<?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="2023-01-19T14-01-46" />
  <metadata name="siesta:run_UUID"
   content="3ef54630-980a-11ed-549b-3738bf77081c" />
  <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                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  5.130608473157E+00  5.130608473157E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.130608473157E+00  0.000000000000E+00  5.130608473157E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.130608473157E+00  5.130608473157E+00  0.000000000000E+00

   </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">Si bulk optical
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">si-optical
   </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">1
   </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">150.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.300000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-03                                                                                  
   </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">63
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000 -0.48985888" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.12246472 -0.36739416" weight="  0.01600000" />
  <kpoint coords=" -0.24492944  0.24492944 -0.24492944" weight="  0.01600000" />
  <kpoint coords=" -0.36739416  0.36739416 -0.12246472" weight="  0.01600000" />
  <kpoint coords=" -0.48985888  0.48985888  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.12246472 -0.12246472 -0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.00000000 -0.24492944" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.12246472 -0.12246472" weight="  0.01600000" />
  <kpoint coords=" -0.24492944  0.24492944  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.36739416  0.36739416  0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.24492944 -0.24492944 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.12246472 -0.12246472 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  0.00800000" />
  <kpoint coords="  0.12246472  0.12246472 -0.61232360" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.24492944 -0.48985888" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.36739416 -0.36739416" weight="  0.01600000" />
  <kpoint coords=" -0.24492944  0.48985888 -0.24492944" weight="  0.01600000" />
  <kpoint coords=" -0.36739416  0.61232360 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.00000000 -0.48985888" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.12246472 -0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.24492944 -0.24492944" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.36739416 -0.12246472" weight="  0.01600000" />
  <kpoint coords=" -0.24492944  0.48985888  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.36739416 -0.12246472 -0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.00000000 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.12246472 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.24492944  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.36739416  0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.48985888 -0.24492944 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.36739416 -0.12246472 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.00000000  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.12246472  0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.24492944  0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.61232360 -0.36739416 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.48985888 -0.24492944  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.36739416 -0.12246472  0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.00000000  0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.12246472  0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.24492944 -0.73478832" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.36739416 -0.61232360" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.48985888 -0.48985888" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.61232360 -0.36739416" weight="  0.01600000" />
  <kpoint coords=" -0.24492944  0.73478832 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.36739416  0.12246472 -0.61232360" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.24492944 -0.48985888" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.36739416 -0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.48985888 -0.24492944" weight="  0.01600000" />
  <kpoint coords=" -0.12246472  0.61232360 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.48985888  0.00000000 -0.48985888" weight="  0.01600000" />
  <kpoint coords="  0.36739416  0.12246472 -0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.24492944 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.36739416 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.48985888  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.61232360 -0.12246472 -0.36739416" weight="  0.01600000" />
  <kpoint coords="  0.48985888  0.00000000 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.36739416  0.12246472 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.24492944  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.12246472  0.36739416  0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.73478832 -0.24492944 -0.24492944" weight="  0.01600000" />
  <kpoint coords="  0.61232360 -0.12246472 -0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.48985888  0.00000000  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.36739416  0.12246472  0.12246472" weight="  0.01600000" />
  <kpoint coords="  0.24492944  0.24492944  0.24492944" weight="  0.01600000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">9.59897455461                                                                                       
   </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">
           5           0           0
           0           5           0
           0           0           5

  </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                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.715000000000E+00  2.715000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.715000000000E+00  0.000000000000E+00  2.715000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.715000000000E+00  2.715000000000E+00  0.000000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   3.839590                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   3.839590                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   3.839590                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">60.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">60.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">60.000000                                                                                           
   </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">26
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">32234
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          24          24          24

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">150.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">161.974162874                                                                                       
    </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">-79.223108                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">380.802124                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">117.077218                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">82.161005                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">29.069883                                                                                           
     </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">1.933988                                                                                            
     </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">0.375020                                                                                            
     </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">-65.250494                                                                                          
     </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">-213.819874                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.435503                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.435503                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-213.8198736                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.8628404                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3592972                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4355030                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4355031                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7435427                                                                                          
     </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">-215.4500323                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0147364                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2235089                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4429463                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4429465                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.6732071                                                                                          
     </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">-215.4514016                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0235834                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029070                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476812                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476831                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5552706                                                                                          
     </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">-215.4476906                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010646                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018673                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476862                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476882                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5541908                                                                                          
     </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">-215.4476870                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002780                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000104                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476867                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476886                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5537323                                                                                          
     </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">-215.4476867                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000005                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000087                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476867                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4476886                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5537318                                                                                          
     </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">-215.447687                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.447689                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-79.686117                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.553732                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.447687                                                                                         
     </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="2" rows="3" dataType="xsd:double">
 -1.045498450359E-09 -1.045462920632E-09 -1.045438642334E-09
  1.045479357587E-09  1.045454804235E-09  1.045460048938E-09

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.909277188511E-14 -8.116397351459E-15  2.140660444026E-14

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.104549845036E-08                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.104546570419E-08                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.104549845036E-08                                                                                  
     </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">
 -8.512885570040E-05 -1.549652516802E-11 -1.549648441846E-11
 -1.549647358622E-11 -8.512881265237E-05 -1.549655881291E-11
 -1.549651295307E-11 -1.549663051527E-11 -8.512885598606E-05

    </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                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.715000000000E+00  2.715000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.715000000000E+00  0.000000000000E+00  2.715000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.715000000000E+00  2.715000000000E+00  0.000000000000E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-4.55373                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">63
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000 -0.48985888" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.414154483034E+01 -1.107966653357E+01 -7.617694971150E+00 -7.617694961023E+00
 -4.298984825608E+00 -3.533589283585E+00  3.769723802461E+00  3.769723829321E+00
  6.401364307042E+00  6.505447882665E+00  8.381337455373E+00  8.381337752196E+00
  8.892896553714E+00  1.119650632693E+01  1.421921286127E+01  1.421921504135E+01
  1.615552148813E+01  1.880421806855E+01  2.165093076948E+01  2.165093507176E+01
  2.459363582631E+01  2.926297003540E+01  3.276592166444E+01  4.147237413389E+01
  4.147251032829E+01  4.630282295176E+01

     </array>
    </property>
    <kpoint coords=" -0.12246472  0.12246472 -0.36739416" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.500968845577E+01 -1.022529656959E+01 -7.542356750420E+00 -6.904707066150E+00
 -3.058086887813E+00 -7.121492195330E-01  1.432032909528E-01  7.032768799036E-01
  5.730123880850E+00  5.833440715961E+00  6.593806566743E+00  8.568376895689E+00
  9.851068903644E+00  1.291164768211E+01  1.354705155421E+01  1.520020401490E+01
  1.768134511853E+01  1.789684518756E+01  2.359367892674E+01  2.515531511588E+01
  2.527219807253E+01  3.552399335543E+01  3.950502742848E+01  5.102172931831E+01
  5.108621443138E+01  8.295799227525E+01

     </array>
    </property>
    <kpoint coords=" -0.24492944  0.24492944 -0.24492944" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.496499249516E+01 -1.120543558102E+01 -6.010752178783E+00 -6.010752175435E+00
 -3.301829025205E+00 -1.337097691725E+00 -1.337097681735E+00  3.928250797852E+00
  4.503182008091E+00  4.503182058810E+00  5.866719550993E+00  8.997585582114E+00
  8.997585884735E+00  9.565344301751E+00  1.722612785936E+01  1.722612901004E+01
  1.820683424614E+01  2.206333310637E+01  2.206333409930E+01  2.403796342170E+01
  2.749897842122E+01  2.749901290507E+01  4.901227230396E+01  4.901240448975E+01
  6.962933807686E+01  7.427689607994E+01

     </array>
    </property>
    <kpoint coords=" -0.36739416  0.36739416 -0.12246472" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.412359001187E+01 -1.162804108687E+01 -8.364309717235E+00 -6.618364009979E+00
 -2.771452170865E+00 -1.753770660449E-01  4.716582899287E-02  2.836643472096E+00
  3.668794872401E+00  3.901235283817E+00  9.099475741924E+00  9.999642144108E+00
  1.010566084828E+01  1.101061309714E+01  1.613209188667E+01  1.651463176399E+01
  1.746808868563E+01  1.948076752314E+01  2.108455960236E+01  2.183754879759E+01
  2.738113552627E+01  2.958631724756E+01  4.035168397309E+01  4.295754356702E+01
  5.878477620260E+01  8.561710384630E+01

     </array>
    </property>
    <kpoint coords=" -0.48985888  0.48985888  0.00000000" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.293158740310E+01 -1.234613159136E+01 -9.007607043764E+00 -7.498714427662E+00
 -3.827739201231E+00 -1.685019168149E+00  3.297199712946E+00  3.831172391824E+00
  4.124689841010E+00  4.656899968850E+00  9.426193742543E+00  1.067510782414E+01
  1.090984591484E+01  1.135819229649E+01  1.504721451273E+01  1.518645775670E+01
  1.758326648256E+01  1.818512212106E+01  2.017708826607E+01  2.037270326788E+01
  2.434951332406E+01  2.575018690012E+01  3.530352253851E+01  3.807971758452E+01
  3.881521041965E+01  6.032235265291E+01

     </array>
    </property>
    <kpoint coords="  0.12246472 -0.12246472 -0.36739416" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.500968845577E+01 -1.022529656959E+01 -7.542356750420E+00 -6.904707066150E+00
 -3.058086887813E+00 -7.121492195330E-01  1.432032909528E-01  7.032768799036E-01
  5.730123880850E+00  5.833440715961E+00  6.593806566743E+00  8.568376895689E+00
  9.851068903644E+00  1.291164768211E+01  1.354705155421E+01  1.520020401490E+01
  1.768134511853E+01  1.789684518756E+01  2.359367892674E+01  2.515531511588E+01
  2.527219807253E+01  3.552399335543E+01  3.950502742848E+01  5.102172931831E+01
  5.108621443138E+01  8.295799227529E+01

     </array>
    </property>
    <kpoint coords="  0.00000000  0.00000000 -0.24492944" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.614258884862E+01 -7.499523922474E+00 -6.383018769760E+00 -6.383018760073E+00
 -3.394135933844E+00 -8.523231854008E-01  1.251401773537E-01  1.251401864456E-01
  2.497401331583E+00  4.092800923110E+00  6.626358971499E+00  8.508594269369E+00
  8.508594522217E+00  1.136802711580E+01  1.584922767947E+01  1.584923065327E+01
  1.807877774750E+01  1.861388253082E+01  2.539791030125E+01  2.655405827050E+01
  2.655407189308E+01  3.249317233779E+01  3.875152270619E+01  5.697452773738E+01
  5.697472583085E+01  6.140888118832E+01

     </array>
    </property>
    <kpoint coords=" -0.12246472  0.12246472 -0.12246472" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.631063962579E+01 -7.906861864727E+00 -5.434034002257E+00 -5.434033991113E+00
 -2.633941542021E+00 -1.437689188099E+00 -1.437689177210E+00  1.434206570701E+00
  2.541896857721E+00  2.541896872809E+00  6.135489326316E+00  7.436879366783E+00
  1.004287787828E+01  1.004287828219E+01  1.697971233131E+01  1.697971324289E+01
  1.922753859639E+01  2.265339478017E+01  2.265339508596E+01  2.884728608410E+01
  2.884729911504E+01  3.066994760765E+01  3.413791533321E+01  5.001372640351E+01
  5.832845222953E+01  5.832872157353E+01

     </array>
    </property>
    <kpoint coords=" -0.24492944  0.24492944  0.00000000" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.548942444341E+01 -9.390092958220E+00 -7.925025591943E+00 -5.716567028517E+00
 -1.949238132993E+00 -8.292251132546E-01 -4.484961063339E-01  1.019886511969E+00
  1.558865163464E+00  6.281877317152E+00  6.397803026274E+00  8.898417743166E+00
  1.060014361726E+01  1.371133819576E+01  1.458169141388E+01  1.458875591181E+01
  1.620952733199E+01  2.167939816833E+01  2.393228335406E+01  2.494724717944E+01
  2.935968745375E+01  4.681268733809E+01  4.940230969892E+01  5.435032332226E+01
  5.477555865926E+01  6.236089614144E+01

     </array>
    </property>
    <kpoint coords=" -0.36739416  0.36739416  0.12246472" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.412359001187E+01 -1.162804108687E+01 -8.364309717235E+00 -6.618364009979E+00
 -2.771452170865E+00 -1.753770660449E-01  4.716582899287E-02  2.836643472096E+00
  3.668794872401E+00  3.901235283817E+00  9.099475741924E+00  9.999642144108E+00
  1.010566084828E+01  1.101061309714E+01  1.613209188667E+01  1.651463176399E+01
  1.746808868563E+01  1.948076752314E+01  2.108455960236E+01  2.183754879759E+01
  2.738113552627E+01  2.958631724756E+01  4.035168397310E+01  4.295754356702E+01
  5.878477620261E+01  8.561710384629E+01

     </array>
    </property>
    <kpoint coords="  0.24492944 -0.24492944 -0.24492944" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.496499249516E+01 -1.120543558102E+01 -6.010752183115E+00 -6.010752171103E+00
 -3.301829025205E+00 -1.337097690683E+00 -1.337097682777E+00  3.928250797852E+00
  4.503182007255E+00  4.503182059646E+00  5.866719550993E+00  8.997585581371E+00
  8.997585885478E+00  9.565344301751E+00  1.722612785942E+01  1.722612900998E+01
  1.820683424614E+01  2.206333310406E+01  2.206333410161E+01  2.403796342170E+01
  2.749897841338E+01  2.749901291291E+01  4.901227229655E+01  4.901240449715E+01
  6.962933807686E+01  7.427689607996E+01

     </array>
    </property>
    <kpoint coords="  0.12246472 -0.12246472 -0.12246472" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.631063962579E+01 -7.906861864727E+00 -5.434034005788E+00 -5.434033987582E+00
 -2.633941542021E+00 -1.437689188741E+00 -1.437689176569E+00  1.434206570701E+00
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     </array>
    </property>
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    <property dictRef="siesta:eigenenergies">
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     </array>
    </property>
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     </array>
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     </array>
    </property>
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     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
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     </array>
    </property>
    <kpoint coords="  0.73478832 -0.24492944 -0.24492944" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
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  5.878479939796E+01  8.561692623516E+01

     </array>
    </property>
    <kpoint coords="  0.61232360 -0.12246472 -0.12246472" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
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 -1.293158741368E+01 -1.234613159288E+01 -9.007607040768E+00 -7.498714428115E+00
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  4.124689863761E+00  4.656899956252E+00  9.426193608148E+00  1.067510758293E+01
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  3.881519923621E+01  6.032215016975E+01

     </array>
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    <kpoint coords="  0.48985888  0.00000000  0.00000000" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
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 -1.414154483846E+01 -1.107966654557E+01 -7.617694964516E+00 -7.617694961357E+00
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  6.401364237927E+00  6.505447863506E+00  8.381337608441E+00  8.381337639505E+00
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  1.615552095353E+01  1.880421728901E+01  2.165093410601E+01  2.165093508151E+01
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  4.147235006464E+01  4.630279718597E+01

     </array>
    </property>
    <kpoint coords="  0.36739416  0.12246472  0.12246472" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
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     </array>
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    <kpoint coords="  0.24492944  0.24492944  0.24492944" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.496499249651E+01 -1.120543557679E+01 -6.010752183297E+00 -6.010752175309E+00
 -3.301829023682E+00 -1.337097692571E+00 -1.337097683212E+00  3.928250796357E+00
  4.503182008554E+00  4.503182059224E+00  5.866719553415E+00  8.997585581764E+00
  8.997585885052E+00  9.565344305978E+00  1.722612786251E+01  1.722612901223E+01
  1.820683423254E+01  2.206333310059E+01  2.206333409673E+01  2.403796341791E+01
  2.749897840404E+01  2.749901289730E+01  4.901227228418E+01  4.901240448258E+01
  6.962933806980E+01  7.427689610924E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-79.686117                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">380.802124                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">117.077218                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">81.470718                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">28.903730                                                                                           
    </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">2.633105                                                                                            
    </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">0.323266                                                                                            
    </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">-65.053600                                                                                          
    </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">-215.447687                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.447687                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.447689                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-79.6861173                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">81.4707178                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">14.6154492                                                                                          
    </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">-65.0535996                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-105.5644393                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-140.9158149                                                                                        
    </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">-215.4476867                                                                                        
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -1.158246184888E-03 -2.108426221311E-10 -2.108420677007E-10
 -2.108419203194E-10 -1.158245599186E-03 -2.108430798967E-10
 -2.108424559369E-10 -2.108440554647E-10 -1.158246188775E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">40.0257517500                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">1.85573472155                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">1.85573466474                                                                                       
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-02-26" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
