<?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="2023-01-19T14-35-04" />
  <metadata name="siesta:run_UUID"
   content="e5e3f780-980e-11ed-5b6d-355e7be36f9e" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        12" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    3.35400000                               " />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="    1.42085901                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="    1.23050000                               "
     y3="    0.71042951                               "
     z3="    3.35400000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  4.650617846203E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
 -2.325308923101E+00  4.027553198105E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.267628789611E+01

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">Graphite. VDW-DF. Unconverged test.
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">graphite_vdw_df
   </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">100.000000000                                                                                       
   </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">0
   </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">0.250000000000                                                                                      
   </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">0.190000000000E-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">25
   </scalar>
  </property>
  <kpoint coords=" -0.54041725 -0.93603014  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.27020863 -0.78002512  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.00000000 -0.62402009  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.27020863 -0.46801507  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.54041725 -0.31201005  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.54041725 -0.62402009  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.27020863 -0.46801507  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.00000000 -0.31201005  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.27020863 -0.15600502  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.54041725 -0.00000000  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.54041725 -0.31201005  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.27020863 -0.15600502  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.00000000  0.00000000  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.27020863  0.15600502  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.54041725  0.31201005  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.54041725  0.00000000  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.27020863  0.15600502  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.00000000  0.31201005  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.27020863  0.46801507  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.54041725  0.62402009  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.54041725  0.31201005  0.12391611" weight="  0.04000000" />
  <kpoint coords=" -0.27020863  0.46801507  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.00000000  0.62402009  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.27020863  0.78002512  0.12391611" weight="  0.04000000" />
  <kpoint coords="  0.54041725  0.93603014  0.12391611" weight="  0.04000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">6.15250000000                                                                                       
   </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
           5           0           0
           0           0           2

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  0.000000000000E+00  0.000000000000E+00  5.000000000000E-01

  </array>
 </property>
 <module dictRef="Single-Point" 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="C" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    3.35400000                               " />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="    1.42085901                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="    1.23050000                               "
     y3="    0.71042951                               "
     z3="    3.35400000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.461000000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
 -1.230500000000E+00  2.131288518714E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  6.708000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   2.461000                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   2.461000                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   6.708000                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">120.000000                                                                                          
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">52
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">137172
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          16          16          48

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">141.513552020                                                                                       
    </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">-231.869559                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1035.253114                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">234.649258                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">447.642001                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-45.755615                                                                                          
     </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">-28.523911                                                                                          
     </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">2.759711                                                                                            
     </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">-193.425812                                                                                         
     </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">-608.288791                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-617.907482                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-617.907482                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-608.2887905                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.7892418                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.8265243                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-617.9074817                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-617.9074817                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.3673467                                                                                          
     </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">-618.3796963                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0448507                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.8550018                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.1499847                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.1499847                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.8256119                                                                                          
     </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">-618.4881181                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0833967                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0449245                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3474698                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3474698                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8028146                                                                                          
     </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">-618.3474666                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018355                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0151433                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3474795                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3474795                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8265253                                                                                          
     </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">-618.3475115                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003762                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0112148                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3474957                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3474957                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8277578                                                                                          
     </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">-618.3475298                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010358                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004288                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3475144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3475144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8311356                                                                                          
     </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">-618.3475144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000105                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0002692                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3475144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.3475144                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8311384                                                                                          
     </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">-618.347514                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.347514                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-242.639660                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.831138                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.347514                                                                                         
     </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="4" rows="3" dataType="xsd:double">
 -7.860759689828E-04  4.543504916034E-04 -3.577620422605E-06
  7.870699641601E-04 -4.533842040268E-04 -3.577642569755E-06
  1.565404029392E-03 -9.042831576618E-04 -6.488023749157E-06
 -1.564636104307E-03  9.027635688151E-04 -6.488037886573E-06

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.761920261554E-06 -5.533012701864E-07 -2.013132462809E-05

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.156540402939E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.825670533350E-03                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.156540402939E-02                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -1.117706691363E-02 -3.077892107039E-05  2.188673667275E-13
 -3.077890353701E-05 -1.121261104561E-02 -4.172393141379E-13
  2.066707045116E-13 -4.204930883333E-13  1.239495717690E-03

    </matrix>
   </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="C" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    3.35400000                               " />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="    1.42085901                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="    1.23050000                               "
     y3="    0.71042951                               "
     z3="    3.35400000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.461000000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
 -1.230500000000E+00  2.131288518714E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  6.708000000000E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-5.83114                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">25
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords=" -0.54041725 -0.93603014  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.975505507453E+01 -1.968034546114E+01 -1.872229452062E+01 -1.867274564295E+01
 -1.487439258761E+01 -1.480963749648E+01 -7.784665493874E+00 -7.299407258631E+00
 -4.709164376849E+00 -4.588902224043E+00  4.717335308846E+00  5.182313559761E+00
  6.059317476409E+00  6.116214480092E+00  7.271810921494E+00  8.459061983545E+00
  1.057568607535E+01  1.173733694883E+01  1.393822491752E+01  1.428068704203E+01
  1.715722958577E+01  1.744076860177E+01  1.861808198730E+01  1.897390045352E+01
  1.950197534563E+01  2.184921708311E+01  2.641580648905E+01  2.909062156173E+01
  3.525684312136E+01  3.595371336374E+01  4.534204354856E+01  4.656954462925E+01
  4.689442050041E+01  4.954589344869E+01  5.341185826113E+01  5.375184219640E+01
  5.703318868154E+01  5.750629645860E+01  6.161308479683E+01  6.235569654945E+01
  6.699100067995E+01  6.910849783495E+01  7.605321077963E+01  7.624623459214E+01
  1.063559388982E+02  1.064947797268E+02  1.485284114894E+02  1.567261183746E+02
  1.628948923793E+02  1.664034384782E+02  1.806022887991E+02  1.884205655999E+02

     </array>
    </property>
    <kpoint coords=" -0.27020863 -0.78002512  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.975524257612E+01 -1.968054254923E+01 -1.872380303893E+01 -1.867426654900E+01
 -1.487217450870E+01 -1.480732060894E+01 -7.784584791408E+00 -7.299326138111E+00
 -4.709282276891E+00 -4.589019076314E+00  4.717997956555E+00  5.182547321064E+00
  6.059046947250E+00  6.116137372647E+00  7.271477066932E+00  8.457887085991E+00
  1.057628149888E+01  1.173753931189E+01  1.393965949154E+01  1.428075963223E+01
  1.715810235103E+01  1.744112525011E+01  1.861592286506E+01  1.897058212466E+01
  1.950059984852E+01  2.184886652826E+01  2.641553100939E+01  2.909054288164E+01
  3.525849012712E+01  3.595407947863E+01  4.534255171389E+01  4.656811966962E+01
  4.689450503142E+01  4.953983719998E+01  5.340812083193E+01  5.375071265694E+01
  5.703225004724E+01  5.750696962210E+01  6.161611543625E+01  6.235933162070E+01
  6.699873230458E+01  6.911349153057E+01  7.605379267869E+01  7.624663028646E+01
  1.063468340005E+02  1.064854336515E+02  1.485349377065E+02  1.567344032361E+02
  1.628961036416E+02  1.664084808869E+02  1.806049584997E+02  1.884206870032E+02

     </array>
    </property>
    <kpoint coords="  0.00000000 -0.62402009  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -2.195186473371E+01 -2.179232349495E+01 -1.741312803277E+01 -1.730038801578E+01
 -1.224668768780E+01 -1.222877490849E+01 -9.987181719500E+00 -8.947103336728E+00
 -3.171493971602E+00 -2.437472131644E+00  1.543507508969E+00  1.809229801778E+00
  4.019698096665E+00  6.908730823903E+00  8.854681502771E+00  1.092110966837E+01
  1.258877323102E+01  1.259959125739E+01  1.358611048917E+01  1.510333391221E+01
  1.767010178813E+01  1.773573983623E+01  1.910539276979E+01  2.023647824721E+01
  2.265263874507E+01  2.454020440814E+01  3.040813112043E+01  3.313014228642E+01
  3.328399763051E+01  3.659271301841E+01  3.856493484072E+01  4.518263425054E+01
  4.772949991821E+01  4.973554861395E+01  5.290382931995E+01  5.579995157772E+01
  5.924325208825E+01  6.089186965233E+01  6.447873575534E+01  6.483367815252E+01
  6.866158701018E+01  7.063949037841E+01  7.481900852167E+01  7.521020623383E+01
  7.963093811997E+01  9.919909137702E+01  1.007825860585E+02  1.214017048871E+02
  1.651839017064E+02  1.731317452590E+02  1.743626695571E+02  1.896900727187E+02

     </array>
    </property>
    <kpoint coords="  0.27020863 -0.46801507  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -2.285152647428E+01 -2.268163111393E+01 -1.500624943122E+01 -1.496335108926E+01
 -1.348348215446E+01 -1.345536321142E+01 -1.094802873315E+01 -9.749353944259E+00
 -1.257084188897E+00 -8.709979485531E-01  2.780481326148E+00  4.806470256531E+00
  5.123596586576E+00  5.726461826012E+00  6.133715619086E+00  6.311497304576E+00
  1.094482426795E+01  1.290594122439E+01  1.334097196394E+01  1.426311833722E+01
  1.735236511909E+01  1.806056335627E+01  1.807253622146E+01  2.264784158444E+01
  2.313697355870E+01  2.341383979289E+01  2.825702179861E+01  2.826368669134E+01
  3.740588766152E+01  3.903751434975E+01  4.504329013365E+01  4.519541902020E+01
  4.613210354424E+01  4.659862798755E+01  4.759255146150E+01  5.384398154897E+01
  5.829932800065E+01  6.069300418062E+01  6.525961956502E+01  6.531424577070E+01
  6.920448061415E+01  7.149847134001E+01  7.377818054400E+01  9.118823322206E+01
  9.621754853620E+01  9.785223160437E+01  1.534820084253E+02  1.594593439776E+02
  1.658160812181E+02  1.727167979444E+02  2.002951195198E+02  2.062360172963E+02

     </array>
    </property>
    <kpoint coords="  0.54041725 -0.31201005  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -2.195138164464E+01 -2.179183560052E+01 -1.741159458049E+01 -1.729882606700E+01
 -1.225012219016E+01 -1.223226937166E+01 -9.987217511966E+00 -8.947153564478E+00
 -3.171395098038E+00 -2.437381946403E+00  1.544892486063E+00  1.810671245305E+00
  4.020066703133E+00  6.908911362790E+00  8.856839704874E+00  1.092250866846E+01
  1.257982102389E+01  1.259061388391E+01  1.359062627648E+01  1.510769111449E+01
  1.766976986848E+01  1.773902000987E+01  1.910744579941E+01  2.023607944470E+01
  2.265948199193E+01  2.454169144106E+01  3.041353640969E+01  3.312791893771E+01
  3.328833382527E+01  3.658572589029E+01  3.855989208755E+01  4.518414865343E+01
  4.773219481283E+01  4.973883989851E+01  5.290478477134E+01  5.580236511726E+01
  5.924545581142E+01  6.089376158929E+01  6.447726600104E+01  6.483221195370E+01
  6.864899205457E+01  7.062151877607E+01  7.481247862797E+01  7.521228803660E+01
  7.963297123528E+01  9.921578979736E+01  1.008008948368E+02  1.214046520794E+02
  1.651654946216E+02  1.731118391880E+02  1.743649862828E+02  1.896934611850E+02

     </array>
    </property>
    <kpoint coords=" -0.54041725 -0.62402009  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -1.975524256629E+01 -1.968054252670E+01 -1.872380301513E+01 -1.867426651487E+01
 -1.487217450609E+01 -1.480732059317E+01 -7.784584789429E+00 -7.299326137590E+00
 -4.709282260784E+00 -4.589019062049E+00  4.717997885024E+00  5.182547331813E+00
  6.059046936985E+00  6.116137529356E+00  7.271476943448E+00  8.457887319116E+00
  1.057628127713E+01  1.173753992931E+01  1.393965943534E+01  1.428075943297E+01
  1.715810293193E+01  1.744112550408E+01  1.861592247332E+01  1.897058201153E+01
  1.950059972196E+01  2.184886646286E+01  2.641553117361E+01  2.909054293657E+01
  3.525849042149E+01  3.595407916761E+01  4.534255209213E+01  4.656811967087E+01
  4.689450506171E+01  4.953983640947E+01  5.340812140377E+01  5.375071290251E+01
  5.703225120779E+01  5.750696915655E+01  6.161611515001E+01  6.235933229808E+01
  6.699873288967E+01  6.911349129177E+01  7.605379347264E+01  7.624663072486E+01
  1.063468337188E+02  1.064854328882E+02  1.485348675263E+02  1.567343262308E+02
  1.628962472985E+02  1.664085924874E+02  1.806050528555E+02  1.884207500291E+02

     </array>
    </property>
    <kpoint coords=" -0.27020863 -0.46801507  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -2.285189582649E+01 -2.268200322430E+01 -1.500741938604E+01 -1.496452709773E+01
 -1.348165392396E+01 -1.345349919864E+01 -1.094801424939E+01 -9.749334339465E+00
 -1.257139461949E+00 -8.710514307575E-01  2.780107593030E+00  4.807464738092E+00
  5.124922380887E+00  5.726683354682E+00  6.134968784965E+00  6.312837384146E+00
  1.094485791324E+01  1.290537471584E+01  1.334060346133E+01  1.426228181406E+01
  1.734993106311E+01  1.805923085773E+01  1.807217545849E+01  2.264556502887E+01
  2.313641729930E+01  2.341126620382E+01  2.825561267693E+01  2.826338627197E+01
  3.740434042956E+01  3.903767599718E+01  4.504490275367E+01  4.519658784639E+01
  4.613558054771E+01  4.660215637090E+01  4.759369899942E+01  5.384415647395E+01
  5.829768466751E+01  6.069026231944E+01  6.526017172860E+01  6.531486725310E+01
  6.920653881873E+01  7.150374831966E+01  7.377804597398E+01  9.118784023000E+01
  9.621177169942E+01  9.784785089194E+01  1.534831741285E+02  1.594576658216E+02
  1.658228246532E+02  1.727236176064E+02  2.002947950276E+02  2.062348434817E+02

     </array>
    </property>
    <kpoint coords="  0.00000000 -0.31201005  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
 -2.470166402354E+01 -2.451430318893E+01 -1.313402799476E+01 -1.221229418369E+01
 -1.216471283800E+01 -1.178930309866E+01 -1.061746454745E+01 -1.061076044012E+01
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    </property>
    <kpoint coords="  0.00000000  0.62402009  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
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     </array>
    </property>
    <kpoint coords="  0.27020863  0.78002512  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
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    <kpoint coords="  0.54041725  0.93603014  0.12391611" weight="  0.04000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="52" dataType="xsd:double">
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  5.703318868154E+01  5.750629645861E+01  6.161308479682E+01  6.235569654944E+01
  6.699100067995E+01  6.910849783494E+01  7.605321077963E+01  7.624623459215E+01
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  1.628948923792E+02  1.664034384782E+02  1.806022887992E+02  1.884205655999E+02

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-242.639660                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1035.253114                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">234.649258                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">433.733116                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-42.696750                                                                                          
    </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">-19.633069                                                                                          
    </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">1.698970                                                                                            
    </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">-190.845927                                                                                         
    </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">-618.347514                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-618.347514                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-618.347514                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-242.6396596                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">433.7331163                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">179.6752224                                                                                         
    </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">-190.8459269                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-787.9877503                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-252.9221759                                                                                        
    </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">-618.3475144                                                                                        
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -1.520729370135E-01 -4.187718442995E-04  2.977865618222E-12
 -4.187716057438E-04 -1.525565433643E-01 -5.676874660297E-12
  2.811920271443E-12 -5.721144861245E-12  1.686433083575E-02

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">35.1841378069                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">153.685194057                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">153.724189868                                                                                       
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-35-12" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
