<?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="2023-01-19T14-18-35" />
  <metadata name="siesta:run_UUID"
   content="984b3ad0-980c-11ed-5a5d-04ae8ede2eeb" />
  <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="Ge" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Ge" id="a2" ref="siesta:e001"
     x3="    1.41250000                               "
     y3="    1.41250000                               "
     z3="    1.41250000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.338478429713E+00  5.338478429713E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  5.338478429713E+00  5.338478429713E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.338478429713E+00  0.000000000000E+00  5.338478429713E+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">
   bulk Ge with SOC with various types of WFS output
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">ge_fatbands_so
   </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">90.0000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.300000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-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">false
   </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">64
   </scalar>
  </property>
  <kpoint coords=" -0.07356011 -0.07356011 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.07356011 -0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.22068034  0.22068034 -0.36780057" weight="  0.01562500" />
  <kpoint coords=" -0.22068034 -0.22068034  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.22068034  0.07356011  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.07356011  0.22068034 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.36780057 -0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.36780057 -0.07356011  0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.36780057  0.22068034  0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.22068034  0.36780057  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.07356011  0.51492080 -0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.51492080  0.07356011  0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.07356011 -0.22068034 -0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.22068034 -0.07356011 -0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.36780057  0.07356011 -0.51492080" weight="  0.01562500" />
  <kpoint coords=" -0.07356011 -0.36780057 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.07356011 -0.22068034  0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.22068034 -0.07356011 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.36780057  0.07356011 -0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.07356011 -0.36780057  0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.07356011 -0.07356011  0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.07356011  0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.22068034  0.22068034 -0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.22068034 -0.22068034  0.36780057" weight="  0.01562500" />
  <kpoint coords=" -0.22068034  0.07356011  0.36780057" weight="  0.01562500" />
  <kpoint coords=" -0.07356011  0.22068034  0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.36780057  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.36780057 -0.07356011  0.51492080" weight="  0.01562500" />
  <kpoint coords="  0.22068034 -0.36780057 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.36780057 -0.22068034 -0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.51492080 -0.07356011 -0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.07356011 -0.51492080  0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.22068034 -0.36780057  0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.36780057 -0.22068034  0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.51492080 -0.07356011 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.07356011 -0.51492080  0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.07356011 -0.22068034  0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.22068034 -0.07356011  0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.36780057  0.07356011  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.07356011 -0.36780057  0.51492080" weight="  0.01562500" />
  <kpoint coords=" -0.07356011 -0.07356011  0.51492080" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.07356011  0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.22068034  0.22068034  0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.22068034 -0.22068034  0.66204103" weight="  0.01562500" />
  <kpoint coords="  0.36780057 -0.51492080  0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.51492080 -0.36780057 -0.07356011" weight="  0.01562500" />
  <kpoint coords="  0.66204103 -0.22068034 -0.22068034" weight="  0.01562500" />
  <kpoint coords="  0.22068034 -0.66204103  0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.22068034  0.07356011 -0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.07356011  0.22068034 -0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.36780057 -0.51492080" weight="  0.01562500" />
  <kpoint coords=" -0.36780057 -0.07356011 -0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.36780057  0.22068034 -0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.22068034  0.36780057 -0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.07356011  0.51492080 -0.36780057" weight="  0.01562500" />
  <kpoint coords=" -0.51492080  0.07356011  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.51492080  0.36780057  0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.36780057  0.51492080 -0.07356011" weight="  0.01562500" />
  <kpoint coords=" -0.22068034  0.66204103 -0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.66204103  0.22068034  0.22068034" weight="  0.01562500" />
  <kpoint coords=" -0.07356011 -0.07356011 -0.36780057" weight="  0.01562500" />
  <kpoint coords="  0.07356011  0.07356011 -0.51492080" weight="  0.01562500" />
  <kpoint coords="  0.22068034  0.22068034 -0.66204103" weight="  0.01562500" />
  <kpoint coords=" -0.22068034 -0.22068034 -0.22068034" weight="  0.01562500" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">7.99030662741                                                                                       
   </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">
           0           4           0
           0           0           4
           4           0           0

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  5.000000000000E-01  5.000000000000E-01  5.000000000000E-01

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Ge" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Ge" id="a2" ref="siesta:e001"
     x3="    1.41250000                               "
     y3="    1.41250000                               "
     z3="    1.41250000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.825000000000E+00  2.825000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.825000000000E+00  2.825000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.825000000000E+00  0.000000000000E+00  2.825000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   3.995153                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   3.995153                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   3.995153                                                                                            
   </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">47062
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">4.00000000000                                                                                       
   </scalar>
  </property>
  <property dictRef="siesta:svec">
   <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  0.000000000000E+00  0.000000000000E+00  4.000000000000E+00

   </array>
  </property>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          20          20          20

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">90.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">103.892935033                                                                                       
    </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">-74.554686                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">266.528802                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">29.465510                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">76.216618                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">15.889772                                                                                           
     </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">2.782739                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.031434                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.178914                                                                                            
     </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">-155.411443                                                                                         
     </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">-298.509399                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.438127                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.439904                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-298.5093985                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.8441163                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0681326                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.4381272                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.4399037                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4235130                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.129670742535                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
 -1.111996108566E-04 -1.111996156907E-04  1.296706471750E-01

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.4895885                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0042451                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7529366                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.4638048                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.4654976                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2609064                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.922330032720E-01                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  7.092598833323E-04  7.092598837306E-04  9.222754899386E-02

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5379071                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0127454                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0246223                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5005163                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5005172                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6165822                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.674821360931E-05                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  5.381104043201E-07  5.381066678090E-07  6.705167061583E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006713                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003957                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0103098                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5005966                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5005976                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6127635                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.146615093075E-05                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.195237221477E-07  1.195202523307E-07  1.456374794095E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006369                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016971                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006180                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006192                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6090603                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.569306965064E-06                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.666865592787E-08  3.666542810229E-08  5.669404523623E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006198                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000157                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011062                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006189                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006201                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6084787                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.456378711239E-06                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.869739269092E-08  2.869419520111E-08  4.545708205406E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006201                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000210                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003293                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006195                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.5006207                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6079484                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.254717978577E-06                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.612007169018E-08  1.611690374410E-08  2.536959544663E-07

    </array>
   </property>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.500620                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.500621                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-74.448185                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.607948                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-297.500620                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:stot">
     <scalar dataType="xsd:double" units="siestaUnits:spin">0.254717978577E-06                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:svec">
     <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.612007169018E-08  1.611690374410E-08  2.536959544663E-07

     </array>
    </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">
 -1.504825319287E-02 -1.504825344415E-02 -1.504852028914E-02
  1.504825321947E-02  1.504825344475E-02  1.504852025898E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.659861462832E-11  5.965950405148E-13 -3.016515832842E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.150485202891E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.150483423088E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.150485202891E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -3.536043146408E-04  4.883830434866E-04  4.883828907458E-04
  4.883830428395E-04 -3.536043209088E-04  4.883828973389E-04
  4.883828579701E-04  4.883828651007E-04 -3.536041955051E-04

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Ge" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Ge" id="a2" ref="siesta:e001"
     x3="    1.41250000                               "
     y3="    1.41250000                               "
     z3="    1.41250000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.825000000000E+00  2.825000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.825000000000E+00  2.825000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.825000000000E+00  0.000000000000E+00  2.825000000000E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.60795                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">64
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords=" -0.07356011 -0.07356011 -0.07356011" weight="  0.01562500" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.615730682853E+01 -1.615684910506E+01 -5.977273521760E+00 -5.977223998920E+00
 -3.999460450554E+00 -3.999134717574E+00 -3.866331343109E+00 -3.866001369089E+00
 -2.546719218479E+00 -2.545533248331E+00 -6.484801915173E-01 -6.483369276810E-01
 -5.006331032973E-01 -5.004890601799E-01  4.318288727403E-02  4.348663574687E-02
  5.321214221206E+00  5.321529368166E+00  5.330101461292E+00  5.330415908855E+00
  7.419150226637E+00  7.419882924270E+00  8.627811710709E+00  8.628795731413E+00
  1.014467711567E+01  1.014493894334E+01  1.027178255490E+01  1.027204403749E+01
  2.024820070455E+01  2.024834867438E+01  2.123269457793E+01  2.123288158844E+01
  2.127157549945E+01  2.127183706345E+01  2.657032394170E+01  2.657059720751E+01
  2.666233787960E+01  2.666261747041E+01  3.569358621267E+01  3.569425723237E+01
  3.717639273603E+01  3.717692743107E+01  3.813870772285E+01  3.813896780722E+01
  3.830471357558E+01  3.830503623532E+01  4.783097501642E+01  4.783130623104E+01
  4.830821764203E+01  4.830855327820E+01  6.015785134808E+01  6.015856063945E+01

     </array>
    </property>
    <kpoint coords="  0.07356011  0.07356011 -0.22068034" weight="  0.01562500" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.571865403345E+01 -1.571822587574E+01 -7.840679413484E+00 -7.840025057225E+00
 -5.159639603531E+00 -5.159525672017E+00 -5.048076897433E+00 -5.047625076386E+00
 -1.632790096747E+00 -1.632126012374E+00 -9.237129586615E-01 -9.234261001005E-01
  1.041440489222E+00  1.041614470446E+00  1.482750819445E+00  1.483392020665E+00
  4.098653046117E+00  4.099438015805E+00  6.297302462205E+00  6.297998452157E+00
  7.530779463053E+00  7.531472195263E+00  9.518820037679E+00  9.519392633776E+00
  1.113774807779E+01  1.113811212644E+01  1.377731595273E+01  1.377805554592E+01
  1.667735509866E+01  1.667795465878E+01  1.774470625291E+01  1.774527168660E+01
  1.965481337909E+01  1.965521229430E+01  2.313829372918E+01  2.313861978123E+01
  2.847852793195E+01  2.847889966514E+01  3.297642062016E+01  3.297698629218E+01
  3.377950783802E+01  3.377990308708E+01  3.742175808884E+01  3.742253353736E+01
  4.009560815803E+01  4.009616085860E+01  4.351458309271E+01  4.351524052433E+01
  6.019025386730E+01  6.019075586324E+01  7.434692140866E+01  7.434735302484E+01

     </array>
    </property>
    <kpoint coords="  0.22068034  0.22068034 -0.36780057" weight="  0.01562500" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.425324500882E+01 -1.425290150292E+01 -1.116639534364E+01 -1.116572970976E+01
 -6.313561073437E+00 -6.313270556470E+00 -5.380989788429E+00 -5.380443586431E+00
 -2.207766660039E+00 -2.207324197461E+00  2.502208161372E-02  2.580051039104E-02
  9.212286279878E-01  9.213770133691E-01  3.986166510989E+00  3.986432843630E+00
  6.379947531413E+00  6.380783468188E+00  8.322884776229E+00  8.323399364707E+00
  8.513128028398E+00  8.513598405501E+00  9.646777347801E+00  9.647285257684E+00
  9.753814808317E+00  9.754270222870E+00  1.279432253237E+01  1.279476586088E+01
  1.889385228900E+01  1.889436448281E+01  1.965459549877E+01  1.965492585215E+01
  2.133474126914E+01  2.133537225113E+01  2.246120660350E+01  2.246173829470E+01
  2.356335890092E+01  2.356361675581E+01  2.479329655313E+01  2.479365251001E+01
  3.137503341500E+01  3.137558164798E+01  3.331723210939E+01  3.331772804204E+01
  3.979225884131E+01  3.979265789607E+01  4.976805698721E+01  4.976865943145E+01
  5.430489664059E+01  5.430560486503E+01  6.164650292339E+01  6.164713975564E+01

     </array>
    </property>
    <kpoint coords=" -0.22068034 -0.22068034  0.07356011" weight="  0.01562500" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.526052392398E+01 -1.526007591090E+01 -9.188628851613E+00 -9.188231464183E+00
 -6.207548325260E+00 -6.207071213416E+00 -4.533247017906E+00 -4.532680499398E+00
 -1.959113082801E+00 -1.958675230531E+00  2.034422477934E-01  2.035337004400E-01
  5.031565905738E-01  5.039468194859E-01  2.409568891755E+00  2.410172374425E+00
  4.337032153058E+00  4.337748883699E+00  6.838815061064E+00  6.839209803471E+00
  7.857523408547E+00  7.857797482434E+00  9.916955290413E+00  9.917687709086E+00
  1.247766000638E+01  1.247843360192E+01  1.526951868821E+01  1.526991014689E+01
  1.554829340054E+01  1.554880843665E+01  1.697029798683E+01  1.697088013577E+01
  1.821178872370E+01  1.821221464503E+01  2.392250682782E+01  2.392291459971E+01
  2.830538058578E+01  2.830576625561E+01  3.162257192256E+01  3.162305618369E+01
  3.317123540044E+01  3.317170323362E+01  3.662802401264E+01  3.662852998425E+01
  4.081849211014E+01  4.081923252237E+01  4.730834503851E+01  4.730898067925E+01
  4.819905526593E+01  4.819966220564E+01  6.547069593361E+01  6.547130868565E+01

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  4.914237838784E+01  4.914320419812E+01  6.495613602294E+01  6.495665428370E+01

     </array>
    </property>
    <kpoint coords="  0.22068034  0.22068034 -0.66204103" weight="  0.01562500" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.378952884805E+01 -1.378888724695E+01 -1.128302194880E+01 -1.128295681982E+01
 -7.833567120373E+00 -7.832805526422E+00 -5.712302920238E+00 -5.711816302756E+00
 -1.981714267783E+00 -1.980892395745E+00  1.574027537434E+00  1.574671564903E+00
  2.139877105213E+00  2.140191720032E+00  3.383540602233E+00  3.384022051431E+00
  4.345899463134E+00  4.346337826143E+00  5.797253357119E+00  5.797806281120E+00
  1.058245071870E+01  1.058270969119E+01  1.189444511466E+01  1.189510785512E+01
  1.352496863572E+01  1.352522476495E+01  1.453305851586E+01  1.453344624603E+01
  1.723532670299E+01  1.723603747473E+01  1.816501320187E+01  1.816549249461E+01
  1.967810811570E+01  1.967865696315E+01  2.030441329996E+01  2.030499697417E+01
  2.335981998300E+01  2.336057147457E+01  2.364911804915E+01  2.364989252862E+01
  2.778263911411E+01  2.778308867212E+01  2.948906952058E+01  2.948955991180E+01
  4.077177780045E+01  4.077236555972E+01  4.658838767352E+01  4.658900021713E+01
  4.747828710462E+01  4.747889390449E+01  6.392366325500E+01  6.392436089601E+01

     </array>
    </property>
    <kpoint coords=" -0.22068034 -0.22068034 -0.22068034" weight="  0.01562500" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.487154419622E+01 -1.487097988205E+01 -1.035687216636E+01 -1.035686987228E+01
 -4.950193280434E+00 -4.949918471632E+00 -4.818085463820E+00 -4.817808181216E+00
 -3.350479841931E+00 -3.349207331670E+00  1.502602646617E-01  1.505195101330E-01
  2.679580091267E-01  2.682218831236E-01  4.468438772018E+00  4.468985927673E+00
  6.351841521089E+00  6.352074733703E+00  6.430082471704E+00  6.430315006002E+00
  7.220948323994E+00  7.221702670056E+00  9.923971216053E+00  9.924309710295E+00
  1.205488624248E+01  1.205507081392E+01  1.222181183164E+01  1.222199644525E+01
  1.813514553120E+01  1.813533319811E+01  1.826128319331E+01  1.826172564452E+01
  1.848895062730E+01  1.848924747018E+01  2.640524602871E+01  2.640559215737E+01
  2.673687249879E+01  2.673722782804E+01  2.711208798285E+01  2.711280856829E+01
  3.366797885097E+01  3.366838798964E+01  3.410005907673E+01  3.410046124401E+01
  4.746765360242E+01  4.746848231222E+01  5.112665477801E+01  5.112698482995E+01
  5.222168187087E+01  5.222207830549E+01  6.707293027197E+01  6.707352616117E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-74.448185                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">266.528802                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">29.465510                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">76.369736                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">15.884664                                                                                           
    </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">2.652729                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-0.031042                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.185327                                                                                            
    </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">-155.498741                                                                                         
    </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">-297.500620                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-297.500620                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-297.500621                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-74.4481853                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">76.3697355                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">15.9074948                                                                                          
    </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">-0.0310419                                                                                          
    </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">-155.4987410                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-88.3655111                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-145.8825559                                                                                        
    </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">-297.5006195                                                                                        
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -4.811069584140E-03  6.644842013070E-03  6.644839934909E-03
  6.644842004265E-03 -4.811069669421E-03  6.644840024613E-03
  6.644839488970E-03  6.644839585987E-03 -4.811067963203E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">45.0905312500                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">7.70826576988                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">6.95298773612                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">0.254717978577E-06                                                                                  
   </scalar>
  </property>
  <property dictRef="siesta:svec">
   <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.612007169018E-08  1.611690374410E-08  2.536959544663E-07

   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-18-50" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
