<?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="2023-01-19T14-11-56" />
  <metadata name="siesta:run_UUID"
   content="aa826d50-980b-11ed-7618-48ce3fe34105" />
  <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="C" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="H" id="a2" ref="siesta:e002"
     x3="    0.04830505                               "
     y3="    0.68116979                               "
     z3="    0.81074419                               " />
    <atom elementType="H" id="a3" ref="siesta:e002"
     x3="   -0.85239739                               "
     y3="    0.21539757                               "
     z3="   -0.59216077                               " />
    <atom elementType="H" id="a4" ref="siesta:e002"
     x3="    0.87426379                               "
     y3="    0.09295186                               "
     z3="   -0.59216094                               " />
    <atom elementType="H" id="a5" ref="siesta:e002"
     x3="   -0.07017126                               "
     y3="   -0.98951871                               "
     z3="    0.37357800                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.631386095768E+00  5.631386095768E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.631386095768E+00  0.000000000000E+00  5.631386095768E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  5.631386095768E+00  5.631386095768E+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">methane fcc  With vdW. Pre-packaged molecules
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">ch4
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">2
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">200.000000000                                                                                       
   </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">5
   </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">0.150000000000                                                                                      
   </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">0.316678211486E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Broyden
   </scalar>
  </parameter>
  <parameter name="MD.NumCGSteps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">30
   </scalar>
  </parameter>
  <parameter name="MD.Steps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">30
   </scalar>
  </parameter>
  <parameter name="MD.MaxCGDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxForceTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr">0.155574000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="MD.MaxStressTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-04                                                                                  
   </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=" -0.44629760  0.00000000  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.33472320  0.11157440 -0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.22314880 -0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.33472320 -0.33472320" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.44629760 -0.44629760" weight="  0.01600000" />
  <kpoint coords=" -0.33472320 -0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.00000000  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.11157440 -0.11157440" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.22314880 -0.22314880" weight="  0.01600000" />
  <kpoint coords="  0.11157440  0.33472320 -0.33472320" weight="  0.01600000" />
  <kpoint coords=" -0.22314880 -0.22314880  0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.11157440 -0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  0.00800000" />
  <kpoint coords=" -0.55787201  0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.44629760  0.22314880  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.33472320  0.33472320 -0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.44629760 -0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.55787201 -0.33472320" weight="  0.01600000" />
  <kpoint coords=" -0.44629760  0.00000000  0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.33472320  0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.22314880  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.33472320 -0.11157440" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.44629760 -0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.33472320 -0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.00000000  0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.22314880  0.00000000" weight="  0.01600000" />
  <kpoint coords="  0.11157440  0.33472320 -0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880 -0.22314880  0.44629760" weight="  0.01600000" />
  <kpoint coords=" -0.11157440 -0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.00000000  0.22314880" weight="  0.01600000" />
  <kpoint coords="  0.11157440  0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords="  0.22314880  0.22314880  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.11157440 -0.33472320  0.55787201" weight="  0.01600000" />
  <kpoint coords="  0.00000000 -0.22314880  0.44629760" weight="  0.01600000" />
  <kpoint coords="  0.11157440 -0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords="  0.22314880  0.00000000  0.22314880" weight="  0.01600000" />
  <kpoint coords="  0.33472320  0.11157440  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.66944641  0.22314880  0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.55787201  0.33472320  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.44629760  0.44629760  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.33472320  0.55787201 -0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.66944641 -0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.55787201  0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords=" -0.44629760  0.22314880  0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.33472320  0.33472320  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.44629760  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.55787201 -0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.44629760  0.00000000  0.44629760" weight="  0.01600000" />
  <kpoint coords=" -0.33472320  0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.22314880  0.22314880" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.33472320  0.11157440" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.44629760  0.00000000" weight="  0.01600000" />
  <kpoint coords=" -0.33472320 -0.11157440  0.55787201" weight="  0.01600000" />
  <kpoint coords=" -0.22314880  0.00000000  0.44629760" weight="  0.01600000" />
  <kpoint coords=" -0.11157440  0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.22314880  0.22314880" weight="  0.01600000" />
  <kpoint coords="  0.11157440  0.33472320  0.11157440" weight="  0.01600000" />
  <kpoint coords=" -0.22314880 -0.22314880  0.66944641" weight="  0.01600000" />
  <kpoint coords=" -0.11157440 -0.11157440  0.55787201" weight="  0.01600000" />
  <kpoint coords="  0.00000000  0.00000000  0.44629760" weight="  0.01600000" />
  <kpoint coords="  0.11157440  0.11157440  0.33472320" weight="  0.01600000" />
  <kpoint coords="  0.22314880  0.22314880  0.22314880" weight="  0.01600000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">10.5358910397                                                                                       
   </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           5           0
           0           0           5
           5           0           0

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00

  </array>
 </property>
 <module dictRef="Geom. Optim" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="H" id="a2" ref="siesta:e002"
     x3="    0.04830505                               "
     y3="    0.68116979                               "
     z3="    0.81074419                               " />
    <atom elementType="H" id="a3" ref="siesta:e002"
     x3="   -0.85239739                               "
     y3="    0.21539757                               "
     z3="   -0.59216077                               " />
    <atom elementType="H" id="a4" ref="siesta:e002"
     x3="    0.87426379                               "
     y3="    0.09295186                               "
     z3="   -0.59216094                               " />
    <atom elementType="H" id="a5" ref="siesta:e002"
     x3="   -0.07017126                               "
     y3="   -0.98951871                               "
     z3="    0.37357800                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.980000000000E+00  2.980000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.980000000000E+00  0.000000000000E+00  2.980000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.980000000000E+00  2.980000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   4.214356                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   4.214356                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   4.214356                                                                                            
   </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">33
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">39137
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">200.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">210.074292604                                                                                       
    </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">-78.016093                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">327.497989                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">78.608397                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">194.463834                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-40.835788                                                                                          
     </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">-35.388327                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.801584                                                                                            
     </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">-96.058438                                                                                          
     </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">-0.193688                                                                                           
     </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">-218.266053                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-219.100415                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-219.100415                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-218.2660531                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.6215092                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">9.7629915                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-219.1004151                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-219.1004151                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-11.0170917                                                                                         
     </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">-221.9339955                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1419202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.7915048                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-220.5981664                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-220.5981664                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-9.9687609                                                                                          
     </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">-222.1882781                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3035952                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3726906                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8576234                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8576234                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.5362855                                                                                          
     </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">-221.8644036                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0449205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7275783                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8833704                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8833704                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.6080286                                                                                          
     </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">-221.9044729                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0333413                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0212981                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8973968                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8973968                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.3141567                                                                                          
     </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">-221.8973085                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014888                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0463695                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8973569                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8973569                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.3252790                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974382                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014147                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0201757                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974022                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974022                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.3143004                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974184                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010726                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006164                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974130                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974130                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.3063001                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974130                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000338                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000160                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974130                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.8974130                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.3060470                                                                                          
     </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">-221.897413                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.897413                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-105.074593                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.306047                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-221.897413                                                                                         
     </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="5" rows="3" dataType="xsd:double">
 -2.411976816342E-03 -1.305774900634E-02 -9.306933167780E-03
  8.057353388988E-02  1.201434745872E+00  1.405292290093E+00
 -1.487068539121E+00  3.678127065949E-01 -1.024583846265E+00
  1.531072111782E+00  1.632785914411E-01 -1.030083310297E+00
 -1.196876623540E-01 -1.720273217072E+00  6.567766668057E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.477467380044E-03 -8.049221707947E-04 -1.905132831175E-03

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.72027321707                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.954233095011                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.72027321707                                                                                       
     </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">
 -3.430067657471E-03 -1.016405738106E-06  3.883926832305E-06
 -1.015799375928E-06 -3.417949952452E-03  1.581085546799E-05
  3.883900552356E-06  1.580885610960E-05 -3.371406785658E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.504786881610E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -3.430067657471E-03 -1.016405738106E-06  3.883926832305E-06
 -1.015799375928E-06 -3.417949952452E-03  1.581085546799E-05
  3.883900552356E-06  1.580885610960E-05 -3.371406785658E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.504786881610E-03                                                                                  
    </scalar>
   </property>
   <property title="Stress tensor (normal)" dictRef="siesta:mstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  1.965830108735E-04 -1.016405738106E-06  3.883926832305E-06
 -1.015799375928E-06  2.087007158916E-04  1.581085546799E-05
  3.883900552356E-06  1.580885610960E-05  2.552438826864E-04

    </matrix>
   </property>
   <property title="Pressure (Nonmol)" dictRef="siesta:pmol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.326266587320E-04                                                                                 
    </scalar>
   </property>
   <property title="Stress tensor (nonmol+kin)" dictRef="siesta:tmstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  1.965830108735E-04 -1.016405738106E-06  3.883926832305E-06
 -1.015799375928E-06  2.087007158916E-04  1.581085546799E-05
  3.883900552356E-06  1.580885610960E-05  2.552438826864E-04

    </matrix>
   </property>
   <property title="Pressure (Nonmol+Kin)" dictRef="siesta:tpmol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.326266587320E-04                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="H" id="a2" ref="siesta:e002"
     x3="    0.04830505                               "
     y3="    0.68116979                               "
     z3="    0.81074419                               " />
    <atom elementType="H" id="a3" ref="siesta:e002"
     x3="   -0.85239739                               "
     y3="    0.21539757                               "
     z3="   -0.59216077                               " />
    <atom elementType="H" id="a4" ref="siesta:e002"
     x3="    0.87426379                               "
     y3="    0.09295186                               "
     z3="   -0.59216094                               " />
    <atom elementType="H" id="a5" ref="siesta:e002"
     x3="   -0.07017126                               "
     y3="   -0.98951871                               "
     z3="    0.37357800                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.980000000000E+00  2.980000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.980000000000E+00  0.000000000000E+00  2.980000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.980000000000E+00  2.980000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   4.214356                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   4.214356                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   4.214356                                                                                            
   </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="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-7.30605                                                                                            
    </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=" -0.44629760  0.00000000  0.00000000" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.887231209691E+01 -1.157996127023E+01 -1.114725136868E+01 -1.105623337242E+01
 -7.205222985730E-01  6.050061069824E-01  1.912036141599E+00  4.714075102261E+00
  6.117920428707E+00  7.574574807807E+00  8.431850678444E+00  9.576495284905E+00
  1.271419814939E+01  1.454022484060E+01  1.806505556057E+01  1.972201880745E+01
  2.310531138240E+01  2.400661760346E+01  2.711996222690E+01  3.103142218440E+01
  3.322823992606E+01  3.473806357167E+01  3.766267424890E+01  4.086707059075E+01
  4.348430085870E+01  4.623542327326E+01  5.121874920196E+01  5.686620721188E+01
  5.930780624818E+01  6.278591583752E+01  6.465255152945E+01  6.751672868111E+01
  7.122202956793E+01

     </array>
    </property>
    <kpoint coords=" -0.33472320  0.11157440 -0.11157440" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.894147174921E+01 -1.151097501091E+01 -1.106991663427E+01 -1.094668548496E+01
 -8.261775138709E-01  1.045989216542E+00  1.852448327757E+00  4.510929722852E+00
  5.195264676184E+00  7.953979325149E+00  9.681842000550E+00  1.131669798441E+01
  1.254659818687E+01  1.336398901969E+01  1.648902473395E+01  1.806209547821E+01
  2.170944955817E+01  2.363052994669E+01  2.735833375842E+01  2.926707011358E+01
  3.099677005448E+01  3.453536022089E+01  3.837058760851E+01  4.142111374940E+01
  4.268395134285E+01  4.563633105684E+01  5.023033728593E+01  5.433651069374E+01
  5.873958845721E+01  6.200840311416E+01  6.484867266934E+01  6.614845914655E+01
  6.765822537003E+01

     </array>
    </property>
    <kpoint coords=" -0.22314880  0.22314880 -0.22314880" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.894905596411E+01 -1.166890978319E+01 -1.095321674853E+01 -1.085902022178E+01
 -8.619507555903E-01  9.913786806433E-01  2.419916201526E+00  4.004732966284E+00
  6.161268169565E+00  8.423079569446E+00  9.897328917526E+00  1.086524760823E+01
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  1.207211328570E+01  1.456015563207E+01  1.817937472966E+01  1.961906590316E+01
  2.237299187560E+01  2.425714716168E+01  2.631755915442E+01  2.808106091923E+01
  3.147900641629E+01  3.647557005515E+01  3.896982953543E+01  4.172956026680E+01
  4.279535849775E+01  4.702416146796E+01  4.876573580342E+01  5.524003181609E+01
  6.000237140862E+01  6.136319539491E+01  6.344337417495E+01  6.543463392121E+01
  6.757785727445E+01

     </array>
    </property>
    <kpoint coords=" -0.22314880  0.00000000  0.44629760" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.884274644496E+01 -1.156642971635E+01 -1.133180670486E+01 -1.105579321860E+01
  2.933110933621E-01  1.099288743991E+00  2.182121799372E+00  3.569948893506E+00
  5.868945062698E+00  7.379822622167E+00  7.704701558677E+00  9.876981122772E+00
  1.190553107138E+01  1.415509527486E+01  1.887084446460E+01  2.213449228202E+01
  2.356787134882E+01  2.432084753445E+01  2.589254833387E+01  2.792091348804E+01
  2.963409435903E+01  3.740666664885E+01  4.001263467714E+01  4.323174716213E+01
  4.476354704376E+01  4.600335938195E+01  4.857525853438E+01  5.443761531605E+01
  5.719227718985E+01  5.960665970876E+01  6.179802497344E+01  6.516120107965E+01
  6.855488506207E+01

     </array>
    </property>
    <kpoint coords=" -0.11157440  0.11157440  0.33472320" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.892816703612E+01 -1.156109372308E+01 -1.104778203433E+01 -1.102166461441E+01
 -7.174706702019E-01  1.864858020226E+00  3.050088113910E+00  4.025375695739E+00
  5.225012729611E+00  6.273008836612E+00  8.733963160669E+00  1.008619113494E+01
  1.248374181234E+01  1.443309651451E+01  1.848609966721E+01  2.122104842016E+01
  2.287702379363E+01  2.489289361002E+01  2.572606003851E+01  2.762116426837E+01
  2.974183395973E+01  3.754169523361E+01  4.117848321415E+01  4.340859639829E+01
  4.544749297244E+01  4.691456684014E+01  4.823892608598E+01  5.302571797687E+01
  5.557903005743E+01  5.807514102598E+01  6.332917643235E+01  6.656332568828E+01
  6.860576894617E+01

     </array>
    </property>
    <kpoint coords="  0.00000000  0.22314880  0.22314880" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.898787038964E+01 -1.143911379085E+01 -1.107769059789E+01 -1.086297209971E+01
 -1.131230115865E+00  1.906031188256E+00  2.296972755855E+00  4.886706553782E+00
  5.270226300839E+00  6.126560711755E+00  9.422479944628E+00  1.229038188347E+01
  1.246522817144E+01  1.456027211533E+01  1.695541200615E+01  1.829523165013E+01
  2.117280823720E+01  2.497580301651E+01  2.599505501338E+01  2.751811745239E+01
  3.175042638015E+01  3.629927321747E+01  3.938606236391E+01  4.134869493733E+01
  4.417079433324E+01  4.648509062216E+01  4.988284497303E+01  5.150863616306E+01
  5.548724404748E+01  5.953314262158E+01  6.659425815268E+01  6.741983517840E+01
  6.882161339922E+01

     </array>
    </property>
    <kpoint coords="  0.11157440  0.33472320  0.11157440" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.894210068851E+01 -1.153328298977E+01 -1.104751945750E+01 -1.095441130681E+01
 -7.576937791950E-01  1.003858489580E+00  1.961021732411E+00  4.705128653267E+00
  5.146838028787E+00  7.235096920162E+00  9.909518221515E+00  1.110651846475E+01
  1.282244390028E+01  1.446854661365E+01  1.610019527822E+01  1.857402872293E+01
  2.074379291706E+01  2.505658334131E+01  2.673834043498E+01  2.861564419361E+01
  3.217218268447E+01  3.542856733930E+01  3.851301235315E+01  4.126226434552E+01
  4.307058447243E+01  4.602884958783E+01  4.836720294712E+01  5.446447087323E+01
  5.943688348621E+01  6.073210515687E+01  6.397263034266E+01  6.689739751949E+01
  6.875719804820E+01

     </array>
    </property>
    <kpoint coords=" -0.22314880 -0.22314880  0.66944641" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.887633913248E+01 -1.166709419429E+01 -1.117131285130E+01 -1.097534190029E+01
  2.876233720711E-01  7.461200479591E-01  2.579035178211E+00  3.375550148491E+00
  5.778547650524E+00  7.564971602349E+00  8.164122946490E+00  1.039724559544E+01
  1.227264568095E+01  1.515321382940E+01  1.761710648205E+01  1.909716818871E+01
  2.240187625945E+01  2.358144557897E+01  2.629456046914E+01  2.855892043662E+01
  2.997655894057E+01  3.679097030417E+01  3.995469872667E+01  4.265217562488E+01
  4.394744621200E+01  4.562760225209E+01  4.767129618798E+01  5.363962853917E+01
  5.772176309604E+01  6.243453216448E+01  6.399151495208E+01  6.583970514844E+01
  6.838760177870E+01

     </array>
    </property>
    <kpoint coords=" -0.11157440 -0.11157440  0.55787201" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.881468001154E+01 -1.163646498098E+01 -1.132367797519E+01 -1.110334367665E+01
  3.366786797542E-01  1.563999067671E+00  1.853165609973E+00  4.359745883628E+00
  5.449266956826E+00  7.170405472869E+00  7.662395843200E+00  9.066638838237E+00
  1.082707244718E+01  1.415212732238E+01  2.066686391225E+01  2.224779849668E+01
  2.336005912482E+01  2.515773170064E+01  2.641022908845E+01  2.895276214862E+01
  2.980028915093E+01  3.761711507112E+01  4.092743889071E+01  4.263021642647E+01
  4.448265141018E+01  4.739340675814E+01  4.841536542614E+01  5.343534587929E+01
  5.658678601641E+01  5.923449829915E+01  6.239004613822E+01  6.438536067126E+01
  6.828960309731E+01

     </array>
    </property>
    <kpoint coords="  0.00000000  0.00000000  0.44629760" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.884726702891E+01 -1.165226983880E+01 -1.114639926233E+01 -1.114059167782E+01
 -2.909752409302E-01  1.982150310894E+00  2.310518204470E+00  4.995100922696E+00
  5.125617670468E+00  6.446483602331E+00  8.691049151393E+00  8.774420020591E+00
  9.632037345582E+00  1.432900875929E+01  2.141388376329E+01  2.175923049231E+01
  2.450657651754E+01  2.470570085744E+01  2.719876626509E+01  2.817184246419E+01
  3.091706874052E+01  3.948782696236E+01  4.047383709024E+01  4.391616949097E+01
  4.725426861125E+01  4.784880463307E+01  4.863608826644E+01  5.283476617319E+01
  5.500308949890E+01  5.716879319332E+01  6.177112860896E+01  6.264652452830E+01
  6.744753223950E+01

     </array>
    </property>
    <kpoint coords="  0.11157440  0.11157440  0.33472320" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.892736914583E+01 -1.156623860456E+01 -1.105449591006E+01 -1.100912484778E+01
 -7.131642058876E-01  1.942510832566E+00  2.900377060597E+00  3.830987620950E+00
  5.383767599770E+00  6.415143288286E+00  8.789561801563E+00  1.002175573635E+01
  1.249710993982E+01  1.436112203573E+01  1.839473450911E+01  2.071254690261E+01
  2.281809003809E+01  2.431855877546E+01  2.623341088064E+01  2.751014614120E+01
  3.052649612420E+01  3.753937932381E+01  4.113642629249E+01  4.363269178155E+01
  4.546392971444E+01  4.676595096051E+01  4.809675348987E+01  5.313656457520E+01
  5.590190449397E+01  5.849959865131E+01  6.321381289569E+01  6.650641815586E+01
  6.783509428386E+01

     </array>
    </property>
    <kpoint coords="  0.22314880  0.22314880  0.22314880" weight="  0.01600000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="33" dataType="xsd:double">
 -1.894556466030E+01 -1.170556057321E+01 -1.092954112717E+01 -1.089018004146E+01
 -7.271241358228E-01  1.090682487358E+00  2.540101967168E+00  4.472418373501E+00
  6.257765714423E+00  7.101599207633E+00  9.669362055095E+00  1.081485054042E+01
  1.172311244720E+01  1.458402960847E+01  1.627382390421E+01  1.794977250065E+01
  2.110192808478E+01  2.469373659875E+01  2.676496607698E+01  2.873274334145E+01
  3.168872579958E+01  3.670226763030E+01  3.771622884650E+01  4.215627630944E+01
  4.336010269540E+01  4.714089171491E+01  4.899952564373E+01  5.331359499219E+01
  5.775146140834E+01  5.881908855520E+01  6.576837671138E+01  6.710049100402E+01
  6.883347637489E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-105.074593                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">327.497989                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">78.608397                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">170.039728                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-37.352422                                                                                          
    </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">-17.791875                                                                                          
    </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">2.641507                                                                                            
    </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">-90.351071                                                                                          
    </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">-0.193688                                                                                           
    </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">-221.897413                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-221.897413                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-221.897413                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-105.0745930                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">170.0397278                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">108.7349544                                                                                         
    </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">-90.3510705                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-379.2185723                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-30.9087640                                                                                         
    </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">-221.8974130                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Force Summary">
  <!--Output: matrix fa(1:3,1:na_u)-->
   <property dictRef="siesta:forces">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa" columns="5" rows="3" dataType="xsd:double">
 -2.411976816342E-03 -1.305774900634E-02 -9.306933167780E-03
  8.057353388988E-02  1.201434745872E+00  1.405292290093E+00
 -1.487068539121E+00  3.678127065949E-01 -1.024583846265E+00
  1.531072111782E+00  1.632785914411E-01 -1.030083310297E+00
 -1.196876623540E-01 -1.720273217072E+00  6.567766668057E-01

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.477467380044E-03 -8.049221707947E-04 -1.905132831175E-03

    </array>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -4.666881453401E-02 -1.382901319152E-05  5.284393169498E-05
 -1.382076314900E-05 -4.650394346308E-02  2.151193373264E-04
  5.284357413524E-05  2.150921344559E-04 -4.587068644430E-02

   </matrix>
  </property>
  <property dictRef="siesta:cstress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
  2.674669129343E-03 -1.382488817026E-05  5.284375291511E-05
 -1.382488817026E-05  2.839540200278E-03  2.151057358912E-04
  5.284375291511E-05  2.151057358912E-04  3.472797219055E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">52.9271840000                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">74.2581885798                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-4.79964251275                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-12-08" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
