<?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="2023-01-19T13-49-52" />
  <metadata name="siesta:run_UUID"
   content="95add070-9808-11ed-67fa-37477fe7ac49" />
  <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="Fe" id="a1" 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">
  2.711758069606E+00  2.711758069606E+00  2.711758069606E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  2.711758069606E+00 -2.711758069606E+00  2.711758069606E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  2.711758069606E+00  2.711758069606E+00 -2.711758069606E+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">bcc Fe ferro GGA
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">fe_cohp
   </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">150.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">4
   </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">0.100000000000                                                                                      
   </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-02                                                                                  
   </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.InitSpinAF" dictRef="siesta:inspn">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">true
   </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">1099
   </scalar>
  </property>
  <kpoint coords=" -0.53469587  0.00000000 -0.53469587" weight="  0.00091033" />
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  <kpoint coords="  1.06939174  0.00000000  0.00000000" weight="  0.00091033" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">16.1557039076                                                                                       
   </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          13           0
           0           0          13
          13           0           0

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

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" 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">
  1.435000000000E+00  1.435000000000E+00  1.435000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.435000000000E+00 -1.435000000000E+00  1.435000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.435000000000E+00  1.435000000000E+00 -1.435000000000E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   2.485493                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   2.485493                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   2.485493                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">70.528779                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">70.528779                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">109.471221                                                                                          
   </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">15
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">13125
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">4.00000000000                                                                                       
   </scalar>
  </property>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          16          16          16

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">150.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">171.793937037                                                                                       
    </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">-68.017234                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">711.951407                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">22.613244                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">761.487061                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-466.657466                                                                                         
     </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">2.120672                                                                                            
     </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">0.066791                                                                                            
     </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">-389.801917                                                                                         
     </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">-782.425172                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.123021                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.125646                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.4251723                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9319849                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6564755                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1230207                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1256465                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.2099653                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.77631448403                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1994897                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0088056                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.3101919                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1621787                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1647044                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.2983708                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.73634590983                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2434850                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0170808                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4603320                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2108415                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2128121                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.5966612                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.67244201015                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2304219                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0102716                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2889890                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2208074                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2230507                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.7384090                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.63015826192                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2510404                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0244425                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2463969                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2332362                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2361433                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8487126                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.48433053434                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2254332                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0096191                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3512035                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2290319                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2316117                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8057042                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.53202641767                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2327761                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0034524                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3098140                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2308564                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2335405                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8194307                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.51685413076                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2615399                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0319776                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1065647                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2412728                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2437584                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8720357                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.35092355044                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2430871                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0092856                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0241929                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417628                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443254                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8871226                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30399044968                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417675                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004984                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0068549                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417690                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443398                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8907353                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30658218277                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417631                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007434                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0033630                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417633                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443325                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8916426                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30264511557                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417673                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002010                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0032477                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417652                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443354                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8916924                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30342343745                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417655                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000752                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025583                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417653                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443364                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8919006                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30345005488                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022020                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417661                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443381                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8920666                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30384236005                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417674                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001596                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020505                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417666                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443399                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8922429                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30431797045                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417671                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001197                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020312                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443410                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8924026                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30465620056                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417671                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001022                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019898                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443419                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8925189                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30497787451                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="18">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000738                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019597                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443424                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8925955                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30522648918                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="19">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000490                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019339                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443428                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8926390                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30540479310                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="20">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000378                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018983                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443431                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8926647                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30555255284                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="21">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000309                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018572                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443433                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8926804                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30567942726                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="22">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000273                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018120                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443435                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8926911                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30579526848                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="23">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000255                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017643                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443437                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8926991                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30590516300                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="24">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000241                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017152                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443438                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927054                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30601049379                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="25">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000229                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016656                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443440                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927103                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30611196937                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="26">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000219                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016160                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443441                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927142                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30620990147                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="27">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000209                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015670                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443442                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927172                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30630445254                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="28">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000200                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443443                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927196                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30639575292                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="29">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000191                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014714                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443444                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927214                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30648391830                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="30">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000183                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014250                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443445                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927226                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30656905829                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="31">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000176                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443446                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927234                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30665127874                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="32">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000168                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013357                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443447                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927239                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30673068191                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="33">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000161                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012928                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443448                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927240                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30680736636                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="34">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000155                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012510                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443448                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927239                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30688142702                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="35">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000148                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012104                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443449                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927235                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30695295522                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="36">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000142                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011710                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443450                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927229                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30702203885                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="37">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000137                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011327                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443450                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927221                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30708876254                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="38">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000131                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010956                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443451                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927212                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30715320770                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="39">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000126                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010596                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443451                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927202                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30721545287                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="40">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000121                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010246                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443452                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927190                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30727557365                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="41">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000117                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009908                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443452                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927178                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30733364300                                                                                       
    </scalar>
   </property>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241767                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.244345                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-64.865854                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.892718                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241767                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:stot">
     <scalar dataType="xsd:double" units="siestaUnits:spin">2.30733364300                                                                                       
     </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="1" rows="3" dataType="xsd:double">
  6.394128663891E-13 -2.283617379961E-13 -8.563565174854E-13

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  6.394128663891E-13 -2.283617379961E-13 -8.563565174854E-13

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.856356517485E-12                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.630963385658E-12                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.856356517485E-12                                                                                  
     </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">
 -5.118581483591E-04 -2.377823825263E-04 -2.377823727738E-04
 -2.377823825189E-04 -5.118582686582E-04  2.377823726838E-04
 -2.377823812799E-04  2.377823811981E-04 -5.118544169053E-04

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" 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">
  1.435000000000E+00  1.435000000000E+00  1.435000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.435000000000E+00 -1.435000000000E+00  1.435000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.435000000000E+00  1.435000000000E+00 -1.435000000000E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-5.89272                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1099
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <property dictRef="siesta:spin">
     <scalar>up
     </scalar>
    </property>
    <kpoint coords=" -0.53469587  0.00000000 -0.53469587" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.080263800650E+01 -9.236987484130E+00 -7.000656558429E+00 -6.865359181811E+00
 -5.644797885041E+00 -5.527697675507E+00  1.731646067372E+00  1.888481003275E+01
  2.238052207374E+01  2.286571719250E+01  3.142435961463E+01  4.620462985204E+01
  5.045771387398E+01  6.732913021121E+01  8.466036359916E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.08911598 -0.44557989" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070304845229E+01 -9.174634853886E+00 -7.363337968249E+00 -6.981836903348E+00
 -6.456375875534E+00 -4.994005257031E+00  3.012430373612E+00  1.623162101145E+01
  2.000524899511E+01  2.812298230726E+01  3.365219357752E+01  4.554938368472E+01
  5.013544423443E+01  6.444133708964E+01  8.021158416730E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.17823196 -0.35646391" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.041029828671E+01 -9.103223595211E+00 -8.238833381146E+00 -7.084424282536E+00
 -6.661606122327E+00 -4.600689977602E+00  5.089343355056E+00  1.199245997695E+01
  1.931980138192E+01  3.275986786018E+01  3.772967267997E+01  4.368115773503E+01
  5.016387492862E+01  5.933267432267E+01  7.967702990741E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.26734793 -0.26734793" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.016911507744E+01 -9.153788481927E+00 -8.612842770243E+00 -7.149190939672E+00
 -6.700922097355E+00 -4.470321196296E+00  7.199652173640E+00  9.138382392474E+00
  1.909268189780E+01  3.556391109304E+01  3.837800812933E+01  4.383180460689E+01
  5.020857848076E+01  5.600128234283E+01  7.928925811639E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.35646391 -0.17823196" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.041005018914E+01 -9.102346233183E+00 -8.239254812054E+00 -7.085638070624E+00
 -6.661406896286E+00 -4.600838893137E+00  5.087379230421E+00  1.199422693611E+01
  1.931995564366E+01  3.275372845068E+01  3.772961442810E+01  4.368095755193E+01
  5.016660363737E+01  5.934285415515E+01  7.967530677388E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.44557989 -0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070274091379E+01 -9.173423001007E+00 -7.363603340536E+00 -6.983299931706E+00
 -6.456757368772E+00 -4.994320193134E+00  3.010361425183E+00  1.623332091820E+01
  2.000488419747E+01  2.811635368126E+01  3.365203184449E+01  4.554988507620E+01
  5.013715793611E+01  6.445758856489E+01  8.021049103264E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.53469587  0.00000000" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.080231668427E+01 -9.235689090894E+00 -7.002024087903E+00 -6.865330896095E+00
 -5.647655356952E+00 -5.526327525139E+00  1.729486572927E+00  1.888795794072E+01
  2.238051761259E+01  2.285750108191E+01  3.142453291138E+01  4.620508212568E+01
  5.045806994591E+01  6.734580308666E+01  8.466388195930E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.62381185  0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.067896189912E+01 -9.226089340233E+00 -7.147124128071E+00 -7.001736834205E+00
 -6.153293033645E+00 -4.246354301743E+00  1.321491638314E+00  1.577537022490E+01
  1.949380058621E+01  2.748399190705E+01  3.318382745628E+01  4.561376301206E+01
  5.085385999091E+01  6.734832710085E+01  9.601564695139E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.71292783  0.17823196" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.035085574884E+01 -9.171270310264E+00 -7.859713572856E+00 -7.018344659968E+00
 -6.443535170657E+00 -3.187155286443E+00  1.996265050363E+00  1.107596915548E+01
  1.837276804866E+01  3.178580754264E+01  3.742842541245E+01  4.405609627355E+01
  5.080428120307E+01  6.454655217359E+01  9.667690273826E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.80204380  0.26734793" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -9.912373526695E+00 -9.188953500450E+00 -8.490694762461E+00 -7.012238302509E+00
 -6.608205107561E+00 -2.718983702020E+00  3.857238670465E+00  7.262824305709E+00
  1.782371285485E+01  3.559664448160E+01  3.972259333530E+01  4.322189153353E+01
  5.176106995459E+01  5.951820566205E+01  9.129795955037E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.89115978  0.35646391" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -9.912580124052E+00 -9.189380761344E+00 -8.490354773703E+00 -7.011710881956E+00
 -6.608253660285E+00 -2.719090666600E+00  3.859757801087E+00  7.260477357159E+00
  1.782366456621E+01  3.560043989686E+01  3.972079507223E+01  4.322379322733E+01
  5.176211716960E+01  5.950913727342E+01  9.129943112044E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.98027576  0.44557989" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.035118277896E+01 -9.172295552217E+00 -7.859146402649E+00 -7.017230128317E+00
 -6.443354764439E+00 -3.187252745716E+00  1.998991558837E+00  1.107375924543E+01
  1.837266668386E+01  3.179168155517E+01  3.742992802527E+01  4.405584927930E+01
  5.080281947706E+01  6.453085958280E+01  9.667847685344E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  1.06939174  0.53469587" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.067929258255E+01 -9.227339562777E+00 -7.146812462019E+00 -7.000417485354E+00
 -6.152643499631E+00 -4.246045364687E+00  1.323885363195E+00  1.577372482918E+01
  1.949410406920E+01  2.749047276010E+01  3.318389173641E+01  4.561336351986E+01
  5.085276276719E+01  6.733155103729E+01  9.601294181871E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989 -0.08911598 -0.53469587" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070304847929E+01 -9.174634847433E+00 -7.363337352638E+00 -6.981837495112E+00
 -6.456375875535E+00 -4.994005271169E+00  3.012430375477E+00  1.623162098063E+01
  2.000524900451E+01  2.812298213038E+01  3.365219352471E+01  4.554938362670E+01
  5.013544454091E+01  6.444133760856E+01  8.021158413841E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.00000000 -0.44557989" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091179240746E+01 -9.127802891917E+00 -7.257939588458E+00 -6.895312619727E+00
 -6.790989848755E+00 -5.988223242360E+00  4.554872268546E+00  1.966487214937E+01
  2.349343382985E+01  2.410656876678E+01  3.252358451311E+01  4.643948169758E+01
  4.863687681914E+01  6.168670661286E+01  6.290544292445E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.08911598 -0.35646391" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.096417211474E+01 -9.025379444998E+00 -8.049306872815E+00 -7.080054286392E+00
 -6.818023481052E+00 -5.925162257644E+00  6.711120412718E+00  1.754960322186E+01
  2.151651458976E+01  2.998313990872E+01  3.482664933807E+01  4.515738791994E+01
  4.859497572759E+01  5.501835689362E+01  6.110247960226E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.17823196 -0.26734793" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091760493745E+01 -8.953369848130E+00 -8.629911309578E+00 -7.234102272069E+00
 -6.795979189593E+00 -5.782278239615E+00  9.378068262253E+00  1.376089022635E+01
  2.122705462765E+01  3.418452592902E+01  3.759486472739E+01  4.365481218934E+01
  4.911267924419E+01  5.196787046039E+01  6.063952664844E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.26734793 -0.17823196" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091750546356E+01 -8.952675883494E+00 -8.630208454086E+00 -7.234715533703E+00
 -6.795859387028E+00 -5.782577445387E+00  9.377009519517E+00  1.376187769890E+01
  2.122718175097E+01  3.417926656392E+01  3.759693822901E+01  4.365415960253E+01
  4.911493852533E+01  5.197009398888E+01  6.064097940241E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.35646391 -0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.096393950706E+01 -9.024173686304E+00 -8.049325994634E+00 -7.081674825517E+00
 -6.817658111533E+00 -5.926207812369E+00  6.709795188673E+00  1.755112627552E+01
  2.151586616295E+01  2.997630796128E+01  3.482712968749E+01  4.515817941431E+01
  4.859581213425E+01  5.502444334151E+01  6.110806615204E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.44557989  0.00000000" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091150486040E+01 -9.126477723360E+00 -7.257758352683E+00 -6.895287439111E+00
 -6.791595858936E+00 -5.990876805712E+00  4.553453221365E+00  1.966850817349E+01
  2.348491890910E+01  2.410637454280E+01  3.252368430925E+01  4.643982233935E+01
  4.863672114390E+01  6.168870624891E+01  6.292025668579E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.53469587  0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070273168202E+01 -9.173317830664E+00 -7.363518931878E+00 -6.983074490856E+00
 -6.455799442385E+00 -4.996630399542E+00  3.010947941340E+00  1.623301677429E+01
  2.000475002718E+01  2.811660054430E+01  3.365244937623E+01  4.554981953661E+01
  5.013581775518E+01  6.445423492707E+01  8.021814110095E+01

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  5.805540627120E+01  5.877666079471E+01  5.878736754213E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-64.865854                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">711.951407                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">22.613244                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">770.598992                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-473.831175                                                                                         
    </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">0.790115                                                                                            
    </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">0.020443                                                                                            
    </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">-390.481980                                                                                         
    </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">-782.241767                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241767                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-782.244345                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-64.8658543                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">770.5989920                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">86.2288962                                                                                          
    </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">-390.4819803                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-819.1341469                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-429.4535279                                                                                        
    </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">-782.2417668                                                                                        
    </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">
 -6.964239594944E-03 -3.235219540177E-03 -3.235219407486E-03
 -3.235219540075E-03 -6.964241231710E-03  3.235219406261E-03
 -3.235219523218E-03  3.235219522106E-03 -6.964188825530E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">11.8199515000                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">11.1580363188                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">11.1580363188                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">2.30733364300                                                                                       
   </scalar>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T13-57-53" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
