<?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="2023-01-19T13-54-24" />
  <metadata name="siesta:run_UUID"
   content="37825790-9809-11ed-558e-9ba5dbf56669" />
  <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="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 test of various types of WFS output
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">si_fatbands
   </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">-3.9000532                                                                                          
     </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">-3.8728668                                                                                          
     </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">-3.8268273                                                                                          
     </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">-215.4371875                                                                                        
     </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">-3.8269783                                                                                          
     </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">-3.8269675                                                                                          
     </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">-3.826967                                                                                           
     </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">
 -2.111928750821E-02 -2.111928695103E-02 -2.111928730412E-02
  2.134046434230E-02  2.134046342858E-02  2.134046421185E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.211768340912E-04  2.211764775585E-04  2.211769077282E-04

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.213404643423E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.212301636549E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.213404643423E-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">
  6.281400195042E-04  4.917250827614E-04  4.917250781346E-04
  4.917250830788E-04  6.281399606348E-04  4.917250822762E-04
  4.917250770192E-04  4.917250816756E-04  6.281399690553E-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">
 -1.531894365516E+01 -7.385183870453E+00 -5.475821061990E+00 -5.367029079583E+00
 -1.920019305234E+00 -3.698609860519E-01  4.748537150023E-01  8.914462590247E-01
  3.684769535399E+00  4.554061921712E+00  7.833140974851E+00  9.051526206483E+00
  9.940960948005E+00  1.237956144801E+01  1.615480303683E+01  1.799689601399E+01
  1.917921032753E+01  2.055264379935E+01  2.631695081581E+01  3.071216900621E+01
  3.121863486712E+01  3.982186382214E+01  4.129116128172E+01  4.467261872811E+01
  6.060990724297E+01  6.688002604335E+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">
 -1.531894365569E+01 -7.385183875093E+00 -5.475821052368E+00 -5.367029084054E+00
 -1.920019319745E+00 -3.698609763970E-01  4.748537296096E-01  8.914462758344E-01
  3.684769505546E+00  4.554061919643E+00  7.833140952408E+00  9.051526146572E+00
  9.940960806892E+00  1.237956152004E+01  1.615480302901E+01  1.799689592716E+01
  1.917921035583E+01  2.055264367809E+01  2.631695123841E+01  3.071217101736E+01
  3.121863669873E+01  3.982186184522E+01  4.129115876605E+01  4.467261676350E+01
  6.060989707562E+01  6.688001929324E+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">
 -1.386825646088E+01 -1.001959727490E+01 -7.516092343924E+00 -6.097905256126E+00
 -1.183944335162E+00 -4.488491962790E-01  1.001929633440E+00  1.966116961095E+00
  5.238151798215E+00  5.855539806309E+00  9.216261419658E+00  9.718383659929E+00
  1.126742429691E+01  1.422344311084E+01  1.484745921181E+01  1.573718272823E+01
  1.835882667133E+01  2.040447451443E+01  2.440311791205E+01  2.578303133327E+01
  2.858780581558E+01  3.588719485432E+01  4.092265643743E+01  4.797727061567E+01
  5.863652214490E+01  7.613522958833E+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">
 -1.386825646125E+01 -1.001959727417E+01 -7.516092345426E+00 -6.097905253516E+00
 -1.183944329352E+00 -4.488491997257E-01  1.001929636101E+00  1.966116958892E+00
  5.238151799767E+00  5.855539794599E+00  9.216261362074E+00  9.718383758927E+00
  1.126742443652E+01  1.422344321289E+01  1.484745927621E+01  1.573718294919E+01
  1.835882660431E+01  2.040447443314E+01  2.440311669669E+01  2.578303114102E+01
  2.858780478109E+01  3.588719629417E+01  4.092265741354E+01  4.797727443281E+01
  5.863652582583E+01  7.613523105320E+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">
 -1.531894365554E+01 -7.385183871796E+00 -5.475821050416E+00 -5.367029082163E+00
 -1.920019315986E+00 -3.698609757028E-01  4.748537281780E-01  8.914462765944E-01
  3.684769481213E+00  4.554061949468E+00  7.833140969858E+00  9.051526155703E+00
  9.940960855232E+00  1.237956141341E+01  1.615480330593E+01  1.799689628398E+01
  1.917921037006E+01  2.055264388491E+01  2.631695086519E+01  3.071217320500E+01
  3.121863892753E+01  3.982185987523E+01  4.129116032299E+01  4.467261177677E+01
  6.060986026113E+01  6.687999884134E+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">
 -1.581100617220E+01 -5.717339785750E+00 -4.380782169754E+00 -4.380782150555E+00
 -1.556909092968E+00 -1.093926002835E+00 -1.093925971277E+00  7.836620751126E-01
  3.606520588597E+00  3.606520622510E+00  7.799763442782E+00  8.108852356855E+00
  9.246483911195E+00  9.246484174646E+00  2.010843194269E+01  2.010843228658E+01
  2.125904806087E+01  2.351037551232E+01  2.351037589087E+01  3.463567978917E+01
  3.614964370100E+01  3.733926774177E+01  3.733927467783E+01  5.127714728392E+01
  5.127716086382E+01  5.223640758281E+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">
 -1.481695762791E+01 -8.800636204172E+00 -6.478852429872E+00 -4.904600573366E+00
 -1.381047953925E+00 -3.837464470515E-01 -1.044672079458E-01  2.408032210832E+00
  2.679444357894E+00  6.353507461846E+00  7.221238763672E+00  9.573412141901E+00
  1.131864444722E+01  1.350152886972E+01  1.517479318860E+01  1.728144707525E+01
  1.743524736560E+01  2.299347519860E+01  2.521575578861E+01  2.970630842740E+01
  3.109383568432E+01  3.767722542366E+01  4.439793206496E+01  5.014985875864E+01
  5.534767990519E+01  7.078569396196E+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">
 -1.366797859141E+01 -1.094057970859E+01 -6.451370493345E+00 -5.729470527353E+00
 -1.913300196177E+00 -5.059748473136E-01  1.129843258269E-01  3.457191718841E+00
  5.648620687383E+00  6.964899630898E+00  8.103462966360E+00  8.105016361685E+00
  9.924357365518E+00  1.155104765834E+01  1.820952943578E+01  1.828363375975E+01
  2.054901784493E+01  2.141945260677E+01  2.235636376426E+01  2.480236644993E+01
  2.979098392443E+01  3.505723054113E+01  4.051972189875E+01  4.921420309289E+01
  6.719449450346E+01  8.178050869297E+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">
 -1.386825646010E+01 -1.001959727191E+01 -7.516092343474E+00 -6.097905254227E+00
 -1.183944328671E+00 -4.488491998895E-01  1.001929640937E+00  1.966116958245E+00
  5.238151788131E+00  5.855539807423E+00  9.216261409251E+00  9.718383724406E+00
  1.126742423907E+01  1.422344313776E+01  1.484745930544E+01  1.573718293551E+01
  1.835882659181E+01  2.040447476752E+01  2.440311877144E+01  2.578303103762E+01
  2.858780928771E+01  3.588719031862E+01  4.092265432943E+01  4.797725694422E+01
  5.863649698001E+01  7.613520168354E+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">
 -1.481695762803E+01 -8.800636201994E+00 -6.478852428189E+00 -4.904600574084E+00
 -1.381047955635E+00 -3.837464473006E-01 -1.044672029145E-01  2.408032228348E+00
  2.679444340253E+00  6.353507459911E+00  7.221238745554E+00  9.573412109942E+00
  1.131864447414E+01  1.350152879196E+01  1.517479331596E+01  1.728144702775E+01
  1.743524736483E+01  2.299347515610E+01  2.521575565245E+01  2.970630931715E+01
  3.109383527548E+01  3.767721980020E+01  4.439793860756E+01  5.014987291413E+01
  5.534766426574E+01  7.078569242783E+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">
 -1.429609991301E+01 -9.101243209158E+00 -6.855074156003E+00 -6.388532905758E+00
 -2.751615646488E+00 -1.125588061287E+00  1.991069089029E+00  2.310994103413E+00
  6.273323841233E+00  6.382385287114E+00  8.317430144797E+00  9.804028030742E+00
  1.109528564079E+01  1.330682524010E+01  1.381086300010E+01  1.605289169080E+01
  1.644706862156E+01  1.881157722780E+01  2.645844830238E+01  2.698038275002E+01
  2.734868452273E+01  3.986738729487E+01  4.052991787677E+01  4.738932278683E+01
  5.618883666689E+01  7.388714762529E+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">
 -1.262964984327E+01 -1.109217161444E+01 -8.271996512078E+00 -7.156628397163E+00
 -1.683337665650E+00  2.419911276641E-01  1.250335202010E+00  3.445155536268E+00
  4.549383287111E+00  7.370019988495E+00  8.507200011021E+00  1.139284423975E+01
  1.281590787626E+01  1.321551963733E+01  1.569508513335E+01  1.658795399198E+01
  1.817123061017E+01  1.946644102433E+01  2.057304875019E+01  2.395743387182E+01
  2.561216447844E+01  3.001398616146E+01  4.058926179904E+01  4.409223874772E+01
  5.299353219954E+01  7.287978498939E+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">
 -1.386825645891E+01 -1.001959727521E+01 -7.516092346885E+00 -6.097905253251E+00
 -1.183944329446E+00 -4.488491972609E-01  1.001929634592E+00  1.966116957986E+00
  5.238151799309E+00  5.855539819924E+00  9.216261366456E+00  9.718383674123E+00
  1.126742447877E+01  1.422344331459E+01  1.484745927777E+01  1.573718279275E+01
  1.835882667772E+01  2.040447419446E+01  2.440311663947E+01  2.578303116983E+01
  2.858780632877E+01  3.588719990773E+01  4.092264886446E+01  4.797725918059E+01
  5.863653517697E+01  7.613522965831E+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">
 -1.366797859194E+01 -1.094057970968E+01 -6.451370491937E+00 -5.729470531507E+00
 -1.913300198274E+00 -5.059748374406E-01  1.129843199842E-01  3.457191711739E+00
  5.648620687604E+00  6.964899610710E+00  8.103462942760E+00  8.105016427219E+00
  9.924357366294E+00  1.155104766474E+01  1.820952943337E+01  1.828363339417E+01
  2.054901770297E+01  2.141945235459E+01  2.235636380062E+01  2.480236643892E+01
  2.979098069937E+01  3.505723232752E+01  4.051972283117E+01  4.921423113590E+01
  6.719448031018E+01  8.178053490359E+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">
 -1.262964984594E+01 -1.109217161619E+01 -8.271996509777E+00 -7.156628395312E+00
 -1.683337665531E+00  2.419911304780E-01  1.250335187357E+00  3.445155516689E+00
  4.549383295035E+00  7.370020007927E+00  8.507200033579E+00  1.139284425053E+01
  1.281590792780E+01  1.321551961943E+01  1.569508523417E+01  1.658795388914E+01
  1.817123068935E+01  1.946644094492E+01  2.057304905929E+01  2.395743302665E+01
  2.561216439519E+01  3.001398603899E+01  4.058926882216E+01  4.409225019594E+01
  5.299352418000E+01  7.287977988874E+01

     </array>
    </property>
    <kpoint coords="  0.07654045 -0.53578315  0.07654045" weight="  0.03125000" />
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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>
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   <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                                                                                          
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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>
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   <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>
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   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">14.7485043                                                                                          
    </scalar>
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   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
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   <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">
  8.546347477370E-03  6.690313131035E-03  6.690313068084E-03
  6.690313135353E-03  8.546346676405E-03  6.690313124434E-03
  6.690313052908E-03  6.690313116261E-03  8.546346790972E-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">-13.6929054450                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-14.8465257159                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T13-54-27" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
