<?xml version="1.0" encoding="UTF-8" ?>
<cml convention="CMLComp" xmlns="http://www.xml-cml.org/schema"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units"
 xmlns:xsd="http://www.w3.org/2001/XMLSchema"
 xmlns:fpx="http://www.uszla.me.uk/fpx"
 xmlns:dc="http://purl.org/dc/elements/1.1/"
 xmlns:units="http://www.uszla.me.uk/FoX/units"
 xmlns:cmlUnits="http://www.xml-cml.org/units/units"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version" content="v4.1-b4" />
  <metadata name="siesta:Arch" content="unknown" />
  <metadata name="siesta:Flags" content="mpif90 -O2 -fPIC -ftree-vectorize" />
  <metadata name="siesta:PPFlags"
   content="-DFC_HAVE_ABORT -DMPI -DCDF -DNCDF -DNCDF_4 -DSIESTA__DIAG_2STAGE" />
  <metadata name="siesta:StartTime" content="2023-01-19T14-31-06" />
  <metadata name="siesta:run_UUID"
   content="58004450-980e-11ed-7c37-cd107dffa815" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <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-mrrr
   </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">Single-Point
   </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="Single-Point" 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">1089
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">787151
    </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">-2358.927109                                                                                        
     </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">2677.429385                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">930.107881                                                                                          
     </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">117.458053                                                                                          
     </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">11.107812                                                                                           
     </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">-2104.223513                                                                                        
     </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">-6919.570748                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6895.936128                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.019464                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6919.5707482                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.7805534                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.6126981                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6895.9361281                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.0194644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5592637                                                                                          
     </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">-6894.9991448                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0359975                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.1176083                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.3437231                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.4188629                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5954333                                                                                          
     </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">-6896.8058703                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0147504                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3052937                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.7913659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8694482                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5599530                                                                                          
     </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">-6896.8425244                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0129815                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0801628                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8211831                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8985033                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5537425                                                                                          
     </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">-6896.8429240                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0139162                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1014083                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8331003                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.9099020                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5453424                                                                                          
     </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">-6896.8358329                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0069326                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0222215                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8345975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.9113531                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5408831                                                                                          
     </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">-6896.8347653                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017274                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0049005                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8346884                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.9114424                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5398911                                                                                          
     </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">-6896.8347045                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003987                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029536                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8346980                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.9114576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5396523                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8347195                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001046                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011612                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8347092                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.9114615                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5396358                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8347228                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001124                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005612                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.8347160                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.9114644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5395830                                                                                          
     </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">-6896.834716                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.911464                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2366.199000                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.539583                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.834716                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="65" rows="3"
      dataType="xsd:double">
  8.278791826860E-03  8.278785623363E-03  8.278779693767E-03
 -8.278787360415E-03 -8.278788194497E-03 -8.278777750789E-03
  3.907148074313E-02  6.771442627126E-03  6.771429466514E-03
 -3.011821899603E-02 -2.201902743558E-03 -2.201892878441E-03
  6.771448588008E-03  3.907147341253E-02  6.771433946168E-03
 -2.201899327824E-03 -3.011821395965E-02 -2.201901015118E-03
  6.771447976252E-03  6.771447531040E-03  3.907147034023E-02
 -2.201903252225E-03 -2.201905126443E-03 -3.011821492094E-02
 -6.967845305512E-02 -1.666709673811E-03 -1.666722445959E-03
  6.967846119581E-02  1.666713372328E-03  1.666724834232E-03
 -2.079325443713E-01  3.876496141383E-02  3.876496075465E-02
  3.397782968434E-01  5.295433875566E-02  5.295435712539E-02
  5.335082038433E-02 -1.728970014069E-02  2.022290948031E-02
 -2.022294254917E-02  1.728971186642E-02 -5.335082294361E-02
  5.335082288225E-02  2.022292294670E-02 -1.728970677872E-02
 -2.022293571689E-02 -5.335082116507E-02  1.728971585665E-02
 -1.666717162805E-03 -6.967845507102E-02 -1.666720270084E-03
  1.666703793587E-03  6.967845702766E-02  1.666721551421E-03
 -1.728969586932E-02  5.335082429773E-02  2.022290487171E-02
  1.728971199605E-02 -2.022293404709E-02 -5.335082244597E-02
  3.876497611875E-02 -2.079325438608E-01  3.876495173965E-02
  5.295434407164E-02  3.397783060251E-01  5.295435164771E-02
  2.022293339634E-02  5.335082330655E-02 -1.728972289105E-02
 -5.335082250722E-02 -2.022292718388E-02  1.728971924940E-02
 -1.666706261526E-03 -1.666710582076E-03 -6.967851133753E-02
  1.666719048002E-03  1.666711282241E-03  6.967850694258E-02
 -1.728970413422E-02  2.022293606851E-02  5.335081561555E-02
  1.728969890694E-02 -5.335082874725E-02 -2.022291219952E-02
  2.022294146735E-02 -1.728971386477E-02  5.335081561457E-02
 -5.335082029070E-02  1.728970097827E-02 -2.022291939971E-02
  3.876498831196E-02  3.876498018744E-02 -2.079325974463E-01
  5.295435964838E-02  5.295435021626E-02  3.397783611044E-01
  3.529333526601E-02  3.529333936129E-02  1.706195472686E-02
 -3.529332818605E-02 -3.529332617623E-02 -1.706196011788E-02
  1.074042422197E-01  1.168516695239E-02 -9.789682128804E-03
 -1.074042396009E-01  9.789660932449E-03 -1.168516788013E-02
  1.168517081793E-02  1.074042496544E-01 -9.789677117239E-03
  9.789657720946E-03 -1.074042524339E-01 -1.168516977520E-02
  2.201903569970E-03  2.201903266411E-03  3.011822039589E-02
 -6.771452590583E-03 -6.771445894026E-03 -3.907147163225E-02
  3.529333444365E-02  1.706197194518E-02  3.529331099347E-02
 -3.529334325111E-02 -1.706196440265E-02 -3.529331295953E-02
  1.074042413746E-01 -9.789659713395E-03  1.168516976086E-02
 -1.074042410488E-01 -1.168517066691E-02  9.789670230957E-03
  2.201896595648E-03  3.011821463644E-02  2.201889372943E-03
 -6.771445392230E-03 -3.907147280594E-02 -6.771420318676E-03
  1.168517892093E-02 -9.789647818676E-03  1.074042220385E-01
  9.789646336347E-03 -1.168518012526E-02 -1.074042221237E-01
  1.706196501105E-02  3.529333600769E-02  3.529331334312E-02
 -1.706197033244E-02 -3.529332999256E-02 -3.529330987553E-02
  3.011822624686E-02  2.201900155199E-03  2.201890150745E-03
 -3.907147159184E-02 -6.771439401442E-03 -6.771434604672E-03
 -9.789656306368E-03  1.074042457054E-01  1.168515472534E-02
 -1.168517230277E-02 -1.074042406179E-01  9.789682106714E-03
 -9.789657659276E-03  1.168518211580E-02  1.074042240071E-01
 -1.168518995983E-02  9.789653187111E-03 -1.074042129749E-01
 -7.952277865316E+00 -7.952277904144E+00 -7.952277973575E+00
  7.952277892554E+00  7.952277900148E+00  7.952277972436E+00
 -3.397782913534E-01 -5.295433390811E-02 -5.295435241122E-02
  2.079325434289E-01 -3.876497146028E-02 -3.876494168635E-02
 -5.295435517578E-02 -3.397782926952E-01 -5.295434569201E-02
 -3.876498032668E-02  2.079325374463E-01 -3.876494466125E-02
 -5.295435830390E-02 -5.295434891488E-02 -3.397783440819E-01
 -3.876498034405E-02 -3.876498473563E-02  2.079325929787E-01
 -2.126743064183E-08 -1.553636116707E-08 -5.467962253012E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.054132361837E-08  1.264881352895E-08  3.293917696549E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.95227797358                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.39721607001                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.95227797358                                                                                       
     </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">
 -1.188714944843E-04 -6.202856042656E-04 -6.202856942183E-04
 -6.202856036798E-04 -1.188714091416E-04 -6.202856957681E-04
 -6.202856947075E-04 -6.202856949383E-04 -1.188717651571E-04

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <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>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.53958                                                                                            
    </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="140" dataType="xsd:double">
 -1.905527426855E+01 -1.582145735490E+01 -1.498994560038E+01 -1.493431854573E+01
 -1.493431854338E+01 -1.491883783012E+01 -1.491883782755E+01 -1.468011838800E+01
 -1.410442283603E+01 -1.400105508800E+01 -1.400105508712E+01 -1.399119312942E+01
 -1.399119312297E+01 -1.397183201877E+01 -1.395950244948E+01 -1.395950244667E+01
 -1.395302584318E+01 -1.395302583825E+01 -1.395030001215E+01 -1.374009004107E+01
 -1.369939176339E+01 -1.368821161108E+01 -1.368821160982E+01 -1.302102949813E+01
 -1.206475653420E+01 -1.193182196596E+01 -1.193182196011E+01 -1.192271232072E+01
 -1.192271231217E+01 -1.181240855614E+01 -1.178647509887E+01 -1.175685998674E+01
 -1.175685997980E+01 -1.175237845645E+01 -1.175237844921E+01 -1.171995463509E+01
 -1.171995463342E+01 -1.171565058732E+01 -1.171498849240E+01 -1.171498848816E+01
 -1.171012839047E+01 -1.122765709022E+01 -1.114512801433E+01 -1.114512801185E+01
 -1.113219910021E+01 -1.045392724462E+01 -9.735007711908E+00 -9.631199593302E+00
 -9.631199591350E+00 -9.621321584429E+00 -9.621321581590E+00 -9.596910746312E+00
 -9.580135268939E+00 -9.580135264292E+00 -9.577694709531E+00 -9.574592007601E+00
 -9.574592004804E+00 -8.977902364687E+00 -8.291845898587E+00 -8.291845892308E+00
 -8.079036887407E+00 -8.079036885156E+00 -8.023376591940E+00 -8.023376591220E+00
 -8.015531581713E+00 -8.010967273072E+00 -8.010734205955E+00 -8.010734201270E+00
 -7.998831642364E+00 -7.943793865375E+00 -7.927221436096E+00 -7.914443233237E+00
 -7.914443231419E+00 -7.910983836367E+00 -7.910983833402E+00 -7.901261579362E+00
 -7.899283182528E+00 -7.899283180660E+00 -7.889322434818E+00 -7.889322433183E+00
 -7.886372953752E+00 -7.701852812612E+00 -7.666867797949E+00 -7.605996896913E+00
 -7.605996888344E+00 -7.589954186804E+00 -7.589954178820E+00 -7.180903645351E+00
 -7.030289659797E+00 -7.030289650697E+00 -7.007110034395E+00 -7.007110028029E+00
 -6.991498346947E+00 -6.532593514001E+00 -6.084298389096E+00 -6.084298383349E+00
 -6.072760300913E+00 -6.072760295703E+00 -6.037387607458E+00 -6.004147263634E+00
 -6.004147261636E+00 -5.999193552825E+00 -5.999193550999E+00 -5.997825957215E+00
 -5.988161552285E+00 -5.697666966799E+00 -5.509973426647E+00 -5.509973424667E+00
 -5.509308887677E+00 -5.509308884932E+00 -5.447298361753E+00 -5.447298361087E+00
 -5.433463660736E+00 -5.428453319182E+00 -5.428453315571E+00 -5.417618065723E+00
 -5.415893899061E+00 -5.305905846210E+00 -5.295797738362E+00 -5.295797735651E+00
 -5.295232301263E+00 -5.295232293235E+00 -5.288947310407E+00 -5.288947309150E+00
 -5.285237185004E+00 -4.126075396113E+00 -4.052476513851E+00 -4.052476507713E+00
 -3.497589776107E+00 -3.494748278912E+00 -3.494748256980E+00 -3.452229713083E+00
 -3.433285377189E+00 -3.433285349679E+00 -3.013879373829E+00 -3.012095611828E+00
 -3.012095598120E+00 -2.985197256723E+00 -2.938716964371E+00 -2.938716950051E+00

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2366.199000                                                                                        
    </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">2664.705403                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">928.542279                                                                                          
    </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">128.846103                                                                                          
    </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">9.386758                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2100.499514                                                                                        
    </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">-6896.834723                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.834716                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6896.911464                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2366.1990004                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2664.7054031                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">496.7892331                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2100.4995142                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3285.5340986                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4672.2957394                                                                                       
    </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">-6896.8347160                                                                                       
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Force Summary">
  <!--Output: matrix fa(1:3,1:na_u)-->
   <property dictRef="siesta:forces">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa" columns="65" rows="3" dataType="xsd:double">
  8.278791826860E-03  8.278785623363E-03  8.278779693767E-03
 -8.278787360415E-03 -8.278788194497E-03 -8.278777750789E-03
  3.907148074313E-02  6.771442627126E-03  6.771429466514E-03
 -3.011821899603E-02 -2.201902743558E-03 -2.201892878441E-03
  6.771448588008E-03  3.907147341253E-02  6.771433946168E-03
 -2.201899327824E-03 -3.011821395965E-02 -2.201901015118E-03
  6.771447976252E-03  6.771447531040E-03  3.907147034023E-02
 -2.201903252225E-03 -2.201905126443E-03 -3.011821492094E-02
 -6.967845305512E-02 -1.666709673811E-03 -1.666722445959E-03
  6.967846119581E-02  1.666713372328E-03  1.666724834232E-03
 -2.079325443713E-01  3.876496141383E-02  3.876496075465E-02
  3.397782968434E-01  5.295433875566E-02  5.295435712539E-02
  5.335082038433E-02 -1.728970014069E-02  2.022290948031E-02
 -2.022294254917E-02  1.728971186642E-02 -5.335082294361E-02
  5.335082288225E-02  2.022292294670E-02 -1.728970677872E-02
 -2.022293571689E-02 -5.335082116507E-02  1.728971585665E-02
 -1.666717162805E-03 -6.967845507102E-02 -1.666720270084E-03
  1.666703793587E-03  6.967845702766E-02  1.666721551421E-03
 -1.728969586932E-02  5.335082429773E-02  2.022290487171E-02
  1.728971199605E-02 -2.022293404709E-02 -5.335082244597E-02
  3.876497611875E-02 -2.079325438608E-01  3.876495173965E-02
  5.295434407164E-02  3.397783060251E-01  5.295435164771E-02
  2.022293339634E-02  5.335082330655E-02 -1.728972289105E-02
 -5.335082250722E-02 -2.022292718388E-02  1.728971924940E-02
 -1.666706261526E-03 -1.666710582076E-03 -6.967851133753E-02
  1.666719048002E-03  1.666711282241E-03  6.967850694258E-02
 -1.728970413422E-02  2.022293606851E-02  5.335081561555E-02
  1.728969890694E-02 -5.335082874725E-02 -2.022291219952E-02
  2.022294146735E-02 -1.728971386477E-02  5.335081561457E-02
 -5.335082029070E-02  1.728970097827E-02 -2.022291939971E-02
  3.876498831196E-02  3.876498018744E-02 -2.079325974463E-01
  5.295435964838E-02  5.295435021626E-02  3.397783611044E-01
  3.529333526601E-02  3.529333936129E-02  1.706195472686E-02
 -3.529332818605E-02 -3.529332617623E-02 -1.706196011788E-02
  1.074042422197E-01  1.168516695239E-02 -9.789682128804E-03
 -1.074042396009E-01  9.789660932449E-03 -1.168516788013E-02
  1.168517081793E-02  1.074042496544E-01 -9.789677117239E-03
  9.789657720946E-03 -1.074042524339E-01 -1.168516977520E-02
  2.201903569970E-03  2.201903266411E-03  3.011822039589E-02
 -6.771452590583E-03 -6.771445894026E-03 -3.907147163225E-02
  3.529333444365E-02  1.706197194518E-02  3.529331099347E-02
 -3.529334325111E-02 -1.706196440265E-02 -3.529331295953E-02
  1.074042413746E-01 -9.789659713395E-03  1.168516976086E-02
 -1.074042410488E-01 -1.168517066691E-02  9.789670230957E-03
  2.201896595648E-03  3.011821463644E-02  2.201889372943E-03
 -6.771445392230E-03 -3.907147280594E-02 -6.771420318676E-03
  1.168517892093E-02 -9.789647818676E-03  1.074042220385E-01
  9.789646336347E-03 -1.168518012526E-02 -1.074042221237E-01
  1.706196501105E-02  3.529333600769E-02  3.529331334312E-02
 -1.706197033244E-02 -3.529332999256E-02 -3.529330987553E-02
  3.011822624686E-02  2.201900155199E-03  2.201890150745E-03
 -3.907147159184E-02 -6.771439401442E-03 -6.771434604672E-03
 -9.789656306368E-03  1.074042457054E-01  1.168515472534E-02
 -1.168517230277E-02 -1.074042406179E-01  9.789682106714E-03
 -9.789657659276E-03  1.168518211580E-02  1.074042240071E-01
 -1.168518995983E-02  9.789653187111E-03 -1.074042129749E-01
 -7.952277865316E+00 -7.952277904144E+00 -7.952277973575E+00
  7.952277892554E+00  7.952277900148E+00  7.952277972436E+00
 -3.397782913534E-01 -5.295433390811E-02 -5.295435241122E-02
  2.079325434289E-01 -3.876497146028E-02 -3.876494168635E-02
 -5.295435517578E-02 -3.397782926952E-01 -5.295434569201E-02
 -3.876498032668E-02  2.079325374463E-01 -3.876494466125E-02
 -5.295435830390E-02 -5.295434891488E-02 -3.397783440819E-01
 -3.876498034405E-02 -3.876498473563E-02  2.079325929787E-01
 -2.126743064183E-08 -1.553636116707E-08 -5.467962253012E-09

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.054132361837E-08  1.264881352895E-08  3.293917696549E-09

    </array>
   </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">
 -1.617341779654E-03 -8.439481874516E-03 -8.439483098395E-03
 -8.439481866547E-03 -1.617340618499E-03 -8.439483119482E-03
 -8.439483105052E-03 -8.439483108191E-03 -1.617345462374E-03

   </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">2.59129656424                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-10.5752581796                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-31-16" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
