<?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="2023-01-19T14-41-06" />
  <metadata name="siesta:run_UUID"
   content="bd9da4f0-980f-11ed-623c-7e0a7dfe9529" />
  <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="    1.34940000                               "
     y3="    1.34940000                               "
     z3="    1.34940000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
 -5.099994897737E+00  0.000000000000E+00  5.099994897737E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  5.099994897737E+00  5.099994897737E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
 -5.099994897737E+00  5.099994897737E+00  0.000000000000E+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">Si
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">wannier
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">20
   </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">10
   </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">0.200000000000                                                                                      
   </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-04                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.190000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Single-Point
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList title="k-points" dictRef="siesta:kpoints">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">32
   </scalar>
  </property>
  <kpoint coords=" -0.07699990  0.07699990 -0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.23099969 -0.07699990 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.38499948 -0.23099969  0.07699990" weight="  0.03125000" />
  <kpoint coords="  0.07699990  0.23099969 -0.38499948" weight="  0.03125000" />
  <kpoint coords="  0.07699990  0.23099969 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.07699990  0.07699990  0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.23099969 -0.07699990  0.23099969" weight="  0.03125000" />
  <kpoint coords="  0.23099969  0.38499948 -0.23099969" weight="  0.03125000" />
  <kpoint coords="  0.23099969  0.38499948  0.07699990" weight="  0.03125000" />
  <kpoint coords="  0.07699990  0.23099969  0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.07699990  0.07699990  0.38499948" weight="  0.03125000" />
  <kpoint coords="  0.38499948  0.53899928 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.23099969 -0.07699990 -0.38499948" weight="  0.03125000" />
  <kpoint coords=" -0.38499948 -0.23099969 -0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.53899928 -0.38499948 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.07699990  0.07699990 -0.53899928" weight="  0.03125000" />
  <kpoint coords=" -0.23099969  0.23099969 -0.38499948" weight="  0.03125000" />
  <kpoint coords=" -0.38499948  0.07699990 -0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.53899928 -0.07699990 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.07699990  0.38499948 -0.53899928" weight="  0.03125000" />
  <kpoint coords=" -0.07699990  0.38499948 -0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.23099969  0.23099969 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.38499948  0.07699990  0.07699990" weight="  0.03125000" />
  <kpoint coords="  0.07699990  0.53899928 -0.38499948" weight="  0.03125000" />
  <kpoint coords="  0.07699990  0.53899928 -0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.07699990  0.38499948  0.07699990" weight="  0.03125000" />
  <kpoint coords=" -0.23099969  0.23099969  0.23099969" weight="  0.03125000" />
  <kpoint coords="  0.23099969  0.69299907 -0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.38499948  0.07699990 -0.53899928" weight="  0.03125000" />
  <kpoint coords=" -0.53899928 -0.07699990 -0.38499948" weight="  0.03125000" />
  <kpoint coords=" -0.69299907 -0.23099969 -0.23099969" weight="  0.03125000" />
  <kpoint coords=" -0.23099969  0.23099969 -0.69299907" weight="  0.03125000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">7.63335912427                                                                                       
   </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">
           4           0           0
           0           4           0
           0           0           4

  </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="    1.34940000                               "
     y3="    1.34940000                               "
     z3="    1.34940000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
 -2.698800000000E+00  0.000000000000E+00  2.698800000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.698800000000E+00  2.698800000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
 -2.698800000000E+00  2.698800000000E+00  0.000000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   3.816680                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   3.816680                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   3.816680                                                                                            
   </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">17338
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          20          20          20

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">113.836495366                                                                                       
    </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">-80.552993                                                                                          
     </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">116.688732                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">84.177340                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">27.725046                                                                                           
     </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">1.598067                                                                                            
     </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">0.460925                                                                                            
     </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">-65.662677                                                                                          
     </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">-213.465455                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.814691                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.814691                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-213.4654546                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.7251295                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5763691                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8146910                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8146910                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.8038792                                                                                          
     </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">-215.8332286                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0120409                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4110752                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8241405                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8241405                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7361175                                                                                          
     </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">-215.8435007                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0330078                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0377424                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352355                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352355                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7183373                                                                                          
     </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">-215.8352573                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018695                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0074300                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352471                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352471                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7211401                                                                                          
     </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">-215.8352503                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005756                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015623                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7185081                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000744                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000879                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7189832                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000180                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7189676                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000002                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000020                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.8352491                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.7189672                                                                                          
     </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">-215.835249                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.835249                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-81.203244                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.718967                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-215.835249                                                                                         
     </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">
  2.602361714742E-02 -2.602361592140E-02 -2.602361664635E-02
 -2.602361715791E-02  2.602361593225E-02  2.602361662848E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.049465469702E-11  1.085289717350E-11 -1.786430500994E-11

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.260236171579E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.260236165723E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.260236171579E-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">
  1.244312484107E-04 -4.920658327852E-04 -4.920658379416E-04
 -4.920658343389E-04  1.244312265660E-04  4.920658405874E-04
 -4.920658381854E-04  4.920658394078E-04  1.244313015470E-04

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    1.34940000                               "
     y3="    1.34940000                               "
     z3="    1.34940000                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
 -2.698800000000E+00  0.000000000000E+00  2.698800000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  2.698800000000E+00  2.698800000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
 -2.698800000000E+00  2.698800000000E+00  0.000000000000E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-4.71897                                                                                            
    </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=" -0.07699990  0.07699990 -0.23099969" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.633559797361E+01 -8.278777686370E+00 -6.390324822712E+00 -6.303116290786E+00
 -2.877347517638E+00 -1.208364509382E+00 -4.729856416515E-01  7.718602324528E-01
  4.357519248251E+00  5.275255357613E+00  7.581852277534E+00  1.151035396574E+01
  1.177549541667E+01  1.382678327777E+01  1.608780795664E+01  1.616602288067E+01
  1.755306895621E+01  1.871951753626E+01  2.236074932294E+01  2.415992836861E+01
  2.502082066492E+01  2.870005027044E+01  2.923491400031E+01  3.914947817629E+01
  6.412898678605E+01  6.848253690109E+01

     </array>
    </property>
    <kpoint coords=" -0.23099969 -0.07699990 -0.07699990" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.633559797326E+01 -8.278777686345E+00 -6.390324824870E+00 -6.303116289426E+00
 -2.877347519340E+00 -1.208364513562E+00 -4.729856512578E-01  7.718602024357E-01
  4.357519289182E+00  5.275255373966E+00  7.581852424651E+00  1.151035401302E+01
  1.177549541118E+01  1.382678331091E+01  1.608780755110E+01  1.616602247004E+01
  1.755306952504E+01  1.871951730255E+01  2.236074988666E+01  2.415992933164E+01
  2.502082083547E+01  2.870005154521E+01  2.923491856000E+01  3.914951725505E+01
  6.412898757945E+01  6.848253690545E+01

     </array>
    </property>
    <kpoint coords=" -0.38499948 -0.23099969  0.07699990" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.483640366976E+01 -1.092002632004E+01 -8.427391849442E+00 -7.010107223424E+00
 -2.068833594821E+00 -1.371703354591E+00  5.946453439932E-01  1.256589654788E+00
  5.389222389374E+00  5.843229994067E+00  8.790508511695E+00  9.765354615924E+00
  1.154637108727E+01  1.291791368864E+01  1.397144577554E+01  1.567356700650E+01
  1.642591200296E+01  1.763861138897E+01  1.933284922436E+01  2.108421068152E+01
  2.308158558211E+01  2.405747521744E+01  2.754966250533E+01  3.178554835006E+01
  6.735758120075E+01  6.854287896215E+01

     </array>
    </property>
    <kpoint coords="  0.07699990  0.23099969 -0.38499948" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.483640367083E+01 -1.092002631768E+01 -8.427391846389E+00 -7.010107225498E+00
 -2.068833591754E+00 -1.371703350980E+00  5.946453655887E-01  1.256589646092E+00
  5.389222365745E+00  5.843230011567E+00  8.790508366866E+00  9.765354644234E+00
  1.154637068520E+01  1.291791362808E+01  1.397144584571E+01  1.567356680969E+01
  1.642591183300E+01  1.763861179388E+01  1.933284911580E+01  2.108421084575E+01
  2.308158549795E+01  2.405747493213E+01  2.754965866104E+01  3.178554220712E+01
  6.735757949815E+01  6.854287880429E+01

     </array>
    </property>
    <kpoint coords="  0.07699990  0.23099969 -0.07699990" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.633559797316E+01 -8.278777687538E+00 -6.390324833274E+00 -6.303116291755E+00
 -2.877347527540E+00 -1.208364487702E+00 -4.729855728258E-01  7.718602411436E-01
  4.357519290725E+00  5.275255438822E+00  7.581852679535E+00  1.151035405700E+01
  1.177549540530E+01  1.382678336318E+01  1.608780729571E+01  1.616602230841E+01
  1.755307001766E+01  1.871951720114E+01  2.236075032984E+01  2.415992995151E+01
  2.502082094228E+01  2.870005271202E+01  2.923492176789E+01  3.914953385779E+01
  6.412898788926E+01  6.848253692168E+01

     </array>
    </property>
    <kpoint coords=" -0.07699990  0.07699990  0.07699990" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.687454424453E+01 -6.646830537911E+00 -5.345345089011E+00 -5.345345084352E+00
 -2.480570860464E+00 -2.009011663597E+00 -2.009011651123E+00 -1.656317119536E-01
  4.624491900603E+00  4.624491919026E+00  9.853173408981E+00  1.121599395919E+01
  1.121599409861E+01  1.168966631297E+01  1.838088558391E+01  1.838088594507E+01
  1.874531205345E+01  2.066666339112E+01  2.066666385365E+01  2.350453284789E+01
  2.350453427142E+01  2.487031723801E+01  3.126398496259E+01  3.126398848548E+01
  6.240640511044E+01  6.842910574449E+01

     </array>
    </property>
    <kpoint coords=" -0.23099969 -0.07699990  0.23099969" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.582168481406E+01 -9.700595696158E+00 -7.397053197428E+00 -5.834186325560E+00
 -2.241943036480E+00 -1.257533863405E+00 -1.079789109071E+00  1.861511777999E+00
  3.942295851635E+00  6.291800603901E+00  7.518527513622E+00  1.039116200819E+01
  1.239100883877E+01  1.277263437428E+01  1.463627964245E+01  1.563417514587E+01
  1.660159259081E+01  1.900696093482E+01  2.207674811822E+01  2.236203887880E+01
  2.495391183757E+01  2.811467072571E+01  2.811770901113E+01  3.049304551510E+01
  6.573476431182E+01  6.857348088085E+01

     </array>
    </property>
    <kpoint coords="  0.23099969  0.38499948 -0.23099969" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.462301525413E+01 -1.186993896003E+01 -7.355289517306E+00 -6.633071780019E+00
 -2.801870684706E+00 -1.411114318908E+00 -8.215915958250E-01  3.440665419072E+00
  6.029959699519E+00  6.636731552186E+00  7.891328039426E+00  8.457808193797E+00
  1.098412716511E+01  1.413657306263E+01  1.465576682436E+01  1.695166663455E+01
  1.715989495628E+01  1.788619413875E+01  1.955304273348E+01  1.997008448198E+01
  2.462057277649E+01  2.471129641571E+01  2.681992909292E+01  3.033683054634E+01
  6.793925238600E+01  6.835594380819E+01

     </array>
    </property>
    <kpoint coords="  0.23099969  0.38499948  0.07699990" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.483640366951E+01 -1.092002632025E+01 -8.427391850265E+00 -7.010107232225E+00
 -2.068833590886E+00 -1.371703274346E+00  5.946453914024E-01  1.256589706149E+00
  5.389222477398E+00  5.843230039958E+00  8.790508592661E+00  9.765354610479E+00
  1.154637123376E+01  1.291791384444E+01  1.397144578171E+01  1.567356717170E+01
  1.642591216004E+01  1.763861129048E+01  1.933284938204E+01  2.108421102668E+01
  2.308158604005E+01  2.405747521668E+01  2.754966553556E+01  3.178555645204E+01
  6.735758173531E+01  6.854287915502E+01

     </array>
    </property>
    <kpoint coords="  0.07699990  0.23099969  0.23099969" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.582168481424E+01 -9.700595697408E+00 -7.397053200240E+00 -5.834186321845E+00
 -2.241943028532E+00 -1.257533895108E+00 -1.079789047796E+00  1.861511803268E+00
  3.942295863352E+00  6.291800655283E+00  7.518527662974E+00  1.039116213793E+01
  1.239100887620E+01  1.277263436754E+01  1.463627995750E+01  1.563417525966E+01
  1.660159254479E+01  1.900696100629E+01  2.207674816141E+01  2.236203876612E+01
  2.495391171077E+01  2.811467078430E+01  2.811771001724E+01  3.049304464095E+01
  6.573476442427E+01  6.857348084166E+01

     </array>
    </property>
    <kpoint coords=" -0.07699990  0.07699990  0.38499948" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.527220412826E+01 -9.984566328767E+00 -7.768790405123E+00 -7.289511355434E+00
 -3.668776175282E+00 -1.384915106609E+00  1.179668789518E+00  1.463086369132E+00
  6.208205299632E+00  6.708371296228E+00  7.986421457752E+00  9.477842980092E+00
  1.047955616484E+01  1.453114841768E+01  1.517670455963E+01  1.579678799460E+01
  1.651098822135E+01  1.679572019006E+01  2.044762427398E+01  2.139750571764E+01
  2.358449790058E+01  2.361380670296E+01  3.024648873698E+01  4.864403144653E+01
  6.559939870674E+01  6.869962861500E+01

     </array>
    </property>
    <kpoint coords="  0.38499948  0.53899928 -0.07699990" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.356299134854E+01 -1.199722788961E+01 -9.197084541872E+00 -8.068506480260E+00
 -2.559586416940E+00 -3.890444641072E-01  5.139084778137E-01  2.941038956575E+00
  3.754595100024E+00  6.590602060858E+00  8.857181407119E+00  1.101694800246E+01
  1.214791715760E+01  1.387959774388E+01  1.430403561569E+01  1.497987044495E+01
  1.582207260061E+01  1.685260645823E+01  1.790336182640E+01  1.860523216672E+01
  2.127690121641E+01  2.206569621975E+01  2.759301274875E+01  3.198655954316E+01
  6.733147548550E+01  6.848621905064E+01

     </array>
    </property>
    <kpoint coords=" -0.23099969 -0.07699990 -0.38499948" weight="  0.03125000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="26" dataType="xsd:double">
 -1.483640367056E+01 -1.092002631743E+01 -8.427391845665E+00 -7.010107231288E+00
 -2.068833559757E+00 -1.371703358895E+00  5.946454044734E-01  1.256589657698E+00
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-81.203244                                                                                          
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    <scalar dataType="xsd:double" units="siestaUnits:eV">380.802124                                                                                          
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    <scalar dataType="xsd:double" units="siestaUnits:eV">116.688732                                                                                          
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    <scalar dataType="xsd:double" units="siestaUnits:eV">83.221343                                                                                           
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    <scalar dataType="xsd:double" units="siestaUnits:eV">27.396392                                                                                           
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">2.671686                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.381211                                                                                            
    </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">-65.392489                                                                                          
    </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">-215.835249                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.835249                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-215.835249                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-81.2032445                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">83.2213427                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">14.5338695                                                                                          
    </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">-65.3924888                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-108.2240933                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-139.9738792                                                                                        
    </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">-215.8352491                                                                                        
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
  1.692986679627E-03 -6.694949307709E-03 -6.694949377866E-03
 -6.694949328848E-03  1.692986382411E-03  6.694949413864E-03
 -6.694949381183E-03  6.694949397814E-03  1.692987402588E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">39.3135353245                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-2.71249324617                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-2.23544745219                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
</cml>
