<?xml version="1.0" encoding="UTF-8" ?>
<cml convention="CMLComp" xmlns="http://www.xml-cml.org/schema"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units"
 xmlns:xsd="http://www.w3.org/2001/XMLSchema"
 xmlns:fpx="http://www.uszla.me.uk/fpx"
 xmlns:dc="http://purl.org/dc/elements/1.1/"
 xmlns:units="http://www.uszla.me.uk/FoX/units"
 xmlns:cmlUnits="http://www.xml-cml.org/units/units"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version" content="v4.1-b4" />
  <metadata name="siesta:Arch" content="unknown" />
  <metadata name="siesta:Flags" content="mpif90 -O2 -fPIC -ftree-vectorize" />
  <metadata name="siesta:PPFlags"
   content="-DFC_HAVE_ABORT -DMPI -DCDF -DNCDF -DNCDF_4 -DSIESTA__DIAG_2STAGE" />
  <metadata name="siesta:StartTime" content="2023-01-19T14-01-15" />
  <metadata name="siesta:run_UUID"
   content="2c6cdbe0-980a-11ed-5c75-f736e7d78db6" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    1.92832099                               " />
    <atom elementType="Fe" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Fe" id="a3" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="   -1.92832099                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  1.200000000000E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  1.200000000000E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  2.000000000000E+01

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">Linear Fe3 cluster.
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">mix_broyden
   </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">1
   </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">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.250000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">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">0.734979884491E-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">1
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">3.17506200000                                                                                       
   </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">
           1           0           0
           0           1           0
           0           0           1

  </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="    1.92832099                               " />
    <atom elementType="Fe" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Fe" id="a3" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="   -1.92832099                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  6.350124000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  6.350124000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.058354000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   6.350124                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   6.350124                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   10.583540                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">45
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">2025
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">1.50000000000                                                                                       
   </scalar>
  </property>
  <property dictRef="siesta:svec">
   <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.500000000000E+00  0.000000000000E+00  0.000000000000E+00

   </array>
  </property>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          48          48          80

    </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">157.913670407                                                                                       
    </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">296.476353                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2141.484345                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">95.469235                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2893.915035                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1845.483355                                                                                        
     </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">-119.963179                                                                                         
     </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">64.241194                                                                                           
     </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">-1226.444746                                                                                        
     </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">-2188.640584                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2279.750162                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2280.304327                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2188.6405845                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9816008                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">45.0349962                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2279.7501622                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2280.3043271                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.9836484                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.52543242320                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.525432423200E+00  0.000000000000E+00 -9.545253476517E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2292.4206631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0434956                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">41.1854351                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2286.2682980                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2286.8167821                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7.8336205                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.58298641211                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.582986412110E+00  0.000000000000E+00  2.452225089655E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2084.5232420                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4802947                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">32.3137220                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2251.9891207                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2252.1444535                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8872194                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.31255531699                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.312555316987E+00  0.000000000000E+00 -6.936851093542E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1531.8689636                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.5537264                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">102.3399056                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1956.7756891                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1956.7756898                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7657239                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.119037937629E-01                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.190379376287E-02  0.000000000000E+00 -4.828315525174E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1928.7004441                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0538880                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">103.1494979                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1942.8252257                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1942.8252262                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9160710                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.834867057899E-02                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  8.348670578989E-03  0.000000000000E+00 -4.687095156442E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1677.3015377                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9318196                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">43.6058679                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2227.0455141                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2227.2469575                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2362653                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.490730569013                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.907305690129E-01  0.000000000000E+00 -1.078511502328E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2354.2303920                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3975861                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">24.9862252                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2302.1775446                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2302.1922855                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9762578                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.682434178580                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  6.824341785796E-01  0.000000000000E+00  8.759570846451E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2298.8685713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0207246                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">25.3037806                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2300.5376054                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2300.5505794                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7991289                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.667616922631                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  6.676169226310E-01  0.000000000000E+00  9.389644617386E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.9232090                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0495196                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">19.1409308                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2310.8531483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2310.8938231                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7356068                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.824966954995                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  8.249669549954E-01  0.000000000000E+00  1.389199866253E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2305.7805439                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3149643                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.6356628                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.0423744                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.2797794                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9982346                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.89044090817                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.890440908173E+00  0.000000000000E+00 -6.037730315711E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2280.3912501                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2796187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">18.6430187                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.0464460                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.1054711                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6205609                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.907297129800                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.072971298005E-01  0.000000000000E+00 -1.711697450446E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2330.8891147                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1257028                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.1054668                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.6184414                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.7663528                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1881233                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.37322569447                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.373225694466E+00  0.000000000000E+00  7.546550051529E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2306.2162265                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1084888                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">15.9193566                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2317.7041663                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2317.7773400                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4180791                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.986519208191                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.865192081912E-01  0.000000000000E+00  7.309353122764E-11

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2323.3046490                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2188712                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.1573258                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.6804224                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8671999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4092580                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.63817075162                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.638170751615E+00  0.000000000000E+00 -7.023892578673E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2321.8516149                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1057316                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.9411767                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.6370602                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.7785593                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4618986                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.33673502055                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.336735020554E+00  0.000000000000E+00 -1.770393609490E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2300.8094693                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2197618                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">13.8172861                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2320.1647086                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2320.3630419                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5267200                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77106259154                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.771062591536E+00  0.000000000000E+00 -1.418771589101E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.5933288                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1666865                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5348203                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0171565                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1759610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4312358                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.47743561530                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.477435615302E+00  0.000000000000E+00 -4.294889777157E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="18">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.4992745                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0241125                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.4412000                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8178859                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9674369                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4404461                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.42141283535                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.421412835351E+00  0.000000000000E+00 -7.466223195252E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="19">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8378347                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032629                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.3399280                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8279688                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9772408                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4255265                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.41628253754                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.416282537545E+00  0.000000000000E+00 -3.979977236668E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="20">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0193141                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0282367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1195590                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0291878                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1909344                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4403965                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.49791079016                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.497910790165E+00  0.000000000000E+00 -1.895912760119E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="21">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0268778                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020396                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2340963                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0282403                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1906334                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4326702                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.50258166284                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.502581662838E+00  0.000000000000E+00 -7.275188451672E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="22">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0293017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011188                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1552932                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0288821                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1917495                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4330111                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.50955462745                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.509554627449E+00  0.000000000000E+00 -1.814080974327E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="23">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0117041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0192142                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1288179                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0185206                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1959237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4927009                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66970587439                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.669705874386E+00  0.000000000000E+00 -1.128868909461E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="24">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0205716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011230                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0480280                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0196764                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1964985                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4919705                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66519678952                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.665196789524E+00  0.000000000000E+00 -7.176279659404E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="25">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0208096                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0317711                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0202493                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1966998                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4911091                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66414411384                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.664144113839E+00  0.000000000000E+00  1.802121900596E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="26">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0207645                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004037                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0198615                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0205179                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1967559                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4902903                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66272935287                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.662729352875E+00  0.000000000000E+00  1.020417368380E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="27">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0213804                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012762                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0445927                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0209705                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1969067                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4913326                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66371412100                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.663714120999E+00  0.000000000000E+00 -1.613264391409E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="28">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0207718                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003139                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0143149                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0208868                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1969704                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4914235                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66573789727                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.665737897270E+00  0.000000000000E+00 -1.007107519158E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="29">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233895                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015077                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0096983                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0221090                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1972193                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4887126                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66366890857                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.663668908443E+00  0.000000000000E+00  2.055587926897E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="30">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235760                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009859                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0085226                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228301                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973185                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4869874                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66249046846                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.662490468379E+00  0.000000000000E+00  1.677711703429E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="31">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228627                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001694                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0084824                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228467                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973272                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4874797                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66353151301                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.663531512659E+00  0.000000000000E+00 -3.426799477779E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="32">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226437                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003415                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0084113                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4887181                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66643821507                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.666438214605E+00  0.000000000000E+00 -3.931207047003E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="33">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227044                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001380                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0084023                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227255                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973474                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4894957                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66793887950                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.667938879420E+00  0.000000000000E+00 -1.612292828312E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="34">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227489                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000690                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0083912                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973511                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4895980                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66859523026                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.668595230253E+00  0.000000000000E+00 -2.981153317094E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="35">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000839                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0083197                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227395                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973595                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4895705                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.66956956096                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.669569560957E+00  0.000000000000E+00 -1.335572841654E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="36">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227229                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001359                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0082311                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227311                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1973739                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4900157                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.67123709699                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.671237096990E+00  0.000000000000E+00 -6.022401226602E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="37">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0225066                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011634                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0076017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226113                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1974611                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4939462                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68362849269                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.683628492688E+00  0.000000000000E+00 -3.639744877049E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="38">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226038                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000600                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0075591                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226075                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1974654                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4941061                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68429616369                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.684296163689E+00  0.000000000000E+00 -3.065725987739E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="39">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226440                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000650                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0074694                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226257                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1974732                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4940153                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68503805214                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.685038052140E+00  0.000000000000E+00  9.464429240325E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="40">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227588                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002322                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0071500                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0226913                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1974996                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4936894                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68770966942                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.687709669415E+00  0.000000000000E+00  5.194546410792E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="41">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227333                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000407                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0070859                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227123                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1975045                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4935418                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68811991107                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.688119911071E+00  0.000000000000E+00  3.190110057005E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="42">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227333                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000153                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0070675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227228                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1975059                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4934806                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68817998745                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.688179987451E+00  0.000000000000E+00  6.893940938113E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="43">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227991                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001243                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0069081                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0227607                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1975194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4935934                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.68973095785                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.689730957850E+00  0.000000000000E+00 -3.413152334986E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="44">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228817                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002760                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0065724                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228200                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1975465                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4940220                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.69333402971                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.693334029711E+00  0.000000000000E+00 -3.025528076961E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="45">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228539                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001118                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0064436                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0228368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1975569                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4942241                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.69492260655                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.694922606547E+00  0.000000000000E+00  2.657067174283E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="46">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232911                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008272                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0054070                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0230524                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976302                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4945241                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.70644766246                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.706447662380E+00  0.000000000000E+00  1.681823315636E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="47">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234963                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008140                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043758                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976865                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4946997                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71780516631                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.717805166245E+00  0.000000000000E+00  1.492813404091E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="48">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232559                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043435                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232595                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4948671                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71849304566                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.718493045613E+00  0.000000000000E+00  1.330790990650E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="49">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232485                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000399                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043222                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232540                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976902                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4950319                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71905417906                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.719054179024E+00  0.000000000000E+00  1.173707133439E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="50">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232702                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000145                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043072                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232621                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976906                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949673                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71902122068                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.719021220645E+00  0.000000000000E+00  1.028015432070E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="51">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232761                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000235                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0042757                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232691                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976919                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949862                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71931108576                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.719311085735E+00  0.000000000000E+00  8.439395458026E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="52">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232750                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000118                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0042809                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232721                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976919                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949868                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71926791640                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.719267916391E+00  0.000000000000E+00  4.121740872165E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="53">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232979                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000728                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043282                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976908                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949750                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71895785943                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.718957859412E+00  0.000000000000E+00 -7.003007072015E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="54">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233424                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001967                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044725                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233136                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4948840                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71788109813                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.717881098065E+00  0.000000000000E+00 -1.451511034922E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="55">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233336                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000383                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044912                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233236                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949226                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71796037286                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.717960372850E+00  0.000000000000E+00 -7.137955874370E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="56">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233371                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000181                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044731                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233304                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976875                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949445                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71822644874                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.718226448731E+00  0.000000000000E+00 -4.648276869190E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="57">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233416                                                                                       
     </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">0.0044558                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233360                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949501                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71845191462                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.718451914612E+00  0.000000000000E+00 -4.256715747886E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="58">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233592                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000308                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044214                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976905                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4949391                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.71887236045                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.718872360447E+00  0.000000000000E+00 -4.152413097813E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="59">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234292                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001068                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233882                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1976972                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4948680                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.72033146392                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.720331463917E+00  0.000000000000E+00 -3.605249725425E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="60">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235280                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001674                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0041184                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977074                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4946807                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.72266058661                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.722660586609E+00  0.000000000000E+00 -2.114648507856E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="61">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235004                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000499                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0040907                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234790                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977095                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4945101                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.72316153694                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.723161536935E+00  0.000000000000E+00 -1.178345065966E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="62">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234981                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0040955                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4943758                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.72331398621                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.723313986213E+00  0.000000000000E+00 -1.555691273580E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="63">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235545                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000829                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0040171                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235214                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977147                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4942455                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.72455756275                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.724557562746E+00  0.000000000000E+00  6.717263687506E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="64">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236541                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0038133                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235871                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977257                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4941124                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.72758682998                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.727586829980E+00  0.000000000000E+00  8.010328844676E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="65">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002986                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0035152                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236515                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977404                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4941943                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.73203645488                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.732036454881E+00  0.000000000000E+00 -9.813817083426E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="66">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238317                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006397                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028775                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237352                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977676                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4948194                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74168206987                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.741682069863E+00  0.000000000000E+00 -3.885699348061E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="67">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237627                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001805                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026994                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237485                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977742                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4950595                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74446457520                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.744464575204E+00  0.000000000000E+00 -1.918604151996E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="68">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237508                                                                                       
     </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">0.0026881                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237496                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977746                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4950665                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74466679362                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.744666793615E+00  0.000000000000E+00 -1.160945457102E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="69">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237538                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000107                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026769                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237517                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977750                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4950726                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74483053358                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.744830533580E+00  0.000000000000E+00 -1.167602608376E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="70">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237544                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000123                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026633                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237531                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977755                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4950923                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74501633792                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.745016337915E+00  0.000000000000E+00 -1.440528457408E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="71">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237735                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000474                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026137                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237633                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977771                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951081                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74572371041                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.745723710411E+00  0.000000000000E+00 -1.654532635342E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="72">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237841                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000430                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025668                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237737                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977786                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951130                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74638154471                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.746381544713E+00  0.000000000000E+00 -1.156242097622E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="73">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237842                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000352                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025301                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237789                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977798                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951407                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74692434330                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.746924343301E+00  0.000000000000E+00 -8.492121761350E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="74">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237839                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000275                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025027                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237814                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977808                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951730                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74735520819                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.747355208191E+00  0.000000000000E+00 -6.303109714167E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="75">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237878                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000461                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0024574                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237846                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977823                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4952339                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74808093157                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.748080931568E+00  0.000000000000E+00 -4.371751884946E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="76">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238061                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001480                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023124                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237950                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977870                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4954261                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75041181772                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.750411817720E+00  0.000000000000E+00 -8.222430203375E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="77">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238754                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005239                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017998                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238309                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978014                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960950                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75867209896                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.758672098958E+00  0.000000000000E+00  5.983828756939E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="78">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238690                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002904                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017086                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238486                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978077                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4964650                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76327393263                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.763273932633E+00  0.000000000000E+00  3.114592175280E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="79">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238431                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015729                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238459                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978077                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4964423                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76307594240                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.763075942400E+00  0.000000000000E+00 -5.650661112355E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="80">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238471                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001001                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014431                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238463                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978104                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4965655                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76490782562                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764907825614E+00  0.000000000000E+00 -1.782927066429E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="81">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238435                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000365                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014111                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238449                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978115                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4966065                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76563632475                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.765636324753E+00  0.000000000000E+00 -1.266478372841E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="82">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238429                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000061                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014147                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238439                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978115                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4965976                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76561760610                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.765617606100E+00  0.000000000000E+00 -2.778554435423E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="83">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238413                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000069                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238426                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978115                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4965839                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76559669449                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.765596694493E+00  0.000000000000E+00  6.827565695033E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="84">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238354                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000181                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014327                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238390                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978114                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4965447                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76547906896                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.765479068955E+00  0.000000000000E+00  1.746542796610E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="85">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238111                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014803                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978111                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4964030                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76512289453                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.765122894531E+00  0.000000000000E+00  3.205579027110E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="86">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237441                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001885                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016115                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237843                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978098                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960055                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76415850735                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764158507344E+00  0.000000000000E+00  3.663457572856E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="87">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237588                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000548                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016466                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237715                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958906                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76393394419                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.763933944187E+00  0.000000000000E+00  1.840332119585E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="88">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237707                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000025                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016442                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237711                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978094                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958920                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76398037435                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.763980374349E+00  0.000000000000E+00  1.269224194189E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="89">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000024                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016418                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237711                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978095                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958950                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76401875939                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764018759392E+00  0.000000000000E+00  1.097268379269E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="90">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000022                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016396                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978095                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958975                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76405622453                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764056224533E+00  0.000000000000E+00  1.027412427135E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="91">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237711                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000027                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016368                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978096                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959014                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76409969109                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764099691091E+00  0.000000000000E+00  8.812475744691E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="92">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237743                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000091                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016280                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237726                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978097                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959219                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76419550216                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764195502158E+00  0.000000000000E+00  5.974233427963E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="93">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237721                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000034                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016247                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237724                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978098                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959246                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76425520558                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764255205580E+00  0.000000000000E+00  3.210038190815E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="94">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237717                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000041                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016208                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237720                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959275                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76432635656                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764326356562E+00  0.000000000000E+00  1.265336031508E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="95">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237712                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000047                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016164                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978100                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959308                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76440905034                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764409050344E+00  0.000000000000E+00  1.545754457766E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="96">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237706                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000058                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016109                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237711                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978101                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959346                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76451147844                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764511478437E+00  0.000000000000E+00 -4.936909370201E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="97">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237698                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000080                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016035                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237705                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978103                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959398                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76465226144                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764652261435E+00  0.000000000000E+00 -8.596810197048E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="98">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237683                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000125                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015919                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237694                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978106                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959475                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76487251450                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764872514495E+00  0.000000000000E+00 -1.065284394031E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="99">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237654                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000230                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015706                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237674                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978111                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959617                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76527806783                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.765278067828E+00  0.000000000000E+00 -1.107499407738E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="100">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237588                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000504                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015240                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237630                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978122                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959931                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76616742261                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.766167422614E+00  0.000000000000E+00 -9.198803496702E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="101">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237455                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014287                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237541                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978143                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960579                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76798647954                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.767986479540E+00  0.000000000000E+00 -4.253629981577E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="102">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237388                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000888                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013466                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237463                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978160                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4961147                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76955373894                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.769553738940E+00  0.000000000000E+00 -1.148713124621E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="103">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237415                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000287                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013201                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237439                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978165                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4961344                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77005965256                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.770059652565E+00  0.000000000000E+00  7.828425907519E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="104">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237414                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000158                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013055                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237427                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978168                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4961466                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77033710834                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.770337108341E+00  0.000000000000E+00  7.714497485267E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="105">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000201                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012869                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237411                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978171                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4961629                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77069083801                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.770690838007E+00  0.000000000000E+00  5.554239734806E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="106">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237356                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000376                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012521                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237384                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978178                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4961933                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77135181912                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.771351819122E+00  0.000000000000E+00  2.658214981466E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="107">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237245                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000946                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011645                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237313                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978193                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4962692                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77301607290                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.773016072895E+00  0.000000000000E+00 -7.480771557766E-10

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="108">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236942                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002547                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009288                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237117                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978229                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4964720                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77749303140                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.777493031402E+00  0.000000000000E+00 -4.508915907309E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="109">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002159                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007289                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236945                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978252                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4966414                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78128695845                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.781286958452E+00  0.000000000000E+00 -3.202822895787E-09

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="110">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236909                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000228                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007075                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236927                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978255                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4966575                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78168764982                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.781687649823E+00  0.000000000000E+00 -8.696012798737E-10

    </array>
   </property>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.023693                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.197825                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-138.225755                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.496657                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.023693                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:stot">
     <scalar dataType="xsd:double" units="siestaUnits:spin">1.78168764982                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:svec">
     <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.781687649823E+00  0.000000000000E+00 -8.696012798737E-10

     </array>
    </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="3" rows="3" dataType="xsd:double">
  5.385233641728E-13  3.014374941548E-12 -7.987708762141E-02
  6.850852143073E-14  2.740340856272E-13 -2.624781478202E-08
 -3.653787807938E-13 -4.567234759922E-13  7.987711329536E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.416531048098E-13  2.831685551183E-12 -5.738645955238E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.798771132954E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.376544262638E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.798771132954E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  3.059119605025E-04 -1.463313533546E-17 -3.753399213546E-16
 -3.511952480511E-17  3.059119605030E-04 -1.463313533546E-18
 -4.389940600639E-18 -5.267928720767E-17 -5.560190428724E-05

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    1.92832099                               " />
    <atom elementType="Fe" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Fe" id="a3" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="   -1.92832099                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  6.350124000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  6.350124000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.058354000000E+01

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.49666                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="90" dataType="xsd:double">
 -8.032532991420E+00 -7.668595389382E+00 -7.373737158440E+00 -7.373737158413E+00
 -7.023796479315E+00 -7.023796479293E+00 -6.278269101036E+00 -6.277865792940E+00
 -6.242637563578E+00 -6.242201407450E+00 -5.982882863612E+00 -5.852093890611E+00
 -5.439608565061E+00 -5.439608565058E+00 -5.200429751874E+00 -5.200429751867E+00
 -5.087928543726E+00 -4.924858048383E+00 -4.924361567327E+00 -4.828285540628E+00
 -4.290785936307E+00 -4.266071597062E+00 -3.686560402121E+00 -3.685242158594E+00
 -3.284214043111E+00 -3.282499814488E+00 -3.078875997581E+00 -3.078875997561E+00
 -3.021449683446E+00 -3.020022979958E+00 -2.905460075257E+00 -2.731748208023E+00
 -2.731748208002E+00 -2.466018002960E+00 -1.318171725640E+00 -1.212179396025E+00
 -9.942861025247E-01 -9.942861025175E-01 -8.907757654110E-01 -8.907757654049E-01
  1.253276175355E+00  1.253276175359E+00  1.388666053411E+00  1.388666053415E+00
  1.648507766227E+00  1.715215335201E+00  4.920858238798E+00  4.920858238845E+00
  5.082033602702E+00  5.082033602750E+00  7.086100847973E+00  7.156157591707E+00
  8.080800334511E+00  8.099834990804E+00  1.146297817569E+01  1.154811058020E+01
  1.807760114383E+01  1.847812863504E+01  2.680969708985E+01  2.680969709002E+01
  2.696392687782E+01  2.696496088328E+01  2.708629406908E+01  2.708629406925E+01
  2.721537343054E+01  2.733842287388E+01  2.736308018364E+01  2.736403786029E+01
  2.870022881637E+01  2.909432678022E+01  2.965506524020E+01  2.965595164200E+01
  2.968125471666E+01  2.968227082590E+01  3.254691203159E+01  3.254691203164E+01
  3.261392015386E+01  3.261392015391E+01  3.290225194356E+01  3.290303775465E+01
  3.333242411059E+01  3.333302942607E+01  3.554385375699E+01  3.566403128179E+01
  3.729154065887E+01  3.766249960966E+01  4.256191379471E+01  4.256191379563E+01
  4.284041267768E+01  4.284041267860E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-138.225755                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2141.484345                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">95.469235                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2356.536136                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1464.252448                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-28.364052                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2.906099                                                                                            
    </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">-1147.834318                                                                                        
    </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">-2327.023691                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.023693                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.197825                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-138.2257552                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2356.5361360                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1407.4876558                                                                                        
    </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">-1147.8343178                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4749.5153155                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-193.6978512                                                                                        
    </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">-2327.0236927                                                                                       
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Force Summary">
  <!--Output: matrix fa(1:3,1:na_u)-->
   <property dictRef="siesta:forces">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa" columns="3" rows="3" dataType="xsd:double">
  5.385233641728E-13  3.014374941548E-12 -7.987708762141E-02
  6.850852143073E-14  2.740340856272E-13 -2.624781478202E-08
 -3.653787807938E-13 -4.567234759922E-13  7.987711329536E-02

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.416531048098E-13  2.831685551183E-12 -5.738645955238E-10

    </array>
   </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">
  4.162176952205E-03 -1.990955127472E-16 -5.106799901967E-15
 -4.778292305934E-16  4.162176952212E-03 -1.990955127472E-17
 -5.972865382417E-17 -7.167438458901E-16 -7.565083893513E-04

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">426.771458772                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-4.04171877113                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-3.65621371245                                                                                      
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">1.78168764982                                                                                       
   </scalar>
  </property>
  <property dictRef="siesta:svec">
   <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.781687649823E+00  0.000000000000E+00 -8.696012798737E-10

   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-01-22" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
