<?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="2023-01-19T14-17-55" />
  <metadata name="siesta:run_UUID"
   content="80798330-980c-11ed-44c7-cc057fdab721" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  5.130608473157E+00  5.130608473157E+00  0.000000000000E+00

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

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

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">bulk silicon  with extra sampling for PDOS
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">si_pdos_kgrid
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">90.0000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.300000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.183744971123E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Single-Point
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList title="k-points" dictRef="siesta:kpoints">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">32
   </scalar>
  </property>
  <kpoint coords="  0.07654045 -0.22962135  0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.22962135 -0.07654045 -0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.38270225  0.07654045 -0.22962135" weight="  0.03125000" />
  <kpoint coords=" -0.07654045 -0.38270225  0.22962135" weight="  0.03125000" />
  <kpoint coords=" -0.07654045 -0.07654045  0.22962135" weight="  0.03125000" />
  <kpoint coords="  0.07654045  0.07654045  0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.22962135  0.22962135 -0.07654045" weight="  0.03125000" />
  <kpoint coords=" -0.22962135 -0.22962135  0.38270225" weight="  0.03125000" />
  <kpoint coords=" -0.22962135  0.07654045  0.38270225" weight="  0.03125000" />
  <kpoint coords=" -0.07654045  0.22962135  0.22962135" weight="  0.03125000" />
  <kpoint coords="  0.07654045  0.38270225  0.07654045" weight="  0.03125000" />
  <kpoint coords=" -0.38270225 -0.07654045  0.53578315" weight="  0.03125000" />
  <kpoint coords="  0.22962135 -0.38270225 -0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.38270225 -0.22962135 -0.22962135" weight="  0.03125000" />
  <kpoint coords="  0.53578315 -0.07654045 -0.38270225" weight="  0.03125000" />
  <kpoint coords="  0.07654045 -0.53578315  0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.22962135 -0.38270225  0.22962135" weight="  0.03125000" />
  <kpoint coords="  0.38270225 -0.22962135  0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.53578315 -0.07654045 -0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.07654045 -0.53578315  0.38270225" weight="  0.03125000" />
  <kpoint coords="  0.07654045 -0.22962135  0.38270225" weight="  0.03125000" />
  <kpoint coords="  0.22962135 -0.07654045  0.22962135" weight="  0.03125000" />
  <kpoint coords="  0.38270225  0.07654045  0.07654045" weight="  0.03125000" />
  <kpoint coords=" -0.07654045 -0.38270225  0.53578315" weight="  0.03125000" />
  <kpoint coords=" -0.07654045 -0.07654045  0.53578315" weight="  0.03125000" />
  <kpoint coords="  0.07654045  0.07654045  0.38270225" weight="  0.03125000" />
  <kpoint coords="  0.22962135  0.22962135  0.22962135" weight="  0.03125000" />
  <kpoint coords=" -0.22962135 -0.22962135  0.68886405" weight="  0.03125000" />
  <kpoint coords="  0.38270225 -0.53578315  0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.53578315 -0.38270225 -0.07654045" weight="  0.03125000" />
  <kpoint coords="  0.68886405 -0.22962135 -0.22962135" weight="  0.03125000" />
  <kpoint coords="  0.22962135 -0.68886405  0.22962135" weight="  0.03125000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">7.67917964369                                                                                       
   </scalar>
  </property>
 </propertyList>
 <property dictRef="siesta:kscell">
 <!--In matrix, row (first) index is fastest-->
  <matrix units="siestaUnits:Ang" columns="3" rows="3" dataType="xsd:integer">
           0           4           0
           0           0           4
           4           0           0

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

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.715000000000E+00  2.715000000000E+00  0.000000000000E+00

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

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

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   3.839590                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   3.839590                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   3.839590                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">60.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">60.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">60.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">26
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">19594
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          18          18          18

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">90.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">91.1104666121                                                                                       
    </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">-73.640184                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">380.802124                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">114.848340                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">81.893038                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">29.332741                                                                                           
     </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">4.187562                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.264534                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Enegf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-65.159608                                                                                          
     </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">-216.624578                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.435517                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.435517                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-216.6245778                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.8176041                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1207245                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4355167                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4355167                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9000510                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4374819                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0029433                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0747174                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4365220                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4365220                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8728646                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4377069                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0047984                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026577                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371781                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371781                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8268251                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371876                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004574                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005081                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371830                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371830                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8269761                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371832                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000404                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371831                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371831                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8269652                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.437183                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.437183                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-73.797139                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.826965                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.437183                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="2" rows="3" dataType="xsd:double">
 -2.111928766998E-02 -2.111928741393E-02 -2.111928730594E-02
  2.134046440120E-02  2.134046388290E-02  2.134046405669E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.211767312213E-04  2.211764689725E-04  2.211767507448E-04

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.213404644012E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.212301638187E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.213404644012E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.281400298175E-04  4.917250816543E-04  4.917250801349E-04
  4.917250817496E-04  6.281400061750E-04  4.917250828981E-04
  4.917250792231E-04  4.917250827081E-04  6.281399927878E-04

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    1.35750000                               "
     y3="    1.35750000                               "
     z3="    1.35750000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  2.715000000000E+00  2.715000000000E+00  0.000000000000E+00

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

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

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.82697                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">32
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.07654045 -0.22962135  0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.531894365473E+01 -7.385183872403E+00 -5.475821061258E+00 -5.367029081922E+00
 -1.920019310663E+00 -3.698609853802E-01  4.748537144581E-01  8.914462686468E-01
  3.684769520472E+00  4.554061921298E+00  7.833140981306E+00  9.051526194843E+00
  9.940960906198E+00  1.237956153605E+01  1.615480275903E+01  1.799689574834E+01
  1.917921033676E+01  2.055264360650E+01  2.631695091355E+01  3.071216676337E+01
  3.121863271799E+01  3.982186857871E+01  4.129116031090E+01  4.467261949121E+01
  6.060994849400E+01  6.688006059830E+01

     </array>
    </property>
    <kpoint coords="  0.22962135 -0.07654045 -0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.531894365444E+01 -7.385183875805E+00 -5.475821055777E+00 -5.367029085306E+00
 -1.920019319387E+00 -3.698609791807E-01  4.748537224522E-01  8.914462745858E-01
  3.684769504802E+00  4.554061921031E+00  7.833140958024E+00  9.051526164918E+00
  9.940960851749E+00  1.237956154036E+01  1.615480287392E+01  1.799689578420E+01
  1.917921037285E+01  2.055264361074E+01  2.631695102895E+01  3.071216860652E+01
  3.121863424226E+01  3.982186560419E+01  4.129115676353E+01  4.467261428352E+01
  6.060993492164E+01  6.688004992731E+01

     </array>
    </property>
    <kpoint coords="  0.38270225  0.07654045 -0.22962135" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.386825645958E+01 -1.001959727497E+01 -7.516092344864E+00 -6.097905255490E+00
 -1.183944336370E+00 -4.488491963449E-01  1.001929633148E+00  1.966116958887E+00
  5.238151795631E+00  5.855539798075E+00  9.216261425072E+00  9.718383751316E+00
  1.126742441086E+01  1.422344309061E+01  1.484745920238E+01  1.573718263878E+01
  1.835882659046E+01  2.040447465758E+01  2.440311633228E+01  2.578303104827E+01
  2.858780378037E+01  3.588719086336E+01  4.092266736093E+01  4.797729520523E+01
  5.863654801854E+01  7.613523888977E+01

     </array>
    </property>
    <kpoint coords=" -0.07654045 -0.38270225  0.22962135" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.386825646048E+01 -1.001959727418E+01 -7.516092345126E+00 -6.097905253223E+00
 -1.183944330850E+00 -4.488492021201E-01  1.001929639897E+00  1.966116956511E+00
  5.238151800126E+00  5.855539798806E+00  9.216261374583E+00  9.718383833843E+00
  1.126742452847E+01  1.422344317632E+01  1.484745918144E+01  1.573718265266E+01
  1.835882652723E+01  2.040447462157E+01  2.440311550527E+01  2.578303096278E+01
  2.858780300509E+01  3.588719537732E+01  4.092266987873E+01  4.797729768861E+01
  5.863655400571E+01  7.613524708403E+01

     </array>
    </property>
    <kpoint coords=" -0.07654045 -0.07654045  0.22962135" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.531894365429E+01 -7.385183872847E+00 -5.475821054308E+00 -5.367029084130E+00
 -1.920019315978E+00 -3.698609790402E-01  4.748537221597E-01  8.914462760711E-01
  3.684769481423E+00  4.554061950909E+00  7.833140999606E+00  9.051526185426E+00
  9.940960929293E+00  1.237956141914E+01  1.615480343689E+01  1.799689659209E+01
  1.917921038888E+01  2.055264396270E+01  2.631695086675E+01  3.071217348326E+01
  3.121863925110E+01  3.982186162088E+01  4.129116001489E+01  4.467260808497E+01
  6.060985752179E+01  6.688000812296E+01

     </array>
    </property>
    <kpoint coords="  0.07654045  0.07654045  0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.581100617186E+01 -5.717339787839E+00 -4.380782168978E+00 -4.380782157257E+00
 -1.556909094410E+00 -1.093926002312E+00 -1.093925984432E+00  7.836620734945E-01
  3.606520591009E+00  3.606520626982E+00  7.799763489213E+00  8.108852368774E+00
  9.246484014328E+00  9.246484167886E+00  2.010843204153E+01  2.010843228950E+01
  2.125904804108E+01  2.351037563350E+01  2.351037583694E+01  3.463567785884E+01
  3.614964411527E+01  3.733926338578E+01  3.733927396501E+01  5.127714468698E+01
  5.127717413038E+01  5.223641583867E+01

     </array>
    </property>
    <kpoint coords="  0.22962135  0.22962135 -0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.481695762742E+01 -8.800636204900E+00 -6.478852430079E+00 -4.904600576261E+00
 -1.381047952212E+00 -3.837464544851E-01 -1.044672087010E-01  2.408032213159E+00
  2.679444359423E+00  6.353507453623E+00  7.221238799252E+00  9.573412204881E+00
  1.131864442281E+01  1.350152888868E+01  1.517479308888E+01  1.728144712390E+01
  1.743524746621E+01  2.299347505359E+01  2.521575592906E+01  2.970630708522E+01
  3.109383546740E+01  3.767722253855E+01  4.439793868371E+01  5.014984961995E+01
  5.534770199747E+01  7.078571989655E+01

     </array>
    </property>
    <kpoint coords=" -0.22962135 -0.22962135  0.38270225" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.366797859105E+01 -1.094057970937E+01 -6.451370493750E+00 -5.729470529478E+00
 -1.913300195296E+00 -5.059748478395E-01  1.129843225013E-01  3.457191722356E+00
  5.648620692710E+00  6.964899619374E+00  8.103462941746E+00  8.105016359707E+00
  9.924357547580E+00  1.155104765734E+01  1.820952952586E+01  1.828363381285E+01
  2.054901816922E+01  2.141945283644E+01  2.235636297101E+01  2.480236658917E+01
  2.979098360695E+01  3.505722670437E+01  4.051973308370E+01  4.921419423149E+01
  6.719452116284E+01  8.178050026856E+01

     </array>
    </property>
    <kpoint coords=" -0.22962135  0.07654045  0.38270225" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.386825645960E+01 -1.001959727218E+01 -7.516092345628E+00 -6.097905253689E+00
 -1.183944329869E+00 -4.488492010433E-01  1.001929639154E+00  1.966116958979E+00
  5.238151786129E+00  5.855539796153E+00  9.216261419205E+00  9.718383805342E+00
  1.126742438077E+01  1.422344310903E+01  1.484745942036E+01  1.573718310790E+01
  1.835882658763E+01  2.040447504444E+01  2.440311863454E+01  2.578303113633E+01
  2.858780934491E+01  3.588718358853E+01  4.092266501391E+01  4.797727012192E+01
  5.863649358381E+01  7.613518836303E+01

     </array>
    </property>
    <kpoint coords=" -0.07654045  0.22962135  0.22962135" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.481695762686E+01 -8.800636203118E+00 -6.478852428926E+00 -4.904600576929E+00
 -1.381047955302E+00 -3.837464546362E-01 -1.044672039194E-01  2.408032233904E+00
  2.679444341453E+00  6.353507457593E+00  7.221238750983E+00  9.573412186153E+00
  1.131864440548E+01  1.350152884605E+01  1.517479326887E+01  1.728144711732E+01
  1.743524736043E+01  2.299347514999E+01  2.521575579428E+01  2.970630817192E+01
  3.109383572199E+01  3.767721637059E+01  4.439794428746E+01  5.014989196074E+01
  5.534767238883E+01  7.078570731748E+01

     </array>
    </property>
    <kpoint coords="  0.07654045  0.38270225  0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.429609991249E+01 -9.101243209877E+00 -6.855074155890E+00 -6.388532904991E+00
 -2.751615647900E+00 -1.125588056216E+00  1.991069084142E+00  2.310994100266E+00
  6.273323825443E+00  6.382385286209E+00  8.317430150169E+00  9.804028027349E+00
  1.109528562230E+01  1.330682532268E+01  1.381086273206E+01  1.605289138721E+01
  1.644706836212E+01  1.881157721334E+01  2.645844674525E+01  2.698038125832E+01
  2.734868438202E+01  3.986739369299E+01  4.052991822461E+01  4.738933542657E+01
  5.618889472277E+01  7.388719019501E+01

     </array>
    </property>
    <kpoint coords=" -0.38270225 -0.07654045  0.53578315" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.262964984230E+01 -1.109217161380E+01 -8.271996513266E+00 -7.156628396863E+00
 -1.683337665344E+00  2.419911264416E-01  1.250335200298E+00  3.445155531370E+00
  4.549383286502E+00  7.370019982721E+00  8.507200013209E+00  1.139284430494E+01
  1.281590787584E+01  1.321551981210E+01  1.569508507414E+01  1.658795381954E+01
  1.817123066049E+01  1.946644060745E+01  2.057304792772E+01  2.395743244501E+01
  2.561216442803E+01  3.001398631939E+01  4.058927276936E+01  4.409225986794E+01
  5.299354910886E+01  7.287981301205E+01

     </array>
    </property>
    <kpoint coords="  0.22962135 -0.38270225 -0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.386825645821E+01 -1.001959727555E+01 -7.516092346941E+00 -6.097905253093E+00
 -1.183944330435E+00 -4.488491998095E-01  1.001929637583E+00  1.966116957834E+00
  5.238151796697E+00  5.855539817182E+00  9.216261350019E+00  9.718383741673E+00
  1.126742458194E+01  1.422344334546E+01  1.484745918741E+01  1.573718255541E+01
  1.835882661337E+01  2.040447399714E+01  2.440311550048E+01  2.578303133422E+01
  2.858780423883E+01  3.588720098402E+01  4.092265378009E+01  4.797727434079E+01
  5.863656549190E+01  7.613524322259E+01

     </array>
    </property>
    <kpoint coords="  0.38270225 -0.22962135 -0.22962135" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.366797859115E+01 -1.094057971002E+01 -6.451370492305E+00 -5.729470533208E+00
 -1.913300197971E+00 -5.059748374181E-01  1.129843162425E-01  3.457191714778E+00
  5.648620699695E+00  6.964899603107E+00  8.103462944946E+00  8.105016394404E+00
  9.924357505419E+00  1.155104768370E+01  1.820952949112E+01  1.828363332286E+01
  2.054901760369E+01  2.141945238968E+01  2.235636274965E+01  2.480236640770E+01
  2.979097821069E+01  3.505722931949E+01  4.051972843916E+01  4.921426485285E+01
  6.719449310736E+01  8.178054098896E+01

     </array>
    </property>
    <kpoint coords="  0.53578315 -0.07654045 -0.38270225" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.262964984518E+01 -1.109217161554E+01 -8.271996509324E+00 -7.156628394618E+00
 -1.683337664699E+00  2.419911294496E-01  1.250335187545E+00  3.445155518032E+00
  4.549383283698E+00  7.370019983239E+00  8.507200031032E+00  1.139284430585E+01
  1.281590800971E+01  1.321551983820E+01  1.569508525633E+01  1.658795375386E+01
  1.817123084081E+01  1.946644053382E+01  2.057304824595E+01  2.395743130498E+01
  2.561216436057E+01  3.001398608172E+01  4.058928341616E+01  4.409227749064E+01
  5.299353280876E+01  7.287980011910E+01

     </array>
    </property>
    <kpoint coords="  0.07654045 -0.53578315  0.07654045" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
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  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-73.797139                                                                                          
    </scalar>
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   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">380.802124                                                                                          
    </scalar>
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   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">114.848340                                                                                          
    </scalar>
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   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">81.648391                                                                                           
    </scalar>
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   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">29.318772                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">4.387143                                                                                            
    </scalar>
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   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.252748                                                                                            
    </scalar>
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   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-65.090454                                                                                          
    </scalar>
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   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:Emeta">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:Emm">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
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   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.437183                                                                                         
    </scalar>
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   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.437183                                                                                         
    </scalar>
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   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.437183                                                                                         
    </scalar>
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  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-73.7971389                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">81.6483913                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">14.7485043                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-65.0904536                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-100.0708548                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-146.6727704                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.4371831                                                                                        
    </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">
  8.546347617691E-03  6.690313115972E-03  6.690313095300E-03
  6.690313117269E-03  8.546347296015E-03  6.690313132895E-03
  6.690313082894E-03  6.690313130310E-03  8.546347113872E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">40.0257517500                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-13.6929060233                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-14.8465263031                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-18-00" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
