -1.957262957908E-02  1.177339215321E-02
 -6.386712977353E-03 -1.177339297192E-02  1.957263151422E-02
 -1.957262641591E-02  6.386713158483E-03  1.177339697050E-02
 -1.177339491150E-02 -6.386712145613E-03  1.957262827089E-02
 -6.429564035245E-02 -6.429564436380E-02  1.869148734591E-01
 -6.603057272139E-01 -6.603057272139E-01  5.631768875225E-01
 -2.159551848627E-02 -2.159551915102E-02  2.204690928353E-02
  2.159551848311E-02  2.159551914172E-02 -2.204690928612E-02
  6.095486941066E-02 -3.126586420081E-02  2.465081173399E-02
 -6.095487132974E-02 -2.465080743214E-02  3.126586335371E-02
 -3.126585980361E-02  6.095487646203E-02  2.465080610460E-02
 -2.465080711299E-02 -6.095487163005E-02  3.126586526008E-02
 -2.979748224156E-02 -2.979748389708E-02 -1.686703721735E-02
 -1.542074583674E-02 -1.542074250535E-02  1.557526907412E-03
 -2.159552276950E-02  2.204690667856E-02 -2.159552216493E-02
  2.159552276452E-02 -2.204690667840E-02  2.159552217068E-02
  6.095487133776E-02  2.465080743809E-02 -3.126586334175E-02
 -6.095486938636E-02  3.126586419858E-02 -2.465081172806E-02
 -2.979748504385E-02 -1.686703349916E-02 -2.979748313572E-02
 -1.542074379375E-02  1.557531896715E-03 -1.542074417332E-02
 -3.126586193209E-02  2.465080731244E-02  6.095487346017E-02
 -2.465080808806E-02  3.126586425241E-02 -6.095487030648E-02
  2.204690497974E-02 -2.159552651340E-02 -2.159552611637E-02
 -2.204690494848E-02  2.159552653189E-02  2.159552610394E-02
 -1.686703352219E-02 -2.979748708576E-02 -2.979748225011E-02
  1.557530419010E-03 -1.542074454569E-02 -1.542074647650E-02
  2.465080707708E-02  6.095487162239E-02 -3.126586521415E-02
  3.126585980097E-02 -6.095487647061E-02 -2.465080607161E-02
  2.465080806933E-02 -3.126586423011E-02  6.095487028319E-02
  3.126586192867E-02 -2.465080730912E-02 -6.095487345388E-02
 -7.919763935385E-01 -7.919763955136E-01 -7.919763787588E-01
  7.919763934351E-01  7.919763955498E-01  7.919763788111E-01
 -5.631768804677E-01  6.603057360123E-01  6.603057218048E-01
 -1.869148799222E-01  6.429565033590E-02  6.429565606239E-02
  6.603057252090E-01 -5.631768946490E-01  6.603057301082E-01
  6.429565351052E-02 -1.869148894982E-01  6.429565804955E-02
  6.603057272722E-01  6.603057272422E-01 -5.631768875692E-01
  6.429564034443E-02  6.429564436308E-02 -1.869148734536E-01
 -2.213047518942E-11 -3.555998486359E-12 -2.726634865709E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.576593086256E-10  2.945743730074E-11  1.689470520422E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.791976395550                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.241891201940                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.791976395550                                                                                      
     </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">
 -3.254448879468E-03 -6.805324607760E-05 -6.805324574673E-05
 -6.805324608468E-05 -3.254448912735E-03 -6.805324529969E-05
 -6.805324497326E-05 -6.805324519448E-05 -3.254448928147E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="5">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00123127                               "
     y3="   -0.00123127                               "
     z3="   -0.00123127                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35873127                               "
     y3="    1.35873127                               "
     z3="    1.35873127                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00112856                               "
     y3="    2.71432907                               "
     z3="    2.71432907                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36003869                               "
     y3="    4.07202738                               "
     z3="    4.07202738                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71432907                               "
     y3="    0.00112856                               "
     z3="    2.71432907                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07202738                               "
     y3="    1.36003869                               "
     z3="    4.07202738                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71432907                               "
     y3="    2.71432907                               "
     z3="    0.00112856                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07202738                               "
     y3="    4.07202738                               "
     z3="    1.36003869                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43054520                               "
     y3="    0.00201385                               "
     z3="    0.00201385                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78695480                               "
     y3="    1.35548615                               "
     z3="    1.35548615                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42493960                               "
     y3="    2.71939440                               "
     z3="    2.71939440                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78748957                               "
     y3="    4.07399046                               "
     z3="    4.07399046                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14543848                               "
     y3="   -0.00030725                               "
     z3="    2.71370438                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50379562                               "
     y3="    1.35780725                               "
     z3="    4.07206152                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14543848                               "
     y3="    2.71370438                               "
     z3="   -0.00030725                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50379562                               "
     y3="    4.07206152                               "
     z3="    1.35780725                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00201385                               "
     y3="    5.43054520                               "
     z3="    0.00201385                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35548615                               "
     y3="    6.78695480                               "
     z3="    1.35548615                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00030725                               "
     y3="    8.14543848                               "
     z3="    2.71370438                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35780725                               "
     y3="    9.50379562                               "
     z3="    4.07206152                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71939440                               "
     y3="    5.42493960                               "
     z3="    2.71939440                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07399046                               "
     y3="    6.78748957                               "
     z3="    4.07399046                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71370438                               "
     y3="    8.14543848                               "
     z3="   -0.00030725                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07206152                               "
     y3="    9.50379562                               "
     z3="    1.35780725                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00201385                               "
     y3="    0.00201385                               "
     z3="    5.43054520                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35548615                               "
     y3="    1.35548615                               "
     z3="    6.78695480                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00030725                               "
     y3="    2.71370438                               "
     z3="    8.14543848                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35780725                               "
     y3="    4.07206152                               "
     z3="    9.50379562                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71370438                               "
     y3="   -0.00030725                               "
     z3="    8.14543848                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07206152                               "
     y3="    1.35780725                               "
     z3="    9.50379562                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71939440                               "
     y3="    2.71939440                               "
     z3="    5.42493960                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07399046                               "
     y3="    4.07399046                               "
     z3="    6.78748957                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43178180                               "
     y3="    5.43178180                               "
     z3="   -0.00118302                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78571820                               "
     y3="    6.78571820                               "
     z3="    1.35868302                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43292813                               "
     y3="    8.14438349                               "
     z3="    2.71371109                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78457187                               "
     y3="    9.50378891                               "
     z3="    4.07311651                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14438349                               "
     y3="    5.43292813                               "
     z3="    2.71371109                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50378891                               "
     y3="    6.78457187                               "
     z3="    4.07311651                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14547262                               "
     y3="    8.14547262                               "
     z3="   -0.00253869                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50317093                               "
     y3="    9.50317093                               "
     z3="    1.35637144                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43178180                               "
     y3="   -0.00118302                               "
     z3="    5.43178180                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78571820                               "
     y3="    1.35868302                               "
     z3="    6.78571820                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43292813                               "
     y3="    2.71371109                               "
     z3="    8.14438349                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78457187                               "
     y3="    4.07311651                               "
     z3="    9.50378891                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14547262                               "
     y3="   -0.00253869                               "
     z3="    8.14547262                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50317093                               "
     y3="    1.35637144                               "
     z3="    9.50317093                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14438349                               "
     y3="    2.71371109                               "
     z3="    5.43292813                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50378891                               "
     y3="    4.07311651                               "
     z3="    6.78457187                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00118302                               "
     y3="    5.43178180                               "
     z3="    5.43178180                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35868302                               "
     y3="    6.78571820                               "
     z3="    6.78571820                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00253869                               "
     y3="    8.14547262                               "
     z3="    8.14547262                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35637144                               "
     y3="    9.50317093                               "
     z3="    9.50317093                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71371109                               "
     y3="    5.43292813                               "
     z3="    8.14438349                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07311651                               "
     y3="    6.78457187                               "
     z3="    9.50378891                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71371109                               "
     y3="    8.14438349                               "
     z3="    5.43292813                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07311651                               "
     y3="    9.50378891                               "
     z3="    6.78457187                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.12392368                               "
     y3="    5.12392368                               "
     z3="    5.12392368                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.09357632                               "
     y3="    7.09357632                               "
     z3="    7.09357632                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43001043                               "
     y3="    8.14350954                               "
     z3="    8.14350954                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79256040                               "
     y3="    9.49810560                               "
     z3="    9.49810560                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14350954                               "
     y3="    5.43001043                               "
     z3="    8.14350954                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.49810560                               "
     y3="    6.79256040                               "
     z3="    9.49810560                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14350954                               "
     y3="    8.14350954                               "
     z3="    5.43001043                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.49810560                               "
     y3="    9.49810560                               "
     z3="    6.79256040                               " />
    <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">53503
    </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">-6850.7414293                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0810963                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8819614                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7434007                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7780581                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4796007                                                                                          
     </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">-6849.2339963                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0564073                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.2565680                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.3065594                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.3412167                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0884893                                                                                          
     </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">-6850.8988182                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0416436                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0940997                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7933120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8279693                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3713290                                                                                          
     </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">-6850.7938660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0284858                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7936343                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8282916                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3630331                                                                                          
     </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">-6850.7937392                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010473                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0046014                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7936929                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8283502                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3596658                                                                                          
     </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">-6850.7937093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002125                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008161                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7937016                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.8283589                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3586899                                                                                          
     </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">-6850.793702                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.828359                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.690459                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.358690                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  4.702483503386E-02  4.702483629816E-02  4.702483681316E-02
 -4.702483503150E-02 -4.702483629763E-02 -4.702483681394E-02
 -4.937012061206E-03  2.478615919514E-02  2.478616071139E-02
  3.963868352000E-03  4.192487340540E-02  4.192487094895E-02
  2.478615702051E-02 -4.937011390909E-03  2.478615767282E-02
  4.192487194051E-02  3.963870622263E-03  4.192487277124E-02
  2.478615588991E-02  2.478615568097E-02 -4.937012667998E-03
  4.192486949908E-02  4.192487057459E-02  3.963873770888E-03
  2.171248686564E-01 -3.528005400810E-02 -3.528006492488E-02
 -2.171248686569E-01  3.528005401010E-02  3.528006492572E-02
  3.245965738976E-01 -1.901130029950E-01 -1.901130065282E-01
  8.907409898736E-01 -8.756899048471E-01 -8.756899111447E-01
  1.657015140144E-02  1.260662080866E-02 -1.668475917088E-02
  1.668475221499E-02 -1.260661775902E-02 -1.657015560580E-02
  1.657014999506E-02 -1.668475665157E-02  1.260661985876E-02
  1.668475107416E-02 -1.657015342547E-02 -1.260661544403E-02
 -3.528005661416E-02  2.171248884555E-01 -3.528006188275E-02
  3.528005661748E-02 -2.171248884533E-01  3.528006188167E-02
  1.260662124431E-02  1.657015496709E-02 -1.668475593085E-02
 -1.260661937892E-02  1.668475603808E-02 -1.657015764716E-02
 -1.901130013511E-01  3.245965774592E-01 -1.901130049010E-01
 -8.756899046021E-01  8.907409793146E-01 -8.756899117343E-01
 -1.668475107243E-02  1.657015342482E-02  1.260661544105E-02
 -1.657014999594E-02  1.668475665151E-02 -1.260661986053E-02
 -3.528005412158E-02 -3.528005698662E-02  2.171248964265E-01
  3.528005412299E-02  3.528005698884E-02 -2.171248964226E-01
  1.260661937617E-02 -1.668475603845E-02  1.657015764473E-02
 -1.260662124590E-02 -1.657015496810E-02  1.668475593210E-02
 -1.668475221565E-02  1.260661775494E-02  1.657015560481E-02
 -1.657015140325E-02 -1.260662080806E-02  1.668475917178E-02
 -1.901130005971E-01 -1.901130047932E-01  3.245965758232E-01
 -8.756899110229E-01 -8.756899124438E-01  8.907409763234E-01
 -4.582314292123E-02 -4.582314539913E-02  5.136570283948E-02
  4.582314292000E-02  4.582314539793E-02 -5.136570284423E-02
  5.520268405574E-02 -4.862843490479E-02  4.589904045354E-02
 -5.520268679363E-02 -4.589903846944E-02  4.862843346275E-02
 -4.862843185564E-02  5.520268642097E-02  4.589904121828E-02
 -4.589903945469E-02 -5.520269285883E-02  4.862843065592E-02
 -4.192486949823E-02 -4.192487057330E-02 -3.963873773178E-03
 -2.478615588754E-02 -2.478615568232E-02  4.937012664725E-03
 -4.582314740083E-02  5.136570007345E-02 -4.582314509902E-02
  4.582314739633E-02 -5.136570007172E-02  4.582314510062E-02
  5.520268679375E-02  4.589903846908E-02 -4.862843346113E-02
 -5.520268405445E-02  4.862843490497E-02 -4.589904045076E-02
 -4.192487194097E-02 -3.963870622073E-03 -4.192487276988E-02
 -2.478615702127E-02  4.937011388049E-03 -2.478615767145E-02
 -4.862842946069E-02  4.589903718626E-02  5.520269073839E-02
 -4.589903809040E-02  4.862843059535E-02 -5.520269248497E-02
  5.136570428099E-02 -4.582314365016E-02 -4.582314648315E-02
 -5.136570427853E-02  4.582314365069E-02  4.582314648504E-02
 -3.963868352694E-03 -4.192487340690E-02 -4.192487095111E-02
  4.937012058865E-03 -2.478615919454E-02 -2.478616071141E-02
  4.589903945436E-02  5.520269285779E-02 -4.862843065395E-02
  4.862843185609E-02 -5.520268641960E-02 -4.589904121702E-02
  4.589903808850E-02 -4.862843059211E-02  5.520269248819E-02
  4.862842946047E-02 -4.589903718829E-02 -5.520269073434E-02
  9.238476335245E-01  9.238476448266E-01  9.238476582272E-01
 -9.238476334980E-01 -9.238476447991E-01 -9.238476582068E-01
 -8.907409898728E-01  8.756899048453E-01  8.756899111403E-01
 -3.245965738968E-01  1.901130029990E-01  1.901130065334E-01
  8.756899045990E-01 -8.907409793145E-01  8.756899117300E-01
  1.901130013534E-01 -3.245965774583E-01  1.901130049047E-01
  8.756899110181E-01  8.756899124380E-01 -8.907409763187E-01
  1.901130005990E-01  1.901130047922E-01 -3.245965758237E-01
 -1.964574051606E-11 -1.970745839788E-11 -1.952187284570E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  6.244858642341E-13  4.280804830107E-12  1.092235958323E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.923847658227                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.325252840159                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.923847658227                                                                                      
     </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">
 -3.231856172393E-03  1.106993680605E-04  1.106993691784E-04
  1.106993690228E-04 -3.231856205235E-03  1.106993657059E-04
  1.106993704950E-04  1.106993663150E-04 -3.231856219036E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="6">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00101126                               "
     y3="   -0.00101126                               "
     z3="   -0.00101126                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35851126                               "
     y3="    1.35851126                               "
     z3="    1.35851126                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00092690                               "
     y3="    2.71444896                               "
     z3="    2.71444896                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.35958505                               "
     y3="    4.07211184                               "
     z3="    4.07211184                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71444896                               "
     y3="    0.00092690                               "
     z3="    2.71444896                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07211184                               "
     y3="    1.35958505                               "
     z3="    4.07211184                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71444896                               "
     y3="    2.71444896                               "
     z3="    0.00092690                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07211184                               "
     y3="    4.07211184                               "
     z3="    1.35958505                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43044778                               "
     y3="    0.00165400                               "
     z3="    0.00165400                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78705222                               "
     y3="    1.35584600                               "
     z3="    1.35584600                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42584384                               "
     y3="    2.71860918                               "
     z3="    2.71860918                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.78749143                               "
     y3="    4.07372414                               "
     z3="    4.07372414                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14536013                               "
     y3="   -0.00025235                               "
     z3="    2.71393589                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50356411                               "
     y3="    1.35775235                               "
     z3="    4.07213987                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14536013                               "
     y3="    2.71393589                               "
     z3="   -0.00025235                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50356411                               "
     y3="    4.07213987                               "
     z3="    1.35775235                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00165399                               "
     y3="    5.43044778                               "
     z3="    0.00165400                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35584601                               "
     y3="    6.78705222                               "
     z3="    1.35584600                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="   -0.00025235                               "
     y3="    8.14536013                               "
     z3="    2.71393589                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35775235                               "
     y3="    9.50356411                               "
     z3="    4.07213987                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71860918                               "
     y3="    5.42584384                               "
     z3="    2.71860918                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.07372414                               "
     y3="    6.78749143                               "
     z3="    4.07372414                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71393589                               "
     y3="    8.14536013                               "
     z3="   -0.00025235                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07213987                               "
     y3="    9.50356411                               "
     z3="    1.35775235                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00165400                               "
     y3="    0.00165400                               "
     z3="    5.43044778                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35584600                               "
     y3="    1.35584600                               "
     z3="    6.78705222                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="   -0.00025235                               "
     y3="    2.71393589                               "
     z3="    8.14536013                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35775235                               "
     y3="    4.07213987                               "
     z3="    9.50356411                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71393589                               "
     y3="   -0.00025235                               "
     z3="    8.14536013                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07213987                               "
     y3="    1.35775235                               "
     z3="    9.50356411                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71860918                               "
     y3="    2.71860918                               "
     z3="    5.42584384                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.07372414                               "
     y3="    4.07372414                               "
     z3="    6.78749144                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43146341                               "
     y3="    5.43146341                               "
     z3="   -0.00097163                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78603659                               "
     y3="    6.78603659                               "
     z3="    1.35847163                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43240491                               "
     y3="    8.14449365                               "
     z3="    2.71394141                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78509509                               "
     y3="    9.50355859                               "
     z3="    4.07300635                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14449365                               "
     y3="    5.43240491                               "
     z3="    2.71394141                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50355859                               "
     y3="    6.78509509                               "
     z3="    4.07300635                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14538816                               "
     y3="    8.14538816                               "
     z3="   -0.00208505                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50305104                               "
     y3="    9.50305104                               "
     z3="    1.35657310                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43146341                               "
     y3="   -0.00097163                               "
     z3="    5.43146341                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78603659                               "
     y3="    1.35847163                               "
     z3="    6.78603659                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43240491                               "
     y3="    2.71394141                               "
     z3="    8.14449365                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78509509                               "
     y3="    4.07300635                               "
     z3="    9.50355859                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14538816                               "
     y3="   -0.00208505                               "
     z3="    8.14538816                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50305104                               "
     y3="    1.35657310                               "
     z3="    9.50305104                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14449365                               "
     y3="    2.71394141                               "
     z3="    5.43240491                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50355859                               "
     y3="    4.07300635                               "
     z3="    6.78509509                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="   -0.00097163                               "
     y3="    5.43146341                               "
     z3="    5.43146341                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35847163                               "
     y3="    6.78603659                               "
     z3="    6.78603659                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00208505                               "
     y3="    8.14538816                               "
     z3="    8.14538816                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35657310                               "
     y3="    9.50305104                               "
     z3="    9.50305104                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71394141                               "
     y3="    5.43240491                               "
     z3="    8.14449365                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07300635                               "
     y3="    6.78509509                               "
     z3="    9.50355859                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71394141                               "
     y3="    8.14449365                               "
     z3="    5.43240491                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07300635                               "
     y3="    9.50355859                               "
     z3="    6.78509509                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.17861587                               "
     y3="    5.17861587                               "
     z3="    5.17861587                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.03888413                               "
     y3="    7.03888413                               "
     z3="    7.03888413                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.43000857                               "
     y3="    8.14377586                               "
     z3="    8.14377586                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79165616                               "
     y3="    9.49889082                               "
     z3="    9.49889082                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.14377586                               "
     y3="    5.43000857                               "
     z3="    8.14377586                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.49889082                               "
     y3="    6.79165616                               "
     z3="    9.49889082                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.14377586                               "
     y3="    8.14377586                               "
     z3="    5.43000856                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.49889082                               "
     y3="    9.49889082                               "
     z3="    6.79165616                               " />
    <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">-6850.6937318                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0320390                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.1794700                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9276878                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9623452                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1164126                                                                                          
     </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">-6848.9128092                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0703914                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.9552205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.3412817                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.3759402                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5845571                                                                                          
     </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">-6851.1330822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0514774                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0915344                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9893209                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0239782                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2344533                                                                                          
     </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">-6850.9897178                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025011                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0351305                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9895464                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0242037                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2393238                                                                                          
     </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">-6850.9896091                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014282                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0060425                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9895829                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0242402                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2416709                                                                                          
     </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">-6850.9895894                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003442                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006414                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.9895864                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0242438                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2421108                                                                                          
     </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">-6850.989586                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.024244                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2385.099477                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.242111                                                                                           
     </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">
  3.732720152535E-02  3.732720420577E-02  3.732720459767E-02
 -3.732720152587E-02 -3.732720420548E-02 -3.732720459885E-02
 -3.067393718030E-03  1.997234660682E-02  1.997234543844E-02
  1.050241430922E-02  3.534428942849E-02  3.534429058851E-02
  1.997234748192E-02 -3.067391991585E-03  1.997234650430E-02
  3.534428985265E-02  1.050241790327E-02  3.534429044080E-02
  1.997234718466E-02  1.997234570624E-02 -3.067393336662E-03
  3.534428827344E-02  3.534428903986E-02  1.050241869991E-02
  1.861632548827E-01 -2.126360692648E-02 -2.126360855445E-02
 -1.861632548789E-01  2.126360693134E-02  2.126360855539E-02
  2.543186737278E-01 -1.218285712395E-01 -1.218285711098E-01
  7.161757322977E-01 -7.741095478323E-01 -7.741095514671E-01
  1.390987740639E-02  9.148269305719E-03 -1.794923042964E-02
  1.794922840524E-02 -9.148264872050E-03 -1.390987539740E-02
  1.390987658475E-02 -1.794922749644E-02  9.148268748183E-03
  1.794922662785E-02 -1.390987636351E-02 -9.148264464208E-03
 -2.126360185923E-02  1.861632543357E-01 -2.126360438407E-02
  2.126360186219E-02 -1.861632543290E-01  2.126360438213E-02
  9.148267709244E-03  1.390987844263E-02 -1.794923209524E-02
 -9.148266761635E-03  1.794923036676E-02 -1.390987916703E-02
 -1.218285735561E-01  2.543186743891E-01 -1.218285749302E-01
 -7.741095429691E-01  7.161757273978E-01 -7.741095504406E-01
 -1.794922662471E-02  1.390987635996E-02  9.148264461744E-03
 -1.390987660879E-02  1.794922749617E-02 -9.148268741205E-03
 -2.126360362793E-02 -2.126360385606E-02  1.861632575887E-01
  2.126360363021E-02  2.126360385759E-02 -1.861632575837E-01
  9.148266757418E-03 -1.794923036254E-02  1.390987916277E-02
 -9.148267702369E-03 -1.390987843897E-02  1.794923209717E-02
 -1.794922840556E-02  9.148264872391E-03  1.390987539325E-02
 -1.390987740534E-02 -9.148269301839E-03  1.794923045012E-02
 -1.218285731840E-01 -1.218285790483E-01  2.543186760241E-01
 -7.741095504729E-01 -7.741095534204E-01  7.161757230444E-01
 -3.285427573831E-02 -3.285427906067E-02  3.543064543472E-02
  3.285427569938E-02  3.285427899533E-02 -3.543064538776E-02
  5.955733570260E-02 -3.967946026899E-02  3.474131822524E-02
 -5.955733948831E-02 -3.474131269650E-02  3.967945983529E-02
 -3.967945340665E-02  5.955733823067E-02  3.474131615723E-02
 -3.474130843234E-02 -5.955734801686E-02  3.967946347649E-02
 -3.534428826624E-02 -3.534428901971E-02 -1.050241870727E-02
 -1.997234718250E-02 -1.997234570396E-02  3.067393339192E-03
 -3.285427935773E-02  3.543064189876E-02 -3.285428232170E-02
  3.285427935504E-02 -3.543064190510E-02  3.285428231875E-02
  5.955733952401E-02  3.474131272935E-02 -3.967945987904E-02
 -5.955733571222E-02  3.967946026152E-02 -3.474131816068E-02
 -3.534428985401E-02 -1.050241790442E-02 -3.534429044046E-02
 -1.997234747955E-02  3.067391987138E-03 -1.997234650160E-02
 -3.967945266660E-02  3.474131583915E-02  5.955734000978E-02
 -3.474131180871E-02  3.967945729505E-02 -5.955734901730E-02
  3.543064432986E-02 -3.285425631926E-02 -3.285425817283E-02
 -3.543064432627E-02  3.285425630347E-02  3.285425817505E-02
 -1.050241430769E-02 -3.534428942221E-02 -3.534429057632E-02
  3.067393718921E-03 -1.997234660491E-02 -1.997234544425E-02
  3.474130841841E-02  5.955734802395E-02 -3.967946345738E-02
  3.967945341597E-02 -5.955733822539E-02 -3.474131615414E-02
  3.474131179972E-02 -3.967945726163E-02  5.955734902170E-02
  3.967945266688E-02 -3.474131583935E-02 -5.955734000562E-02
  1.436934855932E-01  1.436934944217E-01  1.436935049451E-01
 -1.436934855417E-01 -1.436934943988E-01 -1.436935049472E-01
 -7.161757322972E-01  7.741095478275E-01  7.741095514562E-01
 -2.543186737278E-01  1.218285712438E-01  1.218285711169E-01
  7.741095429560E-01 -7.161757273705E-01  7.741095504326E-01
  1.218285735923E-01 -2.543186743626E-01  1.218285749142E-01
  7.741095504452E-01  7.741095534089E-01 -7.161757230618E-01
  1.218285731903E-01  1.218285790451E-01 -2.543186760304E-01
 -1.200193555303E-11 -1.738466173158E-11 -1.250134409454E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.025366931800E-11  7.420855526454E-11  5.767172028515E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.774109553420                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.240771145569                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.774109553420                                                                                      
     </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">
 -3.236654348655E-03  1.835833195284E-05  1.835833018725E-05
  1.835833366771E-05 -3.236654383165E-03  1.835833029601E-05
  1.835833136670E-05  1.835833060482E-05 -3.236654398782E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="7">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00363668                               "
     y3="    0.00363668                               "
     z3="    0.00363668                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35386332                               "
     y3="    1.35386332                               "
     z3="    1.35386332                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00069915                               "
     y3="    2.71693407                               "
     z3="    2.71693407                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36132583                               "
     y3="    4.07661691                               "
     z3="    4.07661691                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71693407                               "
     y3="    0.00069915                               "
     z3="    2.71693407                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07661691                               "
     y3="    1.36132583                               "
     z3="    4.07661691                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71693407                               "
     y3="    2.71693407                               "
     z3="    0.00069915                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07661691                               "
     y3="    4.07661691                               "
     z3="    1.36132583                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.45463210                               "
     y3="   -0.00079674                               "
     z3="   -0.00079674                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.76286790                               "
     y3="    1.35829674                               "
     z3="    1.35829674                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.45801088                               "
     y3="    2.70349563                               "
     z3="    2.70349563                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.88021290                               "
     y3="    3.97372414                               "
     z3="    3.97372414                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14722685                               "
     y3="    0.00088596                               "
     z3="    2.71141755                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50608245                               "
     y3="    1.35661404                               "
     z3="    4.07027315                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14722685                               "
     y3="    2.71141755                               "
     z3="    0.00088596                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50608245                               "
     y3="    4.07027315                               "
     z3="    1.35661404                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="   -0.00079674                               "
     y3="    5.45463210                               "
     z3="   -0.00079674                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35829674                               "
     y3="    6.76286790                               "
     z3="    1.35829674                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00088596                               "
     y3="    8.14722685                               "
     z3="    2.71141755                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35661404                               "
     y3="    9.50608245                               "
     z3="    4.07027315                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70349563                               "
     y3="    5.45801088                               "
     z3="    2.70349563                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    3.97372414                               "
     y3="    6.88021290                               "
     z3="    3.97372414                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71141755                               "
     y3="    8.14722685                               "
     z3="    0.00088596                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07027315                               "
     y3="    9.50608245                               "
     z3="    1.35661404                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="   -0.00079674                               "
     y3="   -0.00079674                               "
     z3="    5.45463210                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35829674                               "
     y3="    1.35829674                               "
     z3="    6.76286790                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00088596                               "
     y3="    2.71141755                               "
     z3="    8.14722685                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35661404                               "
     y3="    4.07027315                               "
     z3="    9.50608245                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71141755                               "
     y3="    0.00088596                               "
     z3="    8.14722685                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07027315                               "
     y3="    1.35661404                               "
     z3="    9.50608245                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70349563                               "
     y3="    2.70349562                               "
     z3="    5.45801088                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    3.97372414                               "
     y3="    3.97372414                               "
     z3="    6.88021290                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42747721                               "
     y3="    5.42747721                               "
     z3="    0.00343801                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.79002279                               "
     y3="    6.79002279                               "
     z3="    1.35406199                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.44055525                               "
     y3="    8.13926384                               "
     z3="    2.71824590                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77694475                               "
     y3="    9.49925410                               "
     z3="    4.07823616                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.13926384                               "
     y3="    5.44055525                               "
     z3="    2.71824590                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.49925410                               "
     y3="    6.77694474                               "
     z3="    4.07823616                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14088309                               "
     y3="    8.14088309                               "
     z3="   -0.00382583                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50056593                               "
     y3="    9.50056593                               "
     z3="    1.35680085                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42747721                               "
     y3="    0.00343801                               "
     z3="    5.42747721                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.79002279                               "
     y3="    1.35406199                               "
     z3="    6.79002279                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.44055525                               "
     y3="    2.71824590                               "
     z3="    8.13926384                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77694475                               "
     y3="    4.07823616                               "
     z3="    9.49925410                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14088309                               "
     y3="   -0.00382583                               "
     z3="    8.14088309                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50056593                               "
     y3="    1.35680085                               "
     z3="    9.50056593                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.13926384                               "
     y3="    2.71824590                               "
     z3="    5.44055525                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.49925410                               "
     y3="    4.07823616                               "
     z3="    6.77694474                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00343801                               "
     y3="    5.42747721                               "
     z3="    5.42747721                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35406199                               "
     y3="    6.79002279                               "
     z3="    6.79002279                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00382583                               "
     y3="    8.14088309                               "
     z3="    8.14088309                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35680085                               "
     y3="    9.50056593                               "
     z3="    9.50056593                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71824590                               "
     y3="    5.44055526                               "
     z3="    8.13926384                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07823616                               "
     y3="    6.77694475                               "
     z3="    9.49925410                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71824590                               "
     y3="    8.13926384                               "
     z3="    5.44055526                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07823616                               "
     y3="    9.49925410                               "
     z3="    6.77694475                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.15128110                               "
     y3="    5.15128110                               "
     z3="    5.15128110                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.06621890                               "
     y3="    7.06621890                               "
     z3="    7.06621890                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.33728710                               "
     y3="    8.24377586                               "
     z3="    8.24377586                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.75948912                               "
     y3="    9.51400437                               "
     z3="    9.51400437                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.24377586                               "
     y3="    5.33728710                               "
     z3="    8.24377586                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51400437                               "
     y3="    6.75948912                               "
     z3="    9.51400437                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.24377586                               "
     y3="    8.24377586                               "
     z3="    5.33728710                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51400437                               "
     y3="    9.51400438                               "
     z3="    6.75948912                               " />
    <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">53503
    </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">-6848.0823000                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2044473                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.5996073                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.1307287                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.1653860                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3756726                                                                                          
     </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">-6825.9145359                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3279137                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">9.8891500                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6842.8254151                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6842.9064479                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.2728262                                                                                          
     </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">-6851.9209380                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2562201                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4572840                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7121549                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7468122                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0100368                                                                                          
     </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">-6850.7401635                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0132034                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0492803                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7315852                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7662425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9456779                                                                                          
     </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">-6850.7321551                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0026840                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0424959                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7320846                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7667420                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9332682                                                                                          
     </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">-6850.7322882                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013446                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0030467                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7322214                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7668788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9383318                                                                                          
     </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">-6850.7322376                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003032                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011369                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7322303                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7668876                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9387978                                                                                          
     </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">-6850.7322321                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008931                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7322313                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.7668886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9388897                                                                                          
     </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">-6850.732231                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.766889                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2383.942012                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.938890                                                                                           
     </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">
 -1.242117180999E-01 -1.242117336405E-01 -1.242117304048E-01
  1.242117181216E-01  1.242117335590E-01  1.242117303383E-01
  5.808957013323E-02 -3.950506958955E-03 -3.950494607563E-03
  2.901123070526E-01 -1.886929317139E-02 -1.886929104838E-02
 -3.950498468551E-03  5.808956403975E-02 -3.950510946174E-03
 -1.886930740924E-02  2.901123203293E-01 -1.886930196150E-02
 -3.950497715360E-03 -3.950511855890E-03  5.808956719885E-02
 -1.886930351680E-02 -1.886930311654E-02  2.901123246210E-01
 -5.510303337057E-01  2.564471463849E-01  2.564471601206E-01
  5.510303338239E-01 -2.564471464251E-01 -2.564471598887E-01
 -7.260890635062E-01 -1.402022173907E-01 -1.402022223682E-01
 -1.070974463939E+00  7.430039362863E-01  7.430039156728E-01
 -2.895442226808E-01  7.391636037074E-02 -5.037750213925E-02
  5.037753132009E-02 -7.391636332864E-02  2.895442134334E-01
 -2.895442070376E-01 -5.037750072783E-02  7.391638787455E-02
  5.037751005206E-02  2.895442097579E-01 -7.391637360959E-02
  2.564471195187E-01 -5.510303404505E-01  2.564471435315E-01
 -2.564471194916E-01  5.510303404257E-01 -2.564471435004E-01
  7.391635525011E-02 -2.895442348008E-01 -5.037751865265E-02
 -7.391636458815E-02  5.037751516930E-02  2.895442224481E-01
 -1.402022227599E-01 -7.260890545955E-01 -1.402022118570E-01
  7.430038972042E-01 -1.070974467619E+00  7.430039191419E-01
 -5.037751008624E-02 -2.895442096009E-01  7.391637371256E-02
  2.895442068075E-01  5.037750067532E-02 -7.391638799623E-02
  2.564471268963E-01  2.564471389295E-01 -5.510303503586E-01
 -2.564471268418E-01 -2.564471388612E-01  5.510303503392E-01
  7.391636464174E-02 -5.037751519944E-02 -2.895442224353E-01
 -7.391635527615E-02  2.895442346993E-01  5.037751862470E-02
 -5.037753136846E-02  7.391636336842E-02 -2.895442134167E-01
  2.895442227790E-01 -7.391636021426E-02  5.037750186644E-02
 -1.402022156833E-01 -1.402022040993E-01 -7.260890662207E-01
  7.430038896282E-01  7.430039145458E-01 -1.070974463392E+00
  1.109349767330E-01  1.109349915351E-01 -4.948208878286E-02
 -1.109349771331E-01 -1.109349915458E-01  4.948208900873E-02
  1.349163380974E-01  3.947707314390E-01 -4.301768625550E-01
 -1.349163221385E-01  4.301768640981E-01 -3.947707207487E-01
  3.947707401225E-01  1.349163410250E-01 -4.301768559620E-01
  4.301768580039E-01 -1.349162975465E-01 -3.947707207556E-01
  1.886930388853E-02  1.886930338553E-02 -2.901123250547E-01
  3.950497710118E-03  3.950511891522E-03 -5.808956690624E-02
  1.109350073340E-01 -4.948207631821E-02  1.109350143633E-01
 -1.109350073490E-01  4.948207635876E-02 -1.109350144653E-01
  1.349163224290E-01 -4.301768639152E-01  3.947707205661E-01
 -1.349163380433E-01 -3.947707318688E-01  4.301768627538E-01
  1.886930752745E-02 -2.901123203629E-01  1.886930198909E-02
  3.950498401050E-03 -5.808956392790E-02  3.950511000978E-03
  3.947707330257E-01 -4.301768601762E-01  1.349163345340E-01
  4.301768584515E-01 -3.947707075198E-01 -1.349163151065E-01
 -4.948209645664E-02  1.109348921893E-01  1.109349075170E-01
  4.948209624126E-02 -1.109348922441E-01 -1.109349073828E-01
 -2.901123069421E-01  1.886929340328E-02  1.886929098022E-02
 -5.808957001748E-02  3.950506977266E-03  3.950494606814E-03
 -4.301768578514E-01  1.349162976223E-01  3.947707207746E-01
 -3.947707402567E-01 -1.349163414098E-01  4.301768559276E-01
 -4.301768586115E-01  3.947707073644E-01  1.349163148391E-01
 -3.947707327492E-01  4.301768601076E-01 -1.349163345337E-01
 -2.531718771179E-02 -2.531715509559E-02 -2.531711321037E-02
  2.531718820039E-02  2.531715516523E-02  2.531711303175E-02
  1.070974463925E+00 -7.430039361873E-01 -7.430039153876E-01
  7.260890633047E-01  1.402022174629E-01  1.402022221204E-01
 -7.430038967557E-01  1.070974468207E+00 -7.430039182527E-01
  1.402022228208E-01  7.260890541819E-01  1.402022116490E-01
 -7.430038897399E-01 -7.430039147025E-01  1.070974463711E+00
  1.402022155155E-01  1.402022040785E-01  7.260890661129E-01
 -1.666958355919E-10 -3.072330889893E-10 -6.587522432354E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  8.642411343021E-10 -1.503273444806E-10  4.372578687071E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.07097446821                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.363151376526                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.07097446821                                                                                       
     </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">
 -3.259056375668E-03 -3.059459364683E-04 -3.059459323883E-04
 -3.059459347916E-04 -3.259056409306E-03 -3.059459258543E-04
 -3.059459299408E-04 -3.059459245842E-04 -3.259056428778E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="8">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00108291                               "
     y3="    0.00108291                               "
     z3="    0.00108291                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35641709                               "
     y3="    1.35641709                               "
     z3="    1.35641709                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00082429                               "
     y3="    2.71556864                               "
     z3="    2.71556864                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36036937                               "
     y3="    4.07414163                               "
     z3="    4.07414163                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71556864                               "
     y3="    0.00082429                               "
     z3="    2.71556864                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07414163                               "
     y3="    1.36036937                               "
     z3="    4.07414163                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71556864                               "
     y3="    2.71556864                               "
     z3="    0.00082429                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07414163                               "
     y3="    4.07414163                               "
     z3="    1.36036937                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.44134420                               "
     y3="    0.00054980                               "
     z3="    0.00054980                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77615580                               "
     y3="    1.35695020                               "
     z3="    1.35695020                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.44033693                               "
     y3="    2.71179966                               "
     z3="    2.71179966                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82926775                               "
     y3="    4.02866843                               "
     z3="    4.02866843                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14620119                               "
     y3="    0.00026052                               "
     z3="    2.71280124                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50469876                               "
     y3="    1.35723948                               "
     z3="    4.07129881                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14620119                               "
     y3="    2.71280124                               "
     z3="    0.00026052                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50469876                               "
     y3="    4.07129881                               "
     z3="    1.35723948                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00054980                               "
     y3="    5.44134420                               "
     z3="    0.00054980                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35695020                               "
     y3="    6.77615580                               "
     z3="    1.35695020                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00026052                               "
     y3="    8.14620119                               "
     z3="    2.71280124                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35723948                               "
     y3="    9.50469876                               "
     z3="    4.07129881                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.71179966                               "
     y3="    5.44033693                               "
     z3="    2.71179966                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02866843                               "
     y3="    6.82926775                               "
     z3="    4.02866843                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71280124                               "
     y3="    8.14620119                               "
     z3="    0.00026052                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07129881                               "
     y3="    9.50469876                               "
     z3="    1.35723948                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00054980                               "
     y3="    0.00054980                               "
     z3="    5.44134420                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35695020                               "
     y3="    1.35695020                               "
     z3="    6.77615580                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00026052                               "
     y3="    2.71280124                               "
     z3="    8.14620119                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35723948                               "
     y3="    4.07129881                               "
     z3="    9.50469876                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71280124                               "
     y3="    0.00026052                               "
     z3="    8.14620119                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07129881                               "
     y3="    1.35723948                               "
     z3="    9.50469876                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.71179966                               "
     y3="    2.71179966                               "
     z3="    5.44033693                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02866843                               "
     y3="    4.02866843                               "
     z3="    6.82926775                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42966740                               "
     y3="    5.42966740                               "
     z3="    0.00101517                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78783260                               "
     y3="    6.78783260                               "
     z3="    1.35648483                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43607710                               "
     y3="    8.14213732                               "
     z3="    2.71588083                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78142290                               "
     y3="    9.50161917                               "
     z3="    4.07536268                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.14213732                               "
     y3="    5.43607710                               "
     z3="    2.71588083                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.50161917                               "
     y3="    6.78142290                               "
     z3="    4.07536268                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14335837                               "
     y3="    8.14335837                               "
     z3="   -0.00286937                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50193136                               "
     y3="    9.50193136                               "
     z3="    1.35667571                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42966740                               "
     y3="    0.00101517                               "
     z3="    5.42966740                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78783260                               "
     y3="    1.35648483                               "
     z3="    6.78783260                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43607710                               "
     y3="    2.71588083                               "
     z3="    8.14213732                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78142290                               "
     y3="    4.07536268                               "
     z3="    9.50161917                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14335837                               "
     y3="   -0.00286937                               "
     z3="    8.14335837                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50193136                               "
     y3="    1.35667571                               "
     z3="    9.50193136                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.14213732                               "
     y3="    2.71588083                               "
     z3="    5.43607710                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.50161917                               "
     y3="    4.07536268                               "
     z3="    6.78142290                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00101517                               "
     y3="    5.42966740                               "
     z3="    5.42966740                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35648483                               "
     y3="    6.78783260                               "
     z3="    6.78783260                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00286937                               "
     y3="    8.14335837                               "
     z3="    8.14335837                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35667571                               "
     y3="    9.50193136                               "
     z3="    9.50193136                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.71588083                               "
     y3="    5.43607710                               "
     z3="    8.14213732                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.07536268                               "
     y3="    6.78142290                               "
     z3="    9.50161917                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.71588083                               "
     y3="    8.14213732                               "
     z3="    5.43607710                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.07536268                               "
     y3="    9.50161917                               "
     z3="    6.78142290                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16630000                               "
     y3="    5.16630000                               "
     z3="    5.16630000                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05120000                               "
     y3="    7.05120000                               "
     z3="    7.05120000                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.38823225                               "
     y3="    8.18883157                               "
     z3="    8.18883157                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.77716307                               "
     y3="    9.50570034                               "
     z3="    9.50570034                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.18883157                               "
     y3="    5.38823225                               "
     z3="    8.18883157                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.50570034                               "
     y3="    6.77716307                               "
     z3="    9.50570034                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.18883157                               "
     y3="    8.18883157                               "
     z3="    5.38823225                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.50570034                               "
     y3="    9.50570034                               "
     z3="    6.77716307                               " />
    <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">-6850.7434973                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1230395                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6841546                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0274513                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.0621086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8571854                                                                                          
     </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">-6845.0141388                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1687225                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.1172240                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.3113232                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6849.3499677                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8014601                                                                                          
     </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">-6851.7261851                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1205407                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0545426                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2601596                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2948169                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0910289                                                                                          
     </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">-6851.2621129                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023809                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0325060                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2612772                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2959345                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0972939                                                                                          
     </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">-6851.2616018                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017223                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0099251                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2614692                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2961265                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0986665                                                                                          
     </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">-6851.2614972                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004521                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007706                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2614848                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2961421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0979398                                                                                          
     </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">-6851.261485                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.296142                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.340297                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.097940                                                                                           
     </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">
 -3.066408617273E-02 -3.066408711453E-02 -3.066408589912E-02
  3.066408616317E-02  3.066408710031E-02  3.066408590656E-02
  2.695601457132E-02  8.966562619245E-03  8.966561354057E-03
  1.429359636098E-01  1.696054155349E-02  1.696053560181E-02
  8.966564647204E-03  2.695601364072E-02  8.966560119168E-03
  1.696053822675E-02  1.429359685549E-01  1.696052965885E-02
  8.966565815721E-03  8.966561508582E-03  2.695601699492E-02
  1.696053150877E-02  1.696052530429E-02  1.429359797178E-01
 -1.111913240026E-01  9.520265809359E-02  9.520265986713E-02
  1.111913240135E-01 -9.520265811653E-02 -9.520265981691E-02
 -1.473985954633E-01 -1.564194383738E-01 -1.564194409304E-01
 -2.122661026775E-01 -1.893957487844E-03 -1.893950246489E-03
 -1.241036963226E-01  3.706714545483E-02 -3.387149775752E-02
  3.387150490911E-02 -3.706714537053E-02  1.241036856675E-01
 -1.241036993932E-01 -3.387150250573E-02  3.706713952909E-02
  3.387150366325E-02  1.241036919193E-01 -3.706714710188E-02
  9.520265984736E-02 -1.111913285945E-01  9.520266452443E-02
 -9.520266025476E-02  1.111913285646E-01 -9.520266468947E-02
  3.706714225819E-02 -1.241036900195E-01 -3.387149795668E-02
 -3.706714403030E-02  3.387149882272E-02  1.241036903986E-01
 -1.564194221880E-01 -1.473985921122E-01 -1.564194221873E-01
 -1.893962487007E-03 -2.122661112918E-01 -1.893942500725E-03
 -3.387150354652E-02 -1.241036919849E-01  3.706714723024E-02
  1.241036994080E-01  3.387150248548E-02 -3.706713955604E-02
  9.520266529268E-02  9.520266533605E-02 -1.111913317128E-01
 -9.520266526747E-02 -9.520266533464E-02  1.111913317232E-01
  3.706714401191E-02 -3.387149882130E-02 -1.241036903754E-01
 -3.706714236139E-02  1.241036902410E-01  3.387149775049E-02
 -3.387150488066E-02  3.706714538721E-02 -1.241036856470E-01
  1.241036963715E-01 -3.706714540562E-02  3.387149766618E-02
 -1.564194286313E-01 -1.564194235705E-01 -1.473985954164E-01
 -1.893957065333E-03 -1.893958803240E-03 -2.122661030415E-01
  3.035406819779E-02  3.035407307400E-02 -1.049114895856E-03
 -3.035406819419E-02 -3.035407304506E-02  1.049114813614E-03
  8.759551828076E-02  1.693863310009E-01 -1.875651528904E-01
 -8.759551494480E-02  1.875651453942E-01 -1.693863373289E-01
  1.693863218582E-01  8.759552268604E-02 -1.875651502117E-01
  1.875651427090E-01 -8.759551191536E-02 -1.693863351103E-01
 -1.696053169430E-02 -1.696052537992E-02 -1.429359795916E-01
 -8.966565749548E-03 -8.966561512775E-03 -2.695601704609E-02
  3.035406806812E-02 -1.049107721876E-03  3.035407630308E-02
 -3.035406803755E-02  1.049107719447E-03 -3.035407634602E-02
  8.759551490376E-02 -1.875651453937E-01  1.693863374060E-01
 -8.759551823635E-02 -1.693863309687E-01  1.875651528725E-01
 -1.696053822599E-02 -1.429359685652E-01 -1.696052964833E-02
 -8.966564659095E-03 -2.695601362953E-02 -8.966560124288E-03
  1.693863233258E-01 -1.875651469900E-01  8.759551365168E-02
  1.875651416484E-01 -1.693863297618E-01 -8.759550755043E-02
 -1.049096098182E-03  3.035405391385E-02  3.035404947091E-02
  1.049096128594E-03 -3.035405392542E-02 -3.035404949057E-02
 -1.429359634832E-01 -1.696054147909E-02 -1.696053574159E-02
 -2.695601457849E-02 -8.966562612173E-03 -8.966561379638E-03
 -1.875651427462E-01  8.759551186361E-02  1.693863350806E-01
 -1.693863218181E-01 -8.759552271014E-02  1.875651500482E-01
 -1.875651416423E-01  1.693863297965E-01  8.759550757913E-02
 -1.693863233213E-01  1.875651469994E-01 -8.759551363052E-02
  3.808479403071E-02  3.808479698578E-02  3.808480449281E-02
 -3.808479421751E-02 -3.808479702634E-02 -3.808480458928E-02
  2.122661026618E-01  1.893957501700E-03  1.893950201439E-03
  1.473985954717E-01  1.564194383612E-01  1.564194408647E-01
  1.893962485881E-03  2.122661112241E-01  1.893942710423E-03
  1.564194224578E-01  1.473985922555E-01  1.564194224966E-01
  1.893957055613E-03  1.893958890657E-03  2.122661030435E-01
  1.564194285449E-01  1.564194235450E-01  1.473985953759E-01
  8.265036020891E-11  7.202134977398E-11  9.078008285769E-11

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.621616073719E-10  3.257515791549E-10 -1.991902177033E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.212266111292                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.103964467973                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.212266111292                                                                                      
     </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">
 -3.187656965709E-03 -1.412501245187E-04 -1.412501237747E-04
 -1.412501234299E-04 -3.187656999431E-03 -1.412501262352E-04
 -1.412501215838E-04 -1.412501244104E-04 -3.187657015824E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="9">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00153808                               "
     y3="   -0.00153808                               "
     z3="   -0.00153808                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35903808                               "
     y3="    1.35903808                               "
     z3="    1.35903808                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00421733                               "
     y3="    2.71742013                               "
     z3="    2.71742013                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.37919344                               "
     y3="    4.07758857                               "
     z3="    4.07758857                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71742013                               "
     y3="    0.00421733                               "
     z3="    2.71742013                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07758857                               "
     y3="    1.37919344                               "
     z3="    4.07758857                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71742013                               "
     y3="    2.71742013                               "
     z3="    0.00421734                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07758857                               "
     y3="    4.07758857                               "
     z3="    1.37919344                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43390929                               "
     y3="    0.01206858                               "
     z3="    0.01206858                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78359071                               "
     y3="    1.34543142                               "
     z3="    1.34543142                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43051135                               "
     y3="    2.68747160                               "
     z3="    2.68747160                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82821454                               "
     y3="    4.00019939                               "
     z3="    4.00019939                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13081077                               "
     y3="    0.00533599                               "
     z3="    2.70774611                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50975389                               "
     y3="    1.35216401                               "
     z3="    4.08668923                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13081077                               "
     y3="    2.70774611                               "
     z3="    0.00533599                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50975389                               "
     y3="    4.08668923                               "
     z3="    1.35216401                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01206858                               "
     y3="    5.43390929                               "
     z3="    0.01206858                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34543142                               "
     y3="    6.78359071                               "
     z3="    1.34543142                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00533599                               "
     y3="    8.13081077                               "
     z3="    2.70774611                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35216401                               "
     y3="    9.50975389                               "
     z3="    4.08668923                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.68747161                               "
     y3="    5.43051135                               "
     z3="    2.68747161                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.00019939                               "
     y3="    6.82821454                               "
     z3="    4.00019939                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70774611                               "
     y3="    8.13081077                               "
     z3="    0.00533599                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.08668923                               "
     y3="    9.50975389                               "
     z3="    1.35216401                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01206858                               "
     y3="    0.01206858                               "
     z3="    5.43390929                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34543142                               "
     y3="    1.34543142                               "
     z3="    6.78359071                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00533599                               "
     y3="    2.70774611                               "
     z3="    8.13081077                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35216401                               "
     y3="    4.08668923                               "
     z3="    9.50975389                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70774611                               "
     y3="    0.00533599                               "
     z3="    8.13081077                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.08668923                               "
     y3="    1.35216401                               "
     z3="    9.50975389                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.68747160                               "
     y3="    2.68747160                               "
     z3="    5.43051135                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.00019939                               "
     y3="    4.00019939                               "
     z3="    6.82821454                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43243541                               "
     y3="    5.43243541                               "
     z3="    0.00212528                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78506459                               "
     y3="    6.78506459                               "
     z3="    1.35537472                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.44961248                               "
     y3="    8.16238634                               "
     z3="    2.69303904                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.76788752                               "
     y3="    9.52446096                               "
     z3="    4.05511365                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.16238634                               "
     y3="    5.44961248                               "
     z3="    2.69303904                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.52446096                               "
     y3="    6.76788752                               "
     z3="    4.05511365                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.13991143                               "
     y3="    8.13991143                               "
     z3="   -0.02169344                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50007987                               "
     y3="    9.50007987                               "
     z3="    1.35328266                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43243541                               "
     y3="    0.00212528                               "
     z3="    5.43243541                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78506459                               "
     y3="    1.35537472                               "
     z3="    6.78506459                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.44961248                               "
     y3="    2.69303904                               "
     z3="    8.16238635                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.76788752                               "
     y3="    4.05511366                               "
     z3="    9.52446096                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.13991143                               "
     y3="   -0.02169344                               "
     z3="    8.13991143                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50007987                               "
     y3="    1.35328267                               "
     z3="    9.50007987                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.16238634                               "
     y3="    2.69303904                               "
     z3="    5.44961248                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.52446096                               "
     y3="    4.05511366                               "
     z3="    6.76788752                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00212528                               "
     y3="    5.43243541                               "
     z3="    5.43243541                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35537472                               "
     y3="    6.78506459                               "
     z3="    6.78506459                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.02169344                               "
     y3="    8.13991143                               "
     z3="    8.13991143                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35328267                               "
     y3="    9.50007987                               "
     z3="    9.50007987                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.69303904                               "
     y3="    5.44961248                               "
     z3="    8.16238635                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.05511366                               "
     y3="    6.76788752                               "
     z3="    9.52446096                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.69303904                               "
     y3="    8.16238635                               "
     z3="    5.44961248                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.05511366                               "
     y3="    9.52446096                               "
     z3="    6.76788752                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16346914                               "
     y3="    5.16346914                               "
     z3="    5.16346914                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05403086                               "
     y3="    7.05403086                               "
     z3="    7.05403086                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.38928546                               "
     y3="    8.21730061                               "
     z3="    8.21730061                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78698865                               "
     y3="    9.53002840                               "
     z3="    9.53002840                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.21730061                               "
     y3="    5.38928546                               "
     z3="    8.21730061                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.53002839                               "
     y3="    6.78698865                               "
     z3="    9.53002839                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.21730061                               "
     y3="    8.21730061                               "
     z3="    5.38928546                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.53002840                               "
     y3="    9.53002840                               "
     z3="    6.78698865                               " />
    <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">-6850.8157367                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0287308                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5977660                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1394121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1740694                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1115929                                                                                          
     </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">-6849.4455484                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0468721                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.3775067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.6638340                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6850.6984914                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8406377                                                                                          
     </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">-6851.3387184                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0379139                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0333553                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2153885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2500458                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0531531                                                                                          
     </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">-6851.2164650                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010817                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0211388                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2160410                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2506984                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0526967                                                                                          
     </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">-6851.2162285                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021119                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2161512                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2508086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0540296                                                                                          
     </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">-6851.2161679                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001621                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007101                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2161603                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2508176                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0540161                                                                                          
     </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">-6851.216160                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.250818                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.320570                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.054016                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  4.052869956307E-02  4.052871197062E-02  4.052871288510E-02
 -4.052869984580E-02 -4.052871177879E-02 -4.052871379932E-02
 -5.273739296657E-02  1.093155896505E-01  1.093155828488E-01
 -2.916760128272E-01 -1.614510936506E-02 -1.614509616052E-02
  1.093156015073E-01 -5.273738587051E-02  1.093155746904E-01
 -1.614510270605E-02 -2.916760290991E-01 -1.614507970931E-02
  1.093156095734E-01  1.093155770566E-01 -5.273737751293E-02
 -1.614508862685E-02 -1.614505725337E-02 -2.916760601404E-01
 -8.683951157509E-03 -3.493942519895E-02 -3.493942613247E-02
  8.683951651858E-03  3.493942554303E-02  3.493942614205E-02
  1.227276794939E-02 -1.245330376657E-04 -1.245202036161E-04
  6.572026525925E-02  2.358103202826E-01  2.358103307069E-01
  3.344584515985E-01  5.342228241597E-02  4.722868952767E-02
 -4.722870355923E-02 -5.342227626195E-02 -3.344584421972E-01
  3.344584714238E-01  4.722869756279E-02  5.342230086234E-02
 -4.722870265257E-02 -3.344584583162E-01 -5.342227921319E-02
 -3.493941529663E-02 -8.683943580785E-03 -3.493943274192E-02
  3.493941602055E-02  8.683942620033E-03  3.493942959459E-02
  5.342228350941E-02  3.344584384144E-01  4.722868475751E-02
 -5.342227851607E-02 -4.722868573382E-02 -3.344584432226E-01
 -1.245782035607E-04  1.227278439865E-02 -1.245902824367E-04
  2.358103439568E-01  6.572033397788E-02  2.358103402029E-01
  4.722870207784E-02  3.344584588923E-01  5.342227979991E-02
 -3.344584722530E-01 -4.722869898105E-02 -5.342230145233E-02
 -3.493942610655E-02 -3.493942469699E-02 -8.683947967357E-03
  3.493942655302E-02  3.493942482581E-02  8.683948578732E-03
  5.342227816874E-02  4.722868592495E-02  3.344584426049E-01
 -5.342228413893E-02 -3.344584372875E-01 -4.722868424399E-02
  4.722870306099E-02  5.342227638784E-02  3.344584418619E-01
 -3.344584519741E-01 -5.342228196907E-02 -4.722869077326E-02
 -1.245790267185E-04 -1.245787222782E-04  1.227278206748E-02
  2.358103306277E-01  2.358103562473E-01  6.572033563750E-02
 -1.252579532467E-01 -1.252579767730E-01  1.773568602259E-01
  1.252579527884E-01  1.252579760563E-01 -1.773568601601E-01
 -2.233395586498E-01 -2.455790830814E-01  1.683192916788E-01
  2.233395444181E-01 -1.683192666152E-01  2.455790719631E-01
 -2.455790486782E-01 -2.233395592287E-01  1.683192897797E-01
 -1.683192723102E-01  2.233395486285E-01  2.455790814898E-01
  1.614509065560E-02  1.614505864476E-02  2.916760590313E-01
 -1.093156101041E-01 -1.093155777453E-01  5.273737791368E-02
 -1.252579462408E-01  1.773568309096E-01 -1.252579682331E-01
  1.252579456012E-01 -1.773568311702E-01  1.252579672474E-01
 -2.233395446026E-01  1.683192676848E-01 -2.455790716709E-01
  2.233395583812E-01  2.455790834239E-01 -1.683192916389E-01
  1.614510318259E-02  2.916760276395E-01  1.614508141901E-02
 -1.093156006933E-01  5.273738638683E-02 -1.093155739709E-01
 -2.455790503312E-01  1.683192671270E-01 -2.233395416678E-01
 -1.683192734055E-01  2.455790747069E-01  2.233395237135E-01
  1.773567941660E-01 -1.252579348922E-01 -1.252579292023E-01
 -1.773567954603E-01  1.252579361301E-01  1.252579300415E-01
  2.916760132416E-01  1.614510759743E-02  1.614509635682E-02
  5.273739386740E-02 -1.093155904328E-01 -1.093155814298E-01
  1.683192706606E-01 -2.233395508198E-01 -2.455790801917E-01
  2.455790492995E-01  2.233395576312E-01 -1.683192878787E-01
  1.683192743068E-01 -2.455790750921E-01 -2.233395247151E-01
  2.455790511148E-01 -1.683192670551E-01  2.233395429744E-01
 -6.322713514412E-02 -6.322713657439E-02 -6.322713855759E-02
  6.322713823483E-02  6.322713666268E-02  6.322713967219E-02
 -6.572026620846E-02 -2.358103195176E-01 -2.358103317611E-01
 -1.227276835794E-02  1.245334444045E-04  1.245205136172E-04
 -2.358103452176E-01 -6.572033339296E-02 -2.358103375967E-01
  1.245791804560E-04 -1.227278331479E-02  1.245901812194E-04
 -2.358103308060E-01 -2.358103573036E-01 -6.572033555345E-02
  1.245785950464E-04  1.245794314084E-04 -1.227278214655E-02
 -5.626595175510E-10 -1.114374504366E-10 -5.971394931443E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.187913234279E-10 -1.996838479116E-09  4.246256885397E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.334458472253                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.157859504831                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.334458472253                                                                                      
     </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">
 -3.228858762433E-03 -1.571129248217E-04 -1.571129291460E-04
 -1.571129272886E-04 -3.228858801628E-03 -1.571129195539E-04
 -1.571129306617E-04 -1.571129214823E-04 -3.228858818795E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="10">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000405                               "
     y3="    0.00000405                               "
     z3="    0.00000405                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35749595                               "
     y3="    1.35749595                               "
     z3="    1.35749595                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00222094                               "
     y3="    2.71633075                               "
     z3="    2.71633075                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36811775                               "
     y3="    4.07556046                               "
     z3="    4.07556046                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71633075                               "
     y3="    0.00222094                               "
     z3="    2.71633075                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07556046                               "
     y3="    1.36811775                               "
     z3="    4.07556046                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71633075                               "
     y3="    2.71633075                               "
     z3="    0.00222094                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07556046                               "
     y3="    4.07556046                               "
     z3="    1.36811775                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43828384                               "
     y3="    0.00529117                               "
     z3="    0.00529117                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.77921616                               "
     y3="    1.35220883                               "
     z3="    1.35220883                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43629251                               "
     y3="    2.70178573                               "
     z3="    2.70178573                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82883423                               "
     y3="    4.01694998                               "
     z3="    4.01694998                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.13986618                               "
     y3="    0.00234969                               "
     z3="    2.71072044                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50677956                               "
     y3="    1.35515031                               "
     z3="    4.07763382                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.13986618                               "
     y3="    2.71072044                               "
     z3="    0.00234969                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50677956                               "
     y3="    4.07763382                               "
     z3="    1.35515031                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00529117                               "
     y3="    5.43828384                               "
     z3="    0.00529117                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.35220883                               "
     y3="    6.77921616                               "
     z3="    1.35220883                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00234969                               "
     y3="    8.13986618                               "
     z3="    2.71072044                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35515031                               "
     y3="    9.50677956                               "
     z3="    4.07763382                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.70178573                               "
     y3="    5.43629251                               "
     z3="    2.70178573                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01694998                               "
     y3="    6.82883423                               "
     z3="    4.01694998                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71072044                               "
     y3="    8.13986618                               "
     z3="    0.00234969                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07763382                               "
     y3="    9.50677956                               "
     z3="    1.35515031                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00529117                               "
     y3="    0.00529117                               "
     z3="    5.43828384                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.35220883                               "
     y3="    1.35220883                               "
     z3="    6.77921616                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00234969                               "
     y3="    2.71072044                               "
     z3="    8.13986618                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35515031                               "
     y3="    4.07763382                               "
     z3="    9.50677956                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71072044                               "
     y3="    0.00234969                               "
     z3="    8.13986618                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07763382                               "
     y3="    1.35515031                               "
     z3="    9.50677956                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.70178573                               "
     y3="    2.70178573                               "
     z3="    5.43629251                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01694998                               "
     y3="    4.01694998                               "
     z3="    6.82883423                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.43080677                               "
     y3="    5.43080677                               "
     z3="    0.00147211                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78669323                               "
     y3="    6.78669323                               "
     z3="    1.35602789                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.44164854                               "
     y3="    8.15047224                               "
     z3="    2.70647868                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77585146                               "
     y3="    9.51102132                               "
     z3="    4.06702776                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15047224                               "
     y3="    5.44164854                               "
     z3="    2.70647868                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51102132                               "
     y3="    6.77585146                               "
     z3="    4.06702776                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14193954                               "
     y3="    8.14193954                               "
     z3="   -0.01061775                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.50116925                               "
     y3="    9.50116925                               "
     z3="    1.35527906                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.43080677                               "
     y3="    0.00147211                               "
     z3="    5.43080677                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78669323                               "
     y3="    1.35602789                               "
     z3="    6.78669323                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.44164854                               "
     y3="    2.70647868                               "
     z3="    8.15047224                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77585146                               "
     y3="    4.06702776                               "
     z3="    9.51102132                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14193954                               "
     y3="   -0.01061775                               "
     z3="    8.14193954                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.50116925                               "
     y3="    1.35527906                               "
     z3="    9.50116925                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15047224                               "
     y3="    2.70647868                               "
     z3="    5.44164854                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51102132                               "
     y3="    4.06702776                               "
     z3="    6.77585146                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00147211                               "
     y3="    5.43080677                               "
     z3="    5.43080677                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35602789                               "
     y3="    6.78669323                               "
     z3="    6.78669323                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.01061775                               "
     y3="    8.14193954                               "
     z3="    8.14193954                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35527906                               "
     y3="    9.50116925                               "
     z3="    9.50116925                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70647868                               "
     y3="    5.44164854                               "
     z3="    8.15047224                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06702776                               "
     y3="    6.77585146                               "
     z3="    9.51102132                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70647868                               "
     y3="    8.15047224                               "
     z3="    5.44164854                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06702776                               "
     y3="    9.51102132                               "
     z3="    6.77585146                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16513476                               "
     y3="    5.16513476                               "
     z3="    5.16513476                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05236524                               "
     y3="    7.05236524                               "
     z3="    7.05236524                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.38866577                               "
     y3="    8.20055002                               "
     z3="    8.20055002                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78120749                               "
     y3="    9.51571427                               "
     z3="    9.51571427                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.20055002                               "
     y3="    5.38866577                               "
     z3="    8.20055002                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.51571427                               "
     y3="    6.78120749                               "
     z3="    9.51571427                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.20055002                               "
     y3="    8.20055002                               "
     z3="    5.38866577                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.51571427                               "
     y3="    9.51571427                               "
     z3="    6.78120749                               " />
    <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">-6851.2767463                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0169019                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3631100                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2835478                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3182051                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0434366                                                                                          
     </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">-6850.7043469                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0263125                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.3774803                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1216705                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.1563278                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2187071                                                                                          
     </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">-6851.3543825                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0207194                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0219097                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3101198                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3447771                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0795453                                                                                          
     </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">-6851.3104684                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007338                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0137855                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3103223                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3449797                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0787131                                                                                          
     </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">-6851.3103891                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006061                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013579                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3103623                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3450196                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0776451                                                                                          
     </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">-6851.3103678                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003868                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3103652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3450226                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0777739                                                                                          
     </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">-6851.310365                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.345023                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.294214                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.077774                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -4.702290575103E-04 -4.702250313156E-04 -4.702274885979E-04
  4.702289499445E-04  4.702249600034E-04  4.702274014137E-04
 -2.688400210198E-03  5.373370059893E-02  5.373369615375E-02
 -1.268537651698E-02  1.093418445154E-03  1.093424349436E-03
  5.373370193736E-02 -2.688393491232E-03  5.373369032551E-02
  1.093421378797E-03 -1.268538701348E-02  1.093422302390E-03
  5.373370190531E-02  5.373369081746E-02 -2.688394367103E-03
  1.093438809538E-03  1.093429117911E-03 -1.268539557325E-02
 -5.922548688143E-02  4.987596488096E-02  4.987596504013E-02
  5.922548698491E-02 -4.987596483824E-02 -4.987596568264E-02
 -1.121710464625E-01 -7.553076164270E-02 -7.553075239834E-02
 -1.051552427392E-01  1.005721672969E-01  1.005721599816E-01
  4.605479037049E-02  5.467491943144E-02 -8.771666998905E-03
  8.771646024142E-03 -5.467489755419E-02 -4.605480439903E-02
  4.605479109824E-02 -8.771659900679E-03  5.467492539460E-02
  8.771641505052E-03 -4.605480858015E-02 -5.467490201963E-02
  4.987595433515E-02 -5.922545151523E-02  4.987595641120E-02
 -4.987595321877E-02  5.922545037048E-02 -4.987595536945E-02
  5.467489156671E-02  4.605479394159E-02 -8.771655504460E-03
 -5.467489519534E-02  8.771650371705E-03 -4.605479834986E-02
 -7.553077659047E-02 -1.121710424046E-01 -7.553075813586E-02
  1.005721592457E-01 -1.051552161875E-01  1.005721639938E-01
 -8.771640776527E-03  4.605480948810E-02  5.467490074039E-02
 -4.605479128418E-02  8.771659741124E-03 -5.467492464413E-02
  4.987595853835E-02  4.987596112037E-02 -5.922546027045E-02
 -4.987595801505E-02 -4.987596023879E-02  5.922545993179E-02
  5.467489508211E-02 -8.771650239552E-03  4.605479844335E-02
 -5.467489170552E-02 -4.605479331927E-02  8.771654196135E-03
 -8.771645554933E-03  5.467489764970E-02  4.605480449359E-02
 -4.605478936140E-02 -5.467491998070E-02  8.771666180187E-03
 -7.553076074785E-02 -7.553075815439E-02 -1.121710487390E-01
  1.005721565291E-01  1.005721743262E-01 -1.051552156955E-01
 -3.319229981967E-02 -3.319230501094E-02  7.616872248927E-02
  3.319230019662E-02  3.319230428907E-02 -7.616872350198E-02
 -4.983678933374E-02  7.209560436012E-03 -3.508228847724E-02
  4.983677806599E-02  3.508229975580E-02 -7.209563640205E-03
  7.209569004116E-03 -4.983678454302E-02 -3.508229008149E-02
  3.508229718783E-02  4.983677952401E-02 -7.209553655816E-03
 -1.093437173740E-03 -1.093427928843E-03  1.268539428688E-02
 -5.373370237983E-02 -5.373369171215E-02  2.688394270210E-03
 -3.319229224678E-02  7.616871309649E-02 -3.319230057527E-02
  3.319229211128E-02 -7.616871282663E-02  3.319230066930E-02
 -4.983677847344E-02 -3.508230075638E-02  7.209563932567E-03
  4.983678951846E-02 -7.209559843032E-03  3.508228816919E-02
 -1.093421762974E-03  1.268538709373E-02 -1.093422221889E-03
 -5.373370185125E-02  2.688393468207E-03 -5.373369028249E-02
  7.209571524929E-03 -3.508229083611E-02 -4.983677751379E-02
  3.508229709989E-02 -7.209555241764E-03  4.983677306502E-02
  7.616868425104E-02 -3.319231023166E-02 -3.319229875292E-02
 -7.616868425232E-02  3.319231014929E-02  3.319229834024E-02
  1.268537805105E-02 -1.093419208824E-03 -1.093423526489E-03
  2.688399973320E-03 -5.373370014045E-02 -5.373369607376E-02
 -3.508229780038E-02 -4.983677919213E-02  7.209553669564E-03
 -7.209568911603E-03  4.983678302505E-02  3.508229036824E-02
 -3.508229711321E-02  7.209555246255E-03 -4.983677300986E-02
 -7.209571285424E-03  3.508229071847E-02  4.983677771772E-02
 -2.667893564575E-03 -2.667911520132E-03 -2.667890615325E-03
  2.667894049850E-03  2.667911684933E-03  2.667890748959E-03
  1.051552430530E-01 -1.005721672702E-01 -1.005721596763E-01
  1.121710457256E-01  7.553076120901E-02  7.553075265537E-02
 -1.005721602204E-01  1.051552158317E-01 -1.005721650498E-01
  7.553077524421E-02  1.121710432056E-01  7.553075723765E-02
 -1.005721559548E-01 -1.005721741451E-01  1.051552159214E-01
  7.553076061741E-02  7.553075832219E-02  1.121710481404E-01
 -4.644766530074E-10 -4.072448269947E-10 -4.495655989943E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  3.008936759351E-09 -1.293010143755E-09 -5.719177418078E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.112171048739                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.542437077391E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.112171048739                                                                                      
     </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">
 -3.204253629850E-03 -1.433535224786E-04 -1.433535271369E-04
 -1.433535195738E-04 -3.204253658639E-03 -1.433535261640E-04
 -1.433535223789E-04 -1.433535241515E-04 -3.204253674034E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="11">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00017177                               "
     y3="   -0.00017177                               "
     z3="   -0.00017177                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35767177                               "
     y3="    1.35767177                               "
     z3="    1.35767177                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00209895                               "
     y3="    2.72211733                               "
     z3="    2.72211733                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36767737                               "
     y3="    4.07584206                               "
     z3="    4.07584206                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.72211733                               "
     y3="    0.00209895                               "
     z3="    2.72211733                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07584206                               "
     y3="    1.36767737                               "
     z3="    4.07584206                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.72211733                               "
     y3="    2.72211733                               "
     z3="    0.00209895                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07584207                               "
     y3="    4.07584206                               "
     z3="    1.36767737                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43164660                               "
     y3="    0.01113331                               "
     z3="    0.01113331                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78585340                               "
     y3="    1.34636669                               "
     z3="    1.34636669                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.42392635                               "
     y3="    2.69260768                               "
     z3="    2.69260768                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81763359                               "
     y3="    4.02624579                               "
     z3="    4.02624579                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14400987                               "
     y3="    0.00839102                               "
     z3="    2.70954739                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50795261                               "
     y3="    1.34910898                               "
     z3="    4.07349013                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14400987                               "
     y3="    2.70954739                               "
     z3="    0.00839102                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50795261                               "
     y3="    4.07349013                               "
     z3="    1.34910898                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.01113331                               "
     y3="    5.43164660                               "
     z3="    0.01113331                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34636669                               "
     y3="    6.78585340                               "
     z3="    1.34636669                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00839101                               "
     y3="    8.14400987                               "
     z3="    2.70954739                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.34910899                               "
     y3="    9.50795261                               "
     z3="    4.07349013                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69260768                               "
     y3="    5.42392635                               "
     z3="    2.69260768                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02624579                               "
     y3="    6.81763359                               "
     z3="    4.02624579                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70954739                               "
     y3="    8.14400987                               "
     z3="    0.00839102                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07349013                               "
     y3="    9.50795261                               "
     z3="    1.34910898                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.01113331                               "
     y3="    0.01113331                               "
     z3="    5.43164660                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34636669                               "
     y3="    1.34636669                               "
     z3="    6.78585340                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00839101                               "
     y3="    2.70954739                               "
     z3="    8.14400987                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.34910899                               "
     y3="    4.07349013                               "
     z3="    9.50795261                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70954739                               "
     y3="    0.00839102                               "
     z3="    8.14400987                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07349013                               "
     y3="    1.34910898                               "
     z3="    9.50795261                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69260768                               "
     y3="    2.69260768                               "
     z3="    5.42392635                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02624579                               "
     y3="    4.02624579                               "
     z3="    6.81763359                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42742029                               "
     y3="    5.42742029                               "
     z3="    0.00960193                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.79007971                               "
     y3="    6.79007971                               "
     z3="    1.34789807                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43701468                               "
     y3="    8.15220988                               "
     z3="    2.70166096                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.78048532                               "
     y3="    9.51583904                               "
     z3="    4.06529011                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15220989                               "
     y3="    5.43701468                               "
     z3="    2.70166096                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51583904                               "
     y3="    6.78048532                               "
     z3="    4.06529012                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14165793                               "
     y3="    8.14165794                               "
     z3="   -0.01017737                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49538267                               "
     y3="    9.49538267                               "
     z3="    1.35540105                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42742030                               "
     y3="    0.00960193                               "
     z3="    5.42742030                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.79007970                               "
     y3="    1.34789807                               "
     z3="    6.79007971                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43701468                               "
     y3="    2.70166096                               "
     z3="    8.15220989                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.78048532                               "
     y3="    4.06529012                               "
     z3="    9.51583904                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14165794                               "
     y3="   -0.01017737                               "
     z3="    8.14165794                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49538267                               "
     y3="    1.35540105                               "
     z3="    9.49538267                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15220989                               "
     y3="    2.70166096                               "
     z3="    5.43701468                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51583904                               "
     y3="    4.06529012                               "
     z3="    6.78048532                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00960193                               "
     y3="    5.42742029                               "
     z3="    5.42742030                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.34789807                               "
     y3="    6.79007971                               "
     z3="    6.79007970                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.01017737                               "
     y3="    8.14165794                               "
     z3="    8.14165794                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35540105                               "
     y3="    9.49538267                               "
     z3="    9.49538267                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70166096                               "
     y3="    5.43701468                               "
     z3="    8.15220988                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06529011                               "
     y3="    6.78048532                               "
     z3="    9.51583904                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70166096                               "
     y3="    8.15220988                               "
     z3="    5.43701468                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06529011                               "
     y3="    9.51583904                               "
     z3="    6.78048532                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16471582                               "
     y3="    5.16471581                               "
     z3="    5.16471582                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05278418                               "
     y3="    7.05278419                               "
     z3="    7.05278418                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39986641                               "
     y3="    8.19125421                               "
     z3="    8.19125421                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.79357365                               "
     y3="    9.52489232                               "
     z3="    9.52489232                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19125421                               "
     y3="    5.39986641                               "
     z3="    8.19125421                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52489232                               "
     y3="    6.79357365                               "
     z3="    9.52489232                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19125421                               "
     y3="    8.19125421                               "
     z3="    5.39986641                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52489232                               "
     y3="    9.52489232                               "
     z3="    6.79357365                               " />
    <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">53503
    </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">-6851.2732218                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0232829                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1438620                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2994086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3340659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0666288                                                                                          
     </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">-6851.2243611                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0214841                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1811976                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.2831617                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3178190                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1466136                                                                                          
     </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">-6851.3186533                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0131821                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0170765                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3098140                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3444713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0980415                                                                                          
     </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">-6851.3099134                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004384                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0055427                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3098775                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3445348                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0975108                                                                                          
     </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">-6851.3098951                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002219                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044178                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3098873                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3445446                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0974383                                                                                          
     </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">-6851.3098923                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001596                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006519                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3098900                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3445473                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0969739                                                                                          
     </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">-6851.309890                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.344547                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.355155                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.096974                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
 -5.798649480340E-02 -5.798651519121E-02 -5.798651132590E-02
  5.798649270117E-02  5.798651669991E-02  5.798650938214E-02
 -2.447048888868E-02 -3.851682579654E-02 -3.851682606382E-02
 -1.390775959060E-02 -3.478235627695E-02 -3.478238150347E-02
 -3.851684532106E-02 -2.447053449367E-02 -3.851681991285E-02
 -3.478237272240E-02 -1.390771250688E-02 -3.478235107366E-02
 -3.851682590015E-02 -3.851681057226E-02 -2.447052193545E-02
 -3.478239618319E-02 -3.478236308710E-02 -1.390769173872E-02
  1.467313802491E-02 -8.867145779951E-02 -8.867145495085E-02
 -1.467314039766E-02  8.867145379874E-02  8.867145547809E-02
  2.064645943681E-01  4.789329197785E-02  4.789327739137E-02
  2.727891036978E-03 -1.695121329711E-01 -1.695120916702E-01
  3.579131375713E-02 -8.508793197463E-02 -4.123607379764E-02
  4.123608134650E-02  8.508793475191E-02 -3.579128633780E-02
  3.579130702175E-02 -4.123606867639E-02 -8.508794456182E-02
  4.123608244587E-02 -3.579128802181E-02  8.508791768079E-02
 -8.867147735279E-02  1.467307275755E-02 -8.867148376789E-02
  8.867147147034E-02 -1.467307033104E-02  8.867147742632E-02
 -8.508792263287E-02  3.579128256303E-02 -4.123609044562E-02
  8.508792946705E-02  4.123608219780E-02 -3.579127461625E-02
  4.789335819649E-02  2.064645607370E-01  4.789330537242E-02
 -1.695121144255E-01  2.727823869842E-03 -1.695121038730E-01
 -4.123608105954E-02  3.579128711441E-02 -8.508792057962E-02
 -3.579130300261E-02  4.123606996082E-02  8.508793901394E-02
 -8.867147080440E-02 -8.867148218973E-02  1.467307520895E-02
  8.867147093143E-02  8.867147900665E-02 -1.467307417867E-02
 -8.508792807957E-02 -4.123608639051E-02  3.579127684621E-02
  8.508792298234E-02 -3.579128409124E-02  4.123609470745E-02
 -4.123608510094E-02 -8.508793538765E-02  3.579128438978E-02
 -3.579130955424E-02  8.508793306103E-02  4.123607208331E-02
  4.789332926098E-02  4.789331921527E-02  2.064646245928E-01
 -1.695121218083E-01 -1.695121531038E-01  2.727862018388E-03
  2.640097956302E-02  2.640098617585E-02 -6.324660884413E-02
 -2.640097851664E-02 -2.640098387111E-02  6.324660837403E-02
  3.407172303483E-02 -2.729885151667E-02  2.308767390092E-02
 -3.407169544336E-02 -2.308770509359E-02  2.729884526792E-02
 -2.729887367591E-02  3.407171932285E-02  2.308769826655E-02
 -2.308767064756E-02 -3.407174191919E-02  2.729885161568E-02
  3.478239040529E-02  3.478236119983E-02  1.390769409498E-02
  3.851682594502E-02  3.851681658092E-02  2.447051972798E-02
  2.640091991346E-02 -6.324657128148E-02  2.640097613199E-02
 -2.640092285700E-02  6.324657652461E-02 -2.640096935211E-02
  3.407170191472E-02  2.308770396679E-02 -2.729885320609E-02
 -3.407171734868E-02  2.729884773434E-02 -2.308767818311E-02
  3.478237023083E-02  1.390771030486E-02  3.478236041438E-02
  3.851684199223E-02  2.447053453504E-02  3.851682394457E-02
 -2.729888087238E-02  2.308769113758E-02  3.407168422459E-02
 -2.308768364085E-02  2.729883473008E-02 -3.407170177330E-02
 -6.324651193063E-02  2.640098511260E-02  2.640095165302E-02
  6.324650998780E-02 -2.640098378409E-02 -2.640095505297E-02
  1.390775038729E-02  3.478236199611E-02  3.478238286820E-02
  2.447049281165E-02  3.851682138136E-02  3.851682604888E-02
  2.308767426407E-02  3.407174125535E-02 -2.729884986661E-02
  2.729887514866E-02 -3.407171591497E-02 -2.308770230225E-02
  2.308767195434E-02 -2.729883231834E-02  3.407169153269E-02
  2.729888060507E-02 -2.308769071664E-02 -3.407168204655E-02
  6.494104890641E-02  6.494109674597E-02  6.494107554153E-02
 -6.494105529680E-02 -6.494110043420E-02 -6.494107808040E-02
 -2.727893975591E-03  1.695121335937E-01  1.695120935683E-01
 -2.064645868148E-01 -4.789329162769E-02 -4.789327648150E-02
  1.695121115628E-01 -2.727819892454E-03  1.695121045892E-01
 -4.789334515217E-02 -2.064645703074E-01 -4.789330635293E-02
  1.695121204690E-01  1.695121552335E-01 -2.727866529664E-03
 -4.789332052065E-02 -4.789330920009E-02 -2.064646115088E-01
  1.746599173175E-09  2.578909365165E-09  1.693233561634E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.668812476454E-10  1.108206862314E-08 -6.863045535721E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.206464624593                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.712753781473E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.206464624593                                                                                      
     </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">
 -3.196575316985E-03 -9.429127995926E-05 -9.429127086013E-05
 -9.429128115750E-05 -3.196575357562E-03 -9.429126373842E-05
 -9.429127080571E-05 -9.429126206198E-05 -3.196575372697E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="12">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00008376                               "
     y3="   -0.00008376                               "
     z3="   -0.00008376                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35758376                               "
     y3="    1.35758376                               "
     z3="    1.35758376                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00216001                               "
     y3="    2.71922072                               "
     z3="    2.71922072                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36789781                               "
     y3="    4.07570110                               "
     z3="    4.07570110                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.71922072                               "
     y3="    0.00216001                               "
     z3="    2.71922072                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07570110                               "
     y3="    1.36789781                               "
     z3="    4.07570110                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.71922072                               "
     y3="    2.71922072                               "
     z3="    0.00216001                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07570110                               "
     y3="    4.07570110                               "
     z3="    1.36789781                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43496903                               "
     y3="    0.00820888                               "
     z3="    0.00820888                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78253097                               "
     y3="    1.34929112                               "
     z3="    1.34929112                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43011654                               "
     y3="    2.69720198                               "
     z3="    2.69720198                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.82324034                               "
     y3="    4.02159255                               "
     z3="    4.02159255                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14193564                               "
     y3="    0.00536688                               "
     z3="    2.71013459                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50736541                               "
     y3="    1.35213312                               "
     z3="    4.07556436                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14193564                               "
     y3="    2.71013459                               "
     z3="    0.00536688                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50736541                               "
     y3="    4.07556436                               "
     z3="    1.35213312                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00820888                               "
     y3="    5.43496903                               "
     z3="    0.00820888                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34929112                               "
     y3="    6.78253097                               "
     z3="    1.34929112                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00536688                               "
     y3="    8.14193564                               "
     z3="    2.71013459                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35213312                               "
     y3="    9.50736541                               "
     z3="    4.07556436                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69720198                               "
     y3="    5.43011654                               "
     z3="    2.69720198                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.02159255                               "
     y3="    6.82324034                               "
     z3="    4.02159255                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.71013459                               "
     y3="    8.14193564                               "
     z3="    0.00536688                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07556436                               "
     y3="    9.50736541                               "
     z3="    1.35213312                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00820888                               "
     y3="    0.00820888                               "
     z3="    5.43496903                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34929112                               "
     y3="    1.34929112                               "
     z3="    6.78253097                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00536688                               "
     y3="    2.71013459                               "
     z3="    8.14193564                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35213312                               "
     y3="    4.07556436                               "
     z3="    9.50736541                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.71013459                               "
     y3="    0.00536688                               "
     z3="    8.14193564                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07556436                               "
     y3="    1.35213312                               "
     z3="    9.50736541                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69720198                               "
     y3="    2.69720198                               "
     z3="    5.43011654                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.02159255                               "
     y3="    4.02159255                               "
     z3="    6.82324034                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42911548                               "
     y3="    5.42911548                               "
     z3="    0.00553235                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78838452                               "
     y3="    6.78838452                               "
     z3="    1.35196765                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43933427                               "
     y3="    8.15134006                               "
     z3="    2.70407259                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77816573                               "
     y3="    9.51342741                               "
     z3="    4.06615994                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15134006                               "
     y3="    5.43933427                               "
     z3="    2.70407259                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51342741                               "
     y3="    6.77816573                               "
     z3="    4.06615994                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14179890                               "
     y3="    8.14179890                               "
     z3="   -0.01039781                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49827928                               "
     y3="    9.49827928                               "
     z3="    1.35533999                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42911548                               "
     y3="    0.00553235                               "
     z3="    5.42911548                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78838452                               "
     y3="    1.35196765                               "
     z3="    6.78838452                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43933427                               "
     y3="    2.70407259                               "
     z3="    8.15134006                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77816573                               "
     y3="    4.06615994                               "
     z3="    9.51342741                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14179890                               "
     y3="   -0.01039781                               "
     z3="    8.14179890                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49827928                               "
     y3="    1.35533999                               "
     z3="    9.49827928                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15134006                               "
     y3="    2.70407259                               "
     z3="    5.43933427                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51342741                               "
     y3="    4.06615994                               "
     z3="    6.77816573                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00553235                               "
     y3="    5.42911548                               "
     z3="    5.42911548                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35196765                               "
     y3="    6.78838452                               "
     z3="    6.78838452                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.01039781                               "
     y3="    8.14179890                               "
     z3="    8.14179890                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35533999                               "
     y3="    9.49827928                               "
     z3="    9.49827928                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70407259                               "
     y3="    5.43933427                               "
     z3="    8.15134006                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06615994                               "
     y3="    6.77816573                               "
     z3="    9.51342741                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70407259                               "
     y3="    8.15134006                               "
     z3="    5.43933427                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06615994                               "
     y3="    9.51342741                               "
     z3="    6.77816573                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16492553                               "
     y3="    5.16492553                               "
     z3="    5.16492553                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05257447                               "
     y3="    7.05257447                               "
     z3="    7.05257447                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39425966                               "
     y3="    8.19590745                               "
     z3="    8.19590745                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78738346                               "
     y3="    9.52029802                               "
     z3="    9.52029802                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19590745                               "
     y3="    5.39425966                               "
     z3="    8.19590745                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52029802                               "
     y3="    6.78738346                               "
     z3="    9.52029802                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19590745                               "
     y3="    8.19590745                               "
     z3="    5.39425966                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52029802                               "
     y3="    9.52029802                               "
     z3="    6.78738346                               " />
    <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">-6851.3136788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0115556                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0733286                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3228735                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3575308                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1020952                                                                                          
     </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">-6851.3038810                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0109756                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0966612                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3187368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3533941                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0614644                                                                                          
     </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">-6851.3277043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0068032                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0076941                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3254687                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3601260                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0862345                                                                                          
     </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">-6851.3254932                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026643                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3254842                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3601415                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0864041                                                                                          
     </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">-6851.3254883                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001039                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022097                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3254865                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3601438                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0864345                                                                                          
     </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">-6851.3254877                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000771                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003263                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3254872                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3601445                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0866688                                                                                          
     </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">-6851.325487                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.360144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.317012                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.086669                                                                                           
     </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">
 -2.962407744162E-02 -2.962409399547E-02 -2.962408661670E-02
  2.962407620111E-02  2.962409268885E-02  2.962408701974E-02
 -1.416045567063E-02  3.055438312789E-03  3.055435500649E-03
 -1.353609116335E-02 -1.717249459923E-02 -1.717248800122E-02
  3.055427205603E-03 -1.416047060860E-02  3.055446624843E-03
 -1.717249992415E-02 -1.353607579618E-02 -1.717249027193E-02
  3.055432952272E-03  3.055453321830E-03 -1.416046081402E-02
 -1.717251196748E-02 -1.717250308596E-02 -1.353605924379E-02
 -3.188986845048E-02 -1.612202283212E-02 -1.612202370571E-02
  3.188986739756E-02  1.612202031539E-02  1.612202419481E-02
  4.850510682608E-02 -1.695411344389E-02 -1.695410891655E-02
 -5.113827428036E-02 -4.955916559554E-02 -4.955914491426E-02
  4.235503206562E-02 -1.682228391071E-02 -2.450592343012E-02
  2.450593322957E-02  1.682227988803E-02 -4.235501234999E-02
  4.235502012047E-02 -2.450592007199E-02 -1.682229021189E-02
  2.450593162108E-02 -4.235500442227E-02  1.682229252037E-02
 -1.612202971440E-02 -3.188989836394E-02 -1.612202952861E-02
  1.612203097150E-02  3.188989945681E-02  1.612202608663E-02
 -1.682227668332E-02  4.235502751049E-02 -2.450594419857E-02
  1.682228115687E-02  2.450593589984E-02 -4.235501618800E-02
 -1.695411229852E-02  4.850509103151E-02 -1.695411498851E-02
 -4.955915381074E-02 -5.113828935752E-02 -4.955910532260E-02
 -2.450593028839E-02  4.235500148960E-02 -1.682229292455E-02
 -4.235501810611E-02  2.450592207578E-02  1.682228949116E-02
 -1.612203311104E-02 -1.612202962579E-02 -3.188990225282E-02
  1.612203362031E-02  1.612203018318E-02  3.188990228581E-02
 -1.682227880419E-02 -2.450593402847E-02  4.235501773239E-02
  1.682227275102E-02 -4.235502931666E-02  2.450593296057E-02
 -2.450593660321E-02 -1.682228172191E-02  4.235500970691E-02
 -4.235503254176E-02  1.682227201037E-02  2.450592104378E-02
 -1.695411575589E-02 -1.695411974596E-02  4.850510636004E-02
 -4.955915647517E-02 -4.955916149179E-02 -5.113826490060E-02
 -4.353225335242E-03 -4.353213985467E-03  1.058216793085E-02
  4.353223954255E-03  4.353218805592E-03 -1.058217396893E-02
 -6.998406128707E-03 -6.233871886830E-03 -9.558108958411E-03
  6.998412470887E-03  9.558100363668E-03  6.233874517727E-03
 -6.233877819496E-03 -6.998398101203E-03 -9.558093330256E-03
  9.558107111625E-03  6.998393014781E-03  6.233870735082E-03
  1.717250981849E-02  1.717250045985E-02  1.353606022019E-02
 -3.055435966489E-03 -3.055447505220E-03  1.416046436522E-02
 -4.353232361002E-03  1.058217051404E-02 -4.353213380097E-03
  4.353230870750E-03 -1.058217102839E-02  4.353210982628E-03
 -6.998409226924E-03 -9.558098466883E-03 -6.233876257280E-03
  6.998406932460E-03  6.233872003893E-03  9.558110350458E-03
  1.717250140635E-02  1.353607356634E-02  1.717249126830E-02
 -3.055426744585E-03  1.416047031925E-02 -3.055447420019E-03
 -6.233893372985E-03 -9.558105555974E-03 -6.998400954050E-03
  9.558099296738E-03  6.233860244944E-03  6.998406473368E-03
  1.058219768863E-02 -4.353222628455E-03 -4.353217392406E-03
 -1.058219853981E-02  4.353223699547E-03  4.353218493534E-03
  1.353608970064E-02  1.717249423593E-02  1.717248764730E-02
  1.416045671711E-02 -3.055438212023E-03 -3.055434819386E-03
 -9.558107648689E-03 -6.998392751510E-03 -6.233870708754E-03
  6.233886497456E-03  6.998402088343E-03  9.558104848178E-03
 -9.558099833812E-03 -6.233861280654E-03 -6.998405622601E-03
  6.233893637706E-03  9.558105906251E-03  6.998400122501E-03
  3.103800845065E-02  3.103802751911E-02  3.103799065290E-02
 -3.103800874466E-02 -3.103803134487E-02 -3.103799000052E-02
  5.113827309534E-02  4.955916581804E-02  4.955914600098E-02
 -4.850510596806E-02  1.695411356376E-02  1.695411027379E-02
  4.955915419741E-02  5.113829345195E-02  4.955910611829E-02
  1.695411454093E-02 -4.850509200505E-02  1.695411758428E-02
  4.955915833418E-02  4.955915796333E-02  5.113826416415E-02
  1.695411720003E-02  1.695411946894E-02 -4.850510688253E-02
  7.481563525396E-10  1.299262499350E-09  5.260077424171E-10

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  8.007600138136E-09 -8.275248560021E-09 -3.672233743179E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.511382934519E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.252301134110E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.511382934519E-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">
 -3.221136160610E-03 -1.216587205251E-04 -1.216587187518E-04
 -1.216587228208E-04 -3.221136188028E-03 -1.216587194913E-04
 -1.216587204246E-04 -1.216587183965E-04 -3.221136200618E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="13">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00318727                               "
     y3="   -0.00318727                               "
     z3="   -0.00318727                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.36068727                               "
     y3="    1.36068727                               "
     z3="    1.36068727                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00066778                               "
     y3="    2.72086911                               "
     z3="    2.72086911                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36639682                               "
     y3="    4.07399037                               "
     z3="    4.07399037                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.72086911                               "
     y3="    0.00066778                               "
     z3="    2.72086911                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07399037                               "
     y3="    1.36639682                               "
     z3="    4.07399037                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.72086911                               "
     y3="    2.72086911                               "
     z3="    0.00066778                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07399037                               "
     y3="    4.07399037                               "
     z3="    1.36639683                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43014338                               "
     y3="    0.00788719                               "
     z3="    0.00788719                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78735662                               "
     y3="    1.34961281                               "
     z3="    1.34961281                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43228424                               "
     y3="    2.69333556                               "
     z3="    2.69333556                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81537366                               "
     y3="    4.01860885                               "
     z3="    4.01860885                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14726917                               "
     y3="    0.00501865                               "
     z3="    2.70733065                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.51016935                               "
     y3="    1.35248135                               "
     z3="    4.07023084                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14726916                               "
     y3="    2.70733065                               "
     z3="    0.00501865                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.51016935                               "
     y3="    4.07023084                               "
     z3="    1.35248135                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00788719                               "
     y3="    5.43014338                               "
     z3="    0.00788719                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34961281                               "
     y3="    6.78735662                               "
     z3="    1.34961281                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00501865                               "
     y3="    8.14726917                               "
     z3="    2.70733065                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35248135                               "
     y3="    9.51016935                               "
     z3="    4.07023084                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69333556                               "
     y3="    5.43228424                               "
     z3="    2.69333556                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01860885                               "
     y3="    6.81537366                               "
     z3="    4.01860885                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70733065                               "
     y3="    8.14726916                               "
     z3="    0.00501865                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07023084                               "
     y3="    9.51016935                               "
     z3="    1.35248135                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00788719                               "
     y3="    0.00788719                               "
     z3="    5.43014338                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34961281                               "
     y3="    1.34961281                               "
     z3="    6.78735662                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00501865                               "
     y3="    2.70733065                               "
     z3="    8.14726916                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35248135                               "
     y3="    4.07023083                               "
     z3="    9.51016935                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70733065                               "
     y3="    0.00501865                               "
     z3="    8.14726916                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07023084                               "
     y3="    1.35248135                               "
     z3="    9.51016935                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69333556                               "
     y3="    2.69333556                               "
     z3="    5.43228424                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01860885                               "
     y3="    4.01860885                               "
     z3="    6.81537366                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42788557                               "
     y3="    5.42788557                               "
     z3="    0.00849856                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78961443                               "
     y3="    6.78961443                               "
     z3="    1.34900144                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43754362                               "
     y3="    8.15109563                               "
     z3="    2.70197494                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77995638                               "
     y3="    9.51552506                               "
     z3="    4.06640437                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15109563                               "
     y3="    5.43754363                               "
     z3="    2.70197494                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51552506                               "
     y3="    6.77995637                               "
     z3="    4.06640437                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14350963                               "
     y3="    8.14350963                               "
     z3="   -0.00889683                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49663089                               "
     y3="    9.49663089                               "
     z3="    1.35683222                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42788557                               "
     y3="    0.00849856                               "
     z3="    5.42788557                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78961443                               "
     y3="    1.34900144                               "
     z3="    6.78961443                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43754363                               "
     y3="    2.70197494                               "
     z3="    8.15109563                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77995638                               "
     y3="    4.06640437                               "
     z3="    9.51552506                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14350963                               "
     y3="   -0.00889682                               "
     z3="    8.14350963                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49663089                               "
     y3="    1.35683222                               "
     z3="    9.49663089                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15109563                               "
     y3="    2.70197494                               "
     z3="    5.43754363                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51552506                               "
     y3="    4.06640437                               "
     z3="    6.77995637                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00849856                               "
     y3="    5.42788557                               "
     z3="    5.42788557                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.34900144                               "
     y3="    6.78961443                               "
     z3="    6.78961443                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00889682                               "
     y3="    8.14350963                               "
     z3="    8.14350963                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35683222                               "
     y3="    9.49663089                               "
     z3="    9.49663089                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70197494                               "
     y3="    5.43754363                               "
     z3="    8.15109563                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06640437                               "
     y3="    6.77995637                               "
     z3="    9.51552506                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70197494                               "
     y3="    8.15109563                               "
     z3="    5.43754363                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06640437                               "
     y3="    9.51552506                               "
     z3="    6.77995637                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16803828                               "
     y3="    5.16803828                               "
     z3="    5.16803828                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.04946172                               "
     y3="    7.04946172                               "
     z3="    7.04946172                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.40212634                               "
     y3="    8.19889115                               "
     z3="    8.19889115                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78521576                               "
     y3="    9.52416444                               "
     z3="    9.52416444                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19889115                               "
     y3="    5.40212634                               "
     z3="    8.19889115                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52416445                               "
     y3="    6.78521576                               "
     z3="    9.52416444                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19889115                               "
     y3="    8.19889115                               "
     z3="    5.40212634                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52416444                               "
     y3="    9.52416444                               "
     z3="    6.78521576                               " />
    <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">-6851.2990708                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0041417                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0518328                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3240270                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3586843                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0693875                                                                                          
     </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">-6851.2992931                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0074433                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1066629                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3179918                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3526492                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1024439                                                                                          
     </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">-6851.3288172                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0045572                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044544                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3264144                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3610717                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0834720                                                                                          
     </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">-6851.3264462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001775                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025824                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3264347                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3610921                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0836989                                                                                          
     </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">-6851.3264397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000664                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006929                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3264375                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3610948                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0841026                                                                                          
     </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">-6851.326437                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.361095                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.429041                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.084103                                                                                           
     </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">
  2.811055383442E-02  2.811063589170E-02  2.811062727486E-02
 -2.811055145061E-02 -2.811062437930E-02 -2.811063290708E-02
  4.461081935292E-02 -2.438243163517E-02 -2.438242397181E-02
  2.673949952117E-02  1.010896535054E-03  1.010918421950E-03
 -2.438241985527E-02  4.461084021371E-02 -2.438245695942E-02
  1.010907939456E-03  2.673946616703E-02  1.010904679794E-03
 -2.438244088093E-02 -2.438246066316E-02  4.461084112191E-02
  1.010945720846E-03  1.010911060133E-03  2.673946448126E-02
  1.971123310046E-02  6.615846361113E-02  6.615847558564E-02
 -1.971122972112E-02 -6.615846030043E-02 -6.615847779721E-02
 -5.061750390649E-02 -7.641013372922E-03 -7.641010199721E-03
  7.898546069509E-02 -3.770663267070E-03 -3.770751356909E-03
 -2.154449986959E-02 -1.779999574754E-02  1.651832864719E-02
 -1.651833788034E-02  1.780001509919E-02  2.154447637188E-02
 -2.154445972414E-02  1.651832535940E-02 -1.779997208244E-02
 -1.651833630699E-02  2.154449914945E-02  1.779998164334E-02
  6.615849659987E-02  1.971122507152E-02  6.615849315241E-02
 -6.615849446496E-02 -1.971123252002E-02 -6.615849170091E-02
 -1.779996266504E-02 -2.154451552428E-02  1.651832860230E-02
  1.779998521243E-02 -1.651833966747E-02  2.154449516499E-02
 -7.640989016177E-03 -5.061748208731E-02 -7.640983254458E-03
 -3.770682195703E-03  7.898553315247E-02 -3.770794457594E-03
  1.651833522186E-02 -2.154449249218E-02 -1.779997271018E-02
  2.154446438977E-02 -1.651832479702E-02  1.779996939955E-02
  6.615851392134E-02  6.615850949409E-02  1.971129442090E-02
 -6.615851289563E-02 -6.615850451593E-02 -1.971129480056E-02
 -1.779998074477E-02  1.651832964829E-02 -2.154449064077E-02
  1.779997777249E-02  2.154452400687E-02 -1.651832306499E-02
  1.651833367981E-02 -1.780003335362E-02 -2.154448608203E-02
  2.154449564527E-02  1.780002074382E-02 -1.651832748981E-02
 -7.641008940024E-03 -7.640982950409E-03 -5.061748539470E-02
 -3.770710810559E-03 -3.770711540213E-03  7.898545526232E-02
  8.994653542370E-03  8.994595153813E-03 -2.168968899366E-02
 -8.994636151140E-03 -8.994608049901E-03  2.168970981385E-02
 -1.528489072082E-02 -7.605003168815E-03  2.635095046467E-02
  1.528488150245E-02 -2.635090644418E-02  7.604970185675E-03
 -7.604984306723E-03 -1.528491471553E-02  2.635092498548E-02
 -2.635091043401E-02  1.528488075423E-02  7.604948374906E-03
 -1.010936902162E-03 -1.010902097102E-03 -2.673946035832E-02
  2.438243909792E-02  2.438244995683E-02 -4.461086079375E-02
  8.994693764767E-03 -2.168969076229E-02  8.994584865136E-03
 -8.994689383241E-03  2.168968532320E-02 -8.994586672733E-03
 -1.528488348122E-02  2.635089293350E-02 -7.604952759106E-03
  1.528488301108E-02  7.605006755035E-03 -2.635094784594E-02
 -1.010903694987E-03 -2.673946500695E-02 -1.010907142638E-03
  2.438242666010E-02 -4.461084097351E-02  2.438244819193E-02
 -7.604934283244E-03  2.635090606658E-02 -1.528491094554E-02
 -2.635090398838E-02  7.604953231213E-03  1.528486336874E-02
 -2.168970492081E-02  8.994632538862E-03  8.994634854735E-03
  2.168970787975E-02 -8.994634313195E-03 -8.994636497268E-03
 -2.673949952020E-02 -1.010891986991E-03 -1.010920353139E-03
 -4.461081630592E-02  2.438242714321E-02  2.438242513692E-02
  2.635092175853E-02 -1.528487515362E-02 -7.604953490424E-03
  7.604964607187E-03  1.528490815711E-02 -2.635094532972E-02
  2.635089253100E-02 -7.604951723713E-03 -1.528486442498E-02
  7.604936678968E-03 -2.635091182279E-02  1.528491111385E-02
 -2.115551176576E-02 -2.115557602762E-02 -2.115546479075E-02
  2.115550137628E-02  2.115557665715E-02  2.115545232722E-02
 -7.898547692390E-02  3.770683845144E-03  3.770751625377E-03
  5.061749953826E-02  7.641008761965E-03  7.641008847656E-03
  3.770687677872E-03 -7.898554580120E-02  3.770796642223E-03
  7.641000227853E-03  5.061749159768E-02  7.640987671291E-03
  3.770696608306E-03  3.770742173779E-03 -7.898544994264E-02
  7.641003154941E-03  7.640979662469E-03  5.061748229082E-02
  3.448827717456E-09  1.435827554836E-09  3.786494497319E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.156273019846E-08  3.048996896373E-08 -1.643394311434E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.789855458012E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.293173857185E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.789855458012E-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">
 -3.207156352771E-03 -1.312432064789E-04 -1.312432234318E-04
 -1.312432061901E-04 -3.207156389200E-03 -1.312432228337E-04
 -1.312432244977E-04 -1.312432171310E-04 -3.207156405941E-03

    </matrix>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="14">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00185818                               "
     y3="   -0.00185818                               "
     z3="   -0.00185818                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35935818                               "
     y3="    1.35935818                               "
     z3="    1.35935818                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00130684                               "
     y3="    2.72016318                               "
     z3="    2.72016318                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36703963                               "
     y3="    4.07472300                               "
     z3="    4.07472300                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.72016318                               "
     y3="    0.00130684                               "
     z3="    2.72016318                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07472300                               "
     y3="    1.36703963                               "
     z3="    4.07472300                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.72016318                               "
     y3="    2.72016318                               "
     z3="    0.00130684                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07472300                               "
     y3="    4.07472300                               "
     z3="    1.36703963                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43220999                               "
     y3="    0.00802496                               "
     z3="    0.00802496                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78529001                               "
     y3="    1.34947504                               "
     z3="    1.34947504                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43135591                               "
     y3="    2.69499137                               "
     z3="    2.69499137                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81874260                               "
     y3="    4.01988663                               "
     z3="    4.01988663                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14498506                               "
     y3="    0.00516778                               "
     z3="    2.70853145                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50896855                               "
     y3="    1.35233222                               "
     z3="    4.07251494                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14498506                               "
     y3="    2.70853145                               "
     z3="    0.00516778                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50896855                               "
     y3="    4.07251494                               "
     z3="    1.35233222                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00802496                               "
     y3="    5.43220999                               "
     z3="    0.00802496                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34947504                               "
     y3="    6.78529001                               "
     z3="    1.34947504                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00516778                               "
     y3="    8.14498506                               "
     z3="    2.70853145                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35233222                               "
     y3="    9.50896855                               "
     z3="    4.07251494                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69499137                               "
     y3="    5.43135591                               "
     z3="    2.69499137                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01988663                               "
     y3="    6.81874261                               "
     z3="    4.01988664                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70853145                               "
     y3="    8.14498506                               "
     z3="    0.00516778                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07251494                               "
     y3="    9.50896855                               "
     z3="    1.35233222                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00802496                               "
     y3="    0.00802496                               "
     z3="    5.43220999                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34947504                               "
     y3="    1.34947504                               "
     z3="    6.78529001                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00516778                               "
     y3="    2.70853145                               "
     z3="    8.14498506                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35233222                               "
     y3="    4.07251494                               "
     z3="    9.50896855                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70853145                               "
     y3="    0.00516778                               "
     z3="    8.14498506                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07251494                               "
     y3="    1.35233222                               "
     z3="    9.50896855                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69499137                               "
     y3="    2.69499137                               "
     z3="    5.43135591                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01988663                               "
     y3="    4.01988663                               "
     z3="    6.81874261                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42841228                               "
     y3="    5.42841228                               "
     z3="    0.00722827                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78908772                               "
     y3="    6.78908772                               "
     z3="    1.35027173                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43831048                               "
     y3="    8.15120031                               "
     z3="    2.70287327                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77918952                               "
     y3="    9.51462673                               "
     z3="    4.06629969                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15120031                               "
     y3="    5.43831048                               "
     z3="    2.70287327                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51462673                               "
     y3="    6.77918952                               "
     z3="    4.06629969                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14277700                               "
     y3="    8.14277700                               "
     z3="   -0.00953963                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49733682                               "
     y3="    9.49733682                               "
     z3="    1.35619316                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42841228                               "
     y3="    0.00722827                               "
     z3="    5.42841228                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78908772                               "
     y3="    1.35027173                               "
     z3="    6.78908772                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43831048                               "
     y3="    2.70287327                               "
     z3="    8.15120031                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77918952                               "
     y3="    4.06629969                               "
     z3="    9.51462673                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14277700                               "
     y3="   -0.00953963                               "
     z3="    8.14277700                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49733682                               "
     y3="    1.35619316                               "
     z3="    9.49733682                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15120031                               "
     y3="    2.70287327                               "
     z3="    5.43831048                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51462673                               "
     y3="    4.06629969                               "
     z3="    6.77918952                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00722827                               "
     y3="    5.42841228                               "
     z3="    5.42841228                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35027173                               "
     y3="    6.78908772                               "
     z3="    6.78908772                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00953963                               "
     y3="    8.14277700                               "
     z3="    8.14277700                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35619316                               "
     y3="    9.49733682                               "
     z3="    9.49733682                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70287327                               "
     y3="    5.43831048                               "
     z3="    8.15120031                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06629969                               "
     y3="    6.77918952                               "
     z3="    9.51462673                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70287327                               "
     y3="    8.15120031                               "
     z3="    5.43831048                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06629969                               "
     y3="    9.51462673                               "
     z3="    6.77918952                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16670523                               "
     y3="    5.16670523                               "
     z3="    5.16670523                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05079477                               "
     y3="    7.05079477                               "
     z3="    7.05079477                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39875740                               "
     y3="    8.19761337                               "
     z3="    8.19761337                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78614409                               "
     y3="    9.52250863                               "
     z3="    9.52250863                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19761337                               "
     y3="    5.39875740                               "
     z3="    8.19761336                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52250863                               "
     y3="    6.78614409                               "
     z3="    9.52250863                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19761337                               "
     y3="    8.19761337                               "
     z3="    5.39875739                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52250863                               "
     y3="    9.52250863                               "
     z3="    6.78614409                               " />
    <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">-6851.3349528                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018113                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0221923                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3282773                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3629346                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0915646                                                                                          
     </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">-6851.3237301                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0031842                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0458186                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3271641                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3618214                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0775792                                                                                          
     </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">-6851.3291496                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019574                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019010                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3287112                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3633685                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0855757                                                                                          
     </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">-6851.3287174                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000754                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011468                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3287151                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3633724                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0854580                                                                                          
     </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">-6851.3287161                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000301                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003044                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3287157                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.3633730                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0852789                                                                                          
     </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">-6851.328716                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.363373                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.379941                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.085279                                                                                           
     </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">
  3.502173454519E-03  3.502184323634E-03  3.502175009028E-03
 -3.502171022628E-03 -3.502174281131E-03 -3.502174008123E-03
  1.947193524744E-02 -1.284783328837E-02 -1.284782891797E-02
  1.429442084495E-02 -7.293840755503E-03 -7.293831219606E-03
 -1.284782331474E-02  1.947194985969E-02 -1.284784280612E-02
 -7.293836650839E-03  1.429440137518E-02 -7.293823625474E-03
 -1.284781059660E-02 -1.284782139237E-02  1.947193609041E-02
 -7.293829852227E-03 -7.293824765815E-03  1.429437267039E-02
  3.568278597914E-04  2.864077802594E-02  2.864079500638E-02
 -3.568317021549E-04 -2.864078927792E-02 -2.864079162060E-02
 -5.261284870920E-03 -1.257580860143E-02 -1.257580472745E-02
  3.203511856283E-02 -2.000322332586E-02 -2.000325657089E-02
  6.409965463468E-03 -1.363465858156E-02  8.775829083197E-04
 -8.775917103451E-04  1.363467101859E-02 -6.409965892232E-03
  6.409989335296E-03  8.775824552737E-04 -1.363465601053E-02
 -8.775878500287E-04 -6.409964419687E-03  1.363465410732E-02
  2.864080194004E-02  3.567888774849E-04  2.864079087262E-02
 -2.864079797583E-02 -3.567957196425E-04 -2.864079541327E-02
 -1.363464044907E-02  6.409962274575E-03  8.775963098275E-04
  1.363463580469E-02 -8.776035989752E-04 -6.409973252248E-03
 -1.257578048551E-02 -5.261235322239E-03 -1.257576230716E-02
 -2.000326315669E-02  3.203513489343E-02 -2.000330742670E-02
  8.775839756440E-04  6.409969620878E-03 -1.363464930048E-02
 -6.409991390558E-03 -8.775858406165E-04  1.363465497831E-02
  2.864079785553E-02  2.864078591893E-02  3.568197694079E-04
 -2.864079670422E-02 -2.864078909039E-02 -3.568200628646E-04
 -1.363464372658E-02  8.775921992751E-04  6.409966702567E-03
  1.363464111796E-02 -6.409950026499E-03 -8.775846527918E-04
  8.775885658439E-04 -1.363467317482E-02  6.409958043666E-03
 -6.409970902079E-03  1.363468589225E-02 -8.775894870893E-04
 -1.257579368597E-02 -1.257578973735E-02 -5.261266805151E-03
 -2.000322708940E-02 -2.000319947578E-02  3.203507971466E-02
  4.884907269868E-03  4.884884818899E-03 -1.156834411278E-02
 -4.884905027897E-03 -4.884888749716E-03  1.156835199688E-02
 -1.132923208143E-02 -1.016973280114E-02  1.170644054902E-02
  1.132921432840E-02 -1.170642228702E-02  1.016970636943E-02
 -1.016972526637E-02 -1.132923940839E-02  1.170643375554E-02
 -1.170643364287E-02  1.132923262369E-02  1.016970696798E-02
  7.293829737087E-03  7.293823745162E-03 -1.429437134539E-02
  1.284781230085E-02  1.284780788276E-02 -1.947193658585E-02
  4.884916355900E-03 -1.156833476861E-02  4.884902120665E-03
 -4.884918194050E-03  1.156833616076E-02 -4.884897570971E-03
 -1.132921892309E-02  1.170642219796E-02 -1.016970170725E-02
  1.132923206453E-02  1.016972930780E-02 -1.170644585477E-02
  7.293832523982E-03 -1.429440182975E-02  7.293820521701E-03
  1.284782473496E-02 -1.947194480804E-02  1.284784694757E-02
 -1.016970002606E-02  1.170643866564E-02 -1.132924236565E-02
 -1.170643345977E-02  1.016971160021E-02  1.132924057151E-02
 -1.156834405876E-02  4.884911482103E-03  4.884911040081E-03
  1.156834424765E-02 -4.884913244644E-03 -4.884907341381E-03
 -1.429441733968E-02  7.293845329945E-03  7.293824810399E-03
 -1.947193648587E-02  1.284782889252E-02  1.284783030711E-02
  1.170643681440E-02 -1.132923741398E-02 -1.016970088198E-02
  1.016971469960E-02  1.132923494217E-02 -1.170645308601E-02
  1.170642975296E-02 -1.016970674441E-02 -1.132923640456E-02
  1.016969913883E-02 -1.170644074519E-02  1.132923595891E-02
 -1.410202388598E-03 -1.410243765202E-03 -1.410107209201E-03
  1.410206901650E-03  1.410227844763E-03  1.410111694115E-03
 -3.203512543575E-02  2.000322894324E-02  2.000326162579E-02
  5.261287618859E-03  1.257580805125E-02  1.257580102811E-02
  2.000327532658E-02 -3.203515269127E-02  2.000331518120E-02
  1.257578478508E-02  5.261234702321E-03  1.257576819657E-02
  2.000323268548E-02  2.000320977279E-02 -3.203509050463E-02
  1.257579754205E-02  1.257578952097E-02  5.261268522512E-03
 -1.372912692115E-09 -1.914481789851E-09 -1.359558703044E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -7.982804996883E-09 -2.862768863379E-08 -8.871930320048E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.320351526913E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.138343898704E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.320351526913E-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">
 -3.206519247969E-03 -1.285977111038E-04 -1.285977461803E-04
 -1.285977112595E-04 -3.206519282485E-03 -1.285977335695E-04
 -1.285977431699E-04 -1.285977321122E-04 -3.206519301240E-03

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00185818                               "
     y3="   -0.00185818                               "
     z3="   -0.00185818                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35935818                               "
     y3="    1.35935818                               "
     z3="    1.35935818                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    0.00130684                               "
     y3="    2.72016318                               "
     z3="    2.72016318                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.36703963                               "
     y3="    4.07472300                               "
     z3="    4.07472300                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    2.72016318                               "
     y3="    0.00130684                               "
     z3="    2.72016318                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    4.07472300                               "
     y3="    1.36703963                               "
     z3="    4.07472300                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    2.72016318                               "
     y3="    2.72016318                               "
     z3="    0.00130684                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    4.07472300                               "
     y3="    4.07472300                               "
     z3="    1.36703963                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    5.43220999                               "
     y3="    0.00802496                               "
     z3="    0.00802496                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    6.78529001                               "
     y3="    1.34947504                               "
     z3="    1.34947504                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    5.43135591                               "
     y3="    2.69499137                               "
     z3="    2.69499137                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    6.81874260                               "
     y3="    4.01988663                               "
     z3="    4.01988663                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    8.14498506                               "
     y3="    0.00516778                               "
     z3="    2.70853145                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    9.50896855                               "
     y3="    1.35233222                               "
     z3="    4.07251494                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    8.14498506                               "
     y3="    2.70853145                               "
     z3="    0.00516778                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    9.50896855                               "
     y3="    4.07251494                               "
     z3="    1.35233222                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    0.00802496                               "
     y3="    5.43220999                               "
     z3="    0.00802496                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    1.34947504                               "
     y3="    6.78529001                               "
     z3="    1.34947504                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    0.00516778                               "
     y3="    8.14498506                               "
     z3="    2.70853145                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.35233222                               "
     y3="    9.50896855                               "
     z3="    4.07251494                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    2.69499137                               "
     y3="    5.43135591                               "
     z3="    2.69499137                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.01988663                               "
     y3="    6.81874261                               "
     z3="    4.01988664                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    2.70853145                               "
     y3="    8.14498506                               "
     z3="    0.00516778                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    4.07251494                               "
     y3="    9.50896855                               "
     z3="    1.35233222                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="    0.00802496                               "
     y3="    0.00802496                               "
     z3="    5.43220999                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="    1.34947504                               "
     y3="    1.34947504                               "
     z3="    6.78529001                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    0.00516778                               "
     y3="    2.70853145                               "
     z3="    8.14498506                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    1.35233222                               "
     y3="    4.07251494                               "
     z3="    9.50896855                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    2.70853145                               "
     y3="    0.00516778                               "
     z3="    8.14498506                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    4.07251494                               "
     y3="    1.35233222                               "
     z3="    9.50896855                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    2.69499137                               "
     y3="    2.69499137                               "
     z3="    5.43135591                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.01988663                               "
     y3="    4.01988663                               "
     z3="    6.81874261                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    5.42841228                               "
     y3="    5.42841228                               "
     z3="    0.00722827                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    6.78908772                               "
     y3="    6.78908772                               "
     z3="    1.35027173                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    5.43831048                               "
     y3="    8.15120031                               "
     z3="    2.70287327                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    6.77918952                               "
     y3="    9.51462673                               "
     z3="    4.06629969                               " />
    <atom elementType="Si" id="a37" ref="siesta:e001"
     x3="    8.15120031                               "
     y3="    5.43831048                               "
     z3="    2.70287327                               " />
    <atom elementType="Si" id="a38" ref="siesta:e001"
     x3="    9.51462673                               "
     y3="    6.77918952                               "
     z3="    4.06629969                               " />
    <atom elementType="Si" id="a39" ref="siesta:e001"
     x3="    8.14277700                               "
     y3="    8.14277700                               "
     z3="   -0.00953963                               " />
    <atom elementType="Si" id="a40" ref="siesta:e001"
     x3="    9.49733682                               "
     y3="    9.49733682                               "
     z3="    1.35619316                               " />
    <atom elementType="Si" id="a41" ref="siesta:e001"
     x3="    5.42841228                               "
     y3="    0.00722827                               "
     z3="    5.42841228                               " />
    <atom elementType="Si" id="a42" ref="siesta:e001"
     x3="    6.78908772                               "
     y3="    1.35027173                               "
     z3="    6.78908772                               " />
    <atom elementType="Si" id="a43" ref="siesta:e001"
     x3="    5.43831048                               "
     y3="    2.70287327                               "
     z3="    8.15120031                               " />
    <atom elementType="Si" id="a44" ref="siesta:e001"
     x3="    6.77918952                               "
     y3="    4.06629969                               "
     z3="    9.51462673                               " />
    <atom elementType="Si" id="a45" ref="siesta:e001"
     x3="    8.14277700                               "
     y3="   -0.00953963                               "
     z3="    8.14277700                               " />
    <atom elementType="Si" id="a46" ref="siesta:e001"
     x3="    9.49733682                               "
     y3="    1.35619316                               "
     z3="    9.49733682                               " />
    <atom elementType="Si" id="a47" ref="siesta:e001"
     x3="    8.15120031                               "
     y3="    2.70287327                               "
     z3="    5.43831048                               " />
    <atom elementType="Si" id="a48" ref="siesta:e001"
     x3="    9.51462673                               "
     y3="    4.06629969                               "
     z3="    6.77918952                               " />
    <atom elementType="Si" id="a49" ref="siesta:e001"
     x3="    0.00722827                               "
     y3="    5.42841228                               "
     z3="    5.42841228                               " />
    <atom elementType="Si" id="a50" ref="siesta:e001"
     x3="    1.35027173                               "
     y3="    6.78908772                               "
     z3="    6.78908772                               " />
    <atom elementType="Si" id="a51" ref="siesta:e001"
     x3="   -0.00953963                               "
     y3="    8.14277700                               "
     z3="    8.14277700                               " />
    <atom elementType="Si" id="a52" ref="siesta:e001"
     x3="    1.35619316                               "
     y3="    9.49733682                               "
     z3="    9.49733682                               " />
    <atom elementType="Si" id="a53" ref="siesta:e001"
     x3="    2.70287327                               "
     y3="    5.43831048                               "
     z3="    8.15120031                               " />
    <atom elementType="Si" id="a54" ref="siesta:e001"
     x3="    4.06629969                               "
     y3="    6.77918952                               "
     z3="    9.51462673                               " />
    <atom elementType="Si" id="a55" ref="siesta:e001"
     x3="    2.70287327                               "
     y3="    8.15120031                               "
     z3="    5.43831048                               " />
    <atom elementType="Si" id="a56" ref="siesta:e001"
     x3="    4.06629969                               "
     y3="    9.51462673                               "
     z3="    6.77918952                               " />
    <atom elementType="Si" id="a57" ref="siesta:e001"
     x3="    5.16670523                               "
     y3="    5.16670523                               "
     z3="    5.16670523                               " />
    <atom elementType="Si" id="a58" ref="siesta:e001"
     x3="    7.05079477                               "
     y3="    7.05079477                               "
     z3="    7.05079477                               " />
    <atom elementType="Si" id="a59" ref="siesta:e001"
     x3="    5.39875740                               "
     y3="    8.19761337                               "
     z3="    8.19761337                               " />
    <atom elementType="Si" id="a60" ref="siesta:e001"
     x3="    6.78614409                               "
     y3="    9.52250863                               "
     z3="    9.52250863                               " />
    <atom elementType="Si" id="a61" ref="siesta:e001"
     x3="    8.19761337                               "
     y3="    5.39875740                               "
     z3="    8.19761336                               " />
    <atom elementType="Si" id="a62" ref="siesta:e001"
     x3="    9.52250863                               "
     y3="    6.78614409                               "
     z3="    9.52250863                               " />
    <atom elementType="Si" id="a63" ref="siesta:e001"
     x3="    8.19761337                               "
     y3="    8.19761337                               "
     z3="    5.39875739                               " />
    <atom elementType="Si" id="a64" ref="siesta:e001"
     x3="    9.52250863                               "
     y3="    9.52250863                               "
     z3="    6.78614409                               " />
    <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">-3.08528                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="257" dataType="xsd:double">
 -1.624760661027E+01 -1.531661687152E+01 -1.525556159683E+01 -1.525556158944E+01
 -1.524059602020E+01 -1.524059601549E+01 -1.523494205267E+01 -1.434492104946E+01
 -1.434118073952E+01 -1.427827537398E+01 -1.427827536905E+01 -1.427782416754E+01
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 -5.454935721222E+00 -5.434193578397E+00 -5.434193561798E+00 -5.426249941324E+00
 -5.388683593459E+00 -5.388683573105E+00 -5.377913703957E+00 -5.356313156814E+00
 -5.356313153037E+00 -3.975777923779E+00 -3.966389688612E+00 -3.966389682001E+00
 -3.085278905902E+00 -2.146120436990E+00 -2.119125059790E+00 -2.119125044145E+00
 -2.063393757305E+00 -2.063393755546E+00 -2.062308551141E+00 -2.045213030173E+00
 -1.885931789956E+00 -1.885931775325E+00 -1.682145215976E+00 -1.631099630591E+00
 -1.443231751612E+00 -1.443231744774E+00 -1.340142271372E+00 -1.340142264407E+00
 -1.092852745297E+00 -9.824469497989E-01 -9.747049318371E-01 -9.747049186165E-01
 -7.625867218405E-01 -5.692152302825E-01 -4.878744379868E-01 -4.878744319509E-01
 -4.747595216304E-01 -4.576962237455E-01 -4.567076316807E-01 -4.567076289878E-01
 -4.335836904604E-01 -4.335836871029E-01 -1.502547690663E-01 -1.502547633199E-01
  7.044319955451E-01  1.102751263154E+00  1.102751287778E+00  1.104096235775E+00
  1.121835241589E+00  1.132994967275E+00  1.132994988864E+00  1.172766136984E+00
  1.216839255209E+00  1.216839267166E+00  1.299225401810E+00  1.299225407926E+00
  1.517846102518E+00  1.517846111689E+00  1.582880345471E+00  1.679610288707E+00
  1.679610319305E+00  1.771342405015E+00  1.777570119288E+00  1.787419599117E+00
  1.787419611323E+00  1.802206748055E+00  1.831538675740E+00  1.831538699122E+00
  1.956839104673E+00  1.959484676379E+00  1.959484683301E+00  2.002527745790E+00
  2.096829046694E+00  2.138683423086E+00  2.138683430010E+00  2.161488651755E+00
  2.161488657207E+00  2.272261962606E+00  2.355439091794E+00  2.355439095498E+00
  2.466323185930E+00  2.466323187946E+00  2.825503100657E+00  3.105315242356E+00
  3.105315276591E+00  3.128076334302E+00  3.134159855584E+00  3.142902202015E+00
  3.142902211768E+00  3.157588478490E+00  3.211269603606E+00  3.211269612596E+00
  3.233400912342E+00  3.233400953640E+00  3.424002195962E+00  3.472793503741E+00
  3.587273107995E+00  3.587273115210E+00  3.589510125738E+00  3.606162642553E+00
  3.606162665620E+00  3.630357130181E+00  3.630357171535E+00  3.675043911765E+00
  3.675043922010E+00  3.704390695781E+00  3.976830019346E+00  4.143566519218E+00
  4.143566537192E+00  4.230125599670E+00  4.299218489758E+00  4.299218521085E+00
  4.309095979950E+00  4.332214382203E+00  4.332214399509E+00  4.379161087536E+00
  4.388009208171E+00  4.388009226030E+00  4.399903563270E+00  4.450600182536E+00
  4.467670850938E+00  4.467670873043E+00  4.514071550116E+00  4.514071575797E+00
  4.537586313835E+00  4.636264437972E+00  4.887410236179E+00  4.887410281600E+00
  5.237596243515E+00  5.237596264233E+00  7.016915893548E+00  7.016916019013E+00
  7.034040088421E+00  7.054636197937E+00  7.105146314204E+00  7.105146422359E+00
  7.974221897682E+00  8.089009872477E+00  8.211464124399E+00  8.211464128330E+00
  1.021230875584E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.379941                                                                                        
    </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">3675.796973                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2573.420670                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">951.659231                                                                                          
    </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">213.822075                                                                                          
    </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">5.345255                                                                                            
    </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">-2065.997643                                                                                        
    </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">-6851.328716                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.328716                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6851.363373                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2384.3799408                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2573.4206703                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">405.7172502                                                                                         
    </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">-2065.9976434                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3075.6239884                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4688.8450043                                                                                       
    </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">-6851.3287157                                                                                       
    </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">
 -4.362725958402E-02 -1.749674737736E-03 -1.749675214979E-03
 -1.749674739855E-03 -4.362726005363E-02 -1.749675043400E-03
 -1.749675174022E-03 -1.749675023572E-03 -4.362726030881E-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">69.8993320827                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">69.3915975781                                                                                       
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T13-48-49" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
