<?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="2023-01-19T14-00-32" />
  <metadata name="siesta:run_UUID"
   content="131ce8b0-980a-11ed-4977-7d7dd6ffcdd5" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        12" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    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_pulay
   </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">1.52543242319                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.525432423187E+00  0.000000000000E+00 -9.187672844746E-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">1.58298641208                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.582986412082E+00  0.000000000000E+00  2.448761193818E-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">-2084.5160212                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4802974                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">32.3139327                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2251.9870351                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2252.1423716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8871743                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.31254522469                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.312545224689E+00  0.000000000000E+00 -6.884981473831E-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">-1531.6301903                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.5539364                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">102.3615665                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1956.6823629                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1956.6823636                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7644975                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.118732198770E-01                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.187321987696E-02  0.000000000000E+00 -4.824940447179E-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">-1928.7085368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0536987                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">103.1691757                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1942.7819742                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1942.7819747                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9141005                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.833619348193E-02                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  8.336193481933E-03  0.000000000000E+00 -4.683897714131E-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">-1673.1256626                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9310081                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">43.7344536                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2226.1292369                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2226.3364449                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.2286408                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.491960970496                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.919609704959E-01  0.000000000000E+00 -1.109798475341E-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">-2353.8359259                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4009283                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">25.4186291                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2301.3586035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2301.3719948                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9768963                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.672909172899                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  6.729091728988E-01  0.000000000000E+00  8.638068038636E-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">-2296.3104075                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0246385                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">26.0840987                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2298.8642863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2298.8750957                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7790863                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.650643190414                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  6.506431904142E-01  0.000000000000E+00  9.336709183572E-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">-2328.7740590                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0876912                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">14.5281602                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.7686043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.8397542                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4301172                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.963062277367                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.630622773666E-01  0.000000000000E+00  2.606146409789E-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">-2324.3762443                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2327862                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.5620284                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.6531975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8803129                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1076201                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.67287640080                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.672876400797E+00  0.000000000000E+00 -6.551488240802E-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">-2291.6892646                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2036262                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">17.7986497                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.7625920                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.8242612                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5141788                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.928102154345                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.281021543448E-01  0.000000000000E+00 -4.524025598585E-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">-1832.3927108                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.8816412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">63.8858795                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2186.6742400                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2186.6923766                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7648319                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.229417010370                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.294170103696E-01  0.000000000000E+00  6.518572348568E-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">-2200.0409199                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0149066                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">62.5887291                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2193.4000514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2193.4226984                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6853251                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.251468574995                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.514685749951E-01  0.000000000000E+00  8.104628079764E-10

    </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">-2298.9862532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1239376                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">47.9565963                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2250.0832433                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2250.1579496                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7080576                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.488445005188                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.884450051882E-01  0.000000000000E+00  2.705446533469E-09

    </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">-2113.0089960                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.8514547                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">31.2473423                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2289.2363115                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2289.2383662                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1837399                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.399784646686                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.997846466857E-01  0.000000000000E+00  1.336726285217E-10

    </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">-2305.7977382                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0375537                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">27.1446313                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2297.7776022                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2297.7828080                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1313862                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.434953467009                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.349534670086E-01  0.000000000000E+00  1.413607009226E-10

    </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">-2311.5456575                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0492912                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">22.9682454                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2304.9080454                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2304.9236417                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9980825                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.506937182762                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  5.069371827616E-01  0.000000000000E+00  4.258886576736E-10

    </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">-2320.4135469                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0514714                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">17.6655180                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2313.1264233                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2313.1633675                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9430291                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.601629054863                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  6.016290548631E-01  0.000000000000E+00  8.280842678232E-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">-2302.4317204                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1208723                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">23.4116707                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2308.1142191                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2308.1230470                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5721657                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.342697854968                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.426978549682E-01  0.000000000000E+00 -8.141043394971E-10

    </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">-2319.1760380                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0340270                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">19.4027064                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2313.9019735                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2313.9152003                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5641851                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.367637737972                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.676377379719E-01  0.000000000000E+00 -1.134099036904E-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">-2323.5070112                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0554471                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">14.6779500                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.0113576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.0388644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4087496                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.439882059076                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.398820590756E-01  0.000000000000E+00  5.870131047914E-10

    </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">-2325.9428144                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0358153                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">10.5258423                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.7647108                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.8098684                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3736716                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.498445291992                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.984452919919E-01  0.000000000000E+00  8.035474508006E-10

    </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">-2280.2933635                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1370758                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">25.0167475                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2304.9065450                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2304.9120031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5152866                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.274433271523                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.744332715227E-01  0.000000000000E+00  1.880300359858E-09

    </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">-2316.7585837                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0323057                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">21.0952344                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2311.0772898                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2311.0851994                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5151860                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.290016617851                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.900166178505E-01  0.000000000000E+00  2.423915290706E-09

    </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">-2276.2060153                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0786079                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">30.5565537                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2294.9816514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2294.9861483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5063924                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.230110116960                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.301101169599E-01  0.000000000000E+00  4.729782787649E-09

    </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">-2337.6035639                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2159863                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.2477332                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.9256918                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.9729950                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4368277                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.145239748097                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.452397480970E-01  0.000000000000E+00  6.300193966524E-08

    </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">-2317.2952649                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0420796                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12.0523564                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2321.5070117                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2321.5399519                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4485632                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.372717168193                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.727171681931E-01  0.000000000000E+00  3.408164239715E-08

    </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">-2309.6624978                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0681112                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">17.4467365                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2316.0371169                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2316.0474869                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5291608                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.182372973181                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.823729731809E-01  0.000000000000E+00  1.101634339307E-08

    </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">-2312.1643795                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0222230                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">18.8350012                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2314.1372513                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2314.1440030                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4907502                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.192560143098                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.925601430984E-01  0.000000000000E+00  7.721599359911E-09

    </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">-2329.5522029                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1074767                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">9.6525883                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2323.1231881                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2323.1592854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2954303                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.333137741453                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.331377414530E-01  0.000000000000E+00  4.102853878862E-08

    </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">-2281.8418050                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1750076                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">25.0074257                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2305.8448099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2305.8501347                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5572738                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.968392970888E-01                                                                                  
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.683929708882E-02  0.000000000000E+00  8.645930194007E-09

    </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">-2329.9662904                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2424848                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.5059115                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8801748                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9556838                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5420804                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.202489201764                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.024892017636E-01  0.000000000000E+00  1.049528837171E-07

    </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">-2322.6119234                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0998982                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.0331533                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.7275858                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.8378683                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4977734                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.289003400053                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.890034000525E-01  0.000000000000E+00  6.363528015640E-08

    </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">-2284.3489268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2665220                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">18.5153634                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.1616097                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2315.1711684                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6264646                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.198455780988                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.984557809882E-01  0.000000000000E+00  1.334310439915E-09

    </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">-2327.4660555                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0838278                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">11.9074672                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.0151601                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.0477546                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6120044                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.338534537744                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.385345377441E-01  0.000000000000E+00 -6.365198501612E-08

    </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">-2311.7083677                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0623584                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">16.7621386                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2317.2430939                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2317.2558034                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6334537                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.228457929989                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  2.284579299889E-01  0.000000000000E+00 -8.458657774213E-09

    </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">-2314.1976784                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3024757                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.0442374                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.2916752                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.4272972                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5251977                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.784747978776                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  7.847479787667E-01  0.000000000000E+00 -3.869757531305E-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">-2327.4932351                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0453199                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.2665200                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.6415246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.7658896                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5388656                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.745476629115                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  7.454766291128E-01  0.000000000000E+00 -1.933410480603E-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">-2281.9433368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2388088                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">19.8195772                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2313.2710892                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2313.2945978                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6675997                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.388174963879                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  3.881749638769E-01  0.000000000000E+00  1.365142978216E-06

    </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">-2324.1830197                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0431193                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">14.9416980                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.1160810                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.1573112                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6298871                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.458562722785                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.585627227793E-01  0.000000000000E+00  2.193615921797E-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">-2326.0396697                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0279712                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">10.7933940                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.8704072                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.9250390                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6040439                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.490990333508                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.909903335011E-01  0.000000000000E+00  2.528165257587E-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">-2327.2109310                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0385922                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.8993756                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.2968830                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.3704165                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5793952                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.559692603317                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  5.596926033107E-01  0.000000000000E+00  2.750925451878E-06

    </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">-2323.2809709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0206188                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">8.6714204                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.3403572                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.4035035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5991832                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.509286776184                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  5.092867761805E-01  0.000000000000E+00  1.949596136086E-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">-2327.2679713                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0343571                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.3190404                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2325.9950462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.0744397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5794849                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.567259894401                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  5.672598943977E-01  0.000000000000E+00  1.910898642876E-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">-2296.2988640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1239521                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">19.0421792                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2314.3153836                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2314.3369462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6346994                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.420718626530                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.207186265176E-01  0.000000000000E+00  3.223510516293E-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">-2324.0873385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0386962                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">14.5327874                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.5344484                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2319.5725635                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5976569                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.496029244249                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.960292442217E-01  0.000000000000E+00  5.162968482963E-06

    </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">-2325.1492933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0286675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">11.2923355                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.5452188                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2322.5850556                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6177993                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.462585161448                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  4.625851613997E-01  0.000000000000E+00  6.706188576899E-06

    </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">-2326.6805562                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0303523                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">7.8635863                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.8100525                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2324.8660686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5933612                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.527987940087                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  5.279879400284E-01  0.000000000000E+00  7.877585836980E-06

    </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">-2327.8004946                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0900172                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.5936490                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.7769765                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8828217                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5505321                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.838748441838                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  8.387484415336E-01  0.000000000000E+00 -2.259173875530E-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">-2231.5661691                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4053780                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">28.8252619                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2296.7880511                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2296.9671756                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6692527                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.34699050393                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.346990502840E+00  0.000000000000E+00 -5.425399869807E-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">-2327.7617194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3752489                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1439540                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0252933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1395889                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5550940                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.836383601422                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  8.363836013864E-01  0.000000000000E+00 -7.701332121357E-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">-2326.3881235                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0343023                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.5483653                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8082967                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9387776                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5493304                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.966908464778                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.669084646820E-01  0.000000000000E+00 -1.365704634892E-05

    </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">-2327.0784355                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0128934                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.3684310                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9670325                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0944863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5534428                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.970728090347                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.707280901877E-01  0.000000000000E+00 -1.761222127605E-05

    </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">-2326.7029822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0110278                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.2941535                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.8497219                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9798430                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5519988                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.971675098783                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.716750986233E-01  0.000000000000E+00 -1.764284546013E-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">-2327.0944016                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0184979                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8891963                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0056072                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1326571                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5546194                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.987949483073                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.879494830442E-01  0.000000000000E+00 -7.516311507416E-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">-2326.9530317                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0046645                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2382861                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9812733                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1094476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5491760                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.991333704134                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.913337041258E-01  0.000000000000E+00 -4.139850432239E-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">-2327.0310360                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0171294                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1394128                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0304041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1530010                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5755030                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.958423069256                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.584230691934E-01  0.000000000000E+00 -1.090786816071E-05

    </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">-2327.0309219                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015552                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1397940                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0306671                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1540182                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5755952                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">0.967425670114                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  9.674256700821E-01  0.000000000000E+00 -7.865453316214E-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">-2327.0334820                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0063761                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1373514                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0319132                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1582407                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5762416                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.00689659256                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.006896592544E+00  0.000000000000E+00  6.256555618478E-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">-2327.0330152                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0043227                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1278835                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0326213                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1601540                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5797919                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.03068484747                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.030684847466E+00  0.000000000000E+00 -3.719897797794E-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">-2327.0328171                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018087                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1316165                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0328573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1608927                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5770302                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.03336893034                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.033368930328E+00  0.000000000000E+00  5.139901020357E-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">-2327.0328990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005350                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1321518                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0328868                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1612059                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5767849                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.03630570804                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.036305708039E+00  0.000000000000E+00  3.290109610532E-06

    </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">-2327.0045970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0074260                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5312675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0241525                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1550092                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5661095                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.08625281780                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.086252817785E+00  0.000000000000E+00  5.989046645283E-06

    </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">-2327.0373840                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0031367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2565301                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0320696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1643515                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5653391                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.09637722664                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.096377226633E+00  0.000000000000E+00  3.903825001927E-06

    </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">-2325.7485828                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0438073                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.3700266                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.6223076                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.7661614                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5778228                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.12480058955                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.124800588733E+00  0.000000000000E+00  4.273831777901E-05

    </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">-2327.1193701                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0178828                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.7770701                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9148131                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0527326                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5810538                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.08691066980                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.086910669573E+00  0.000000000000E+00  2.222121751494E-05

    </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">-2326.8899758                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0197409                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.9318854                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9009710                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0483586                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5663347                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.22168690933                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.221686897988E+00  0.000000000000E+00 -1.665004230400E-04

    </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">-2327.0584522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0096023                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0700372                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2326.9925320                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1364314                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5677671                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.19867109086                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.198671087802E+00  0.000000000000E+00 -8.559228039573E-05

    </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">-2327.0426831                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0274382                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1590007                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0315644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1607641                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5670883                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.03688850596                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.036888495176E+00  0.000000000000E+00  1.495141233860E-04

    </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">-2327.0322064                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003348                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1441768                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0319030                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1611188                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5671121                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.03823834126                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.038238337626E+00  0.000000000000E+00  8.692032609758E-05

    </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">-2327.0447994                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0326846                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2647471                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0330539                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1812426                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5590358                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.28815751229                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.288157492801E+00  0.000000000000E+00  2.240832479465E-04

    </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">-2327.0360365                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010410                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1659078                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0347127                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1825522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5590439                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.28657628720                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.286576281600E+00  0.000000000000E+00  1.200292815025E-04

    </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">-2327.0305350                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0059957                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2179290                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0350010                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1806567                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5623725                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.27346744877                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.273467443383E+00  0.000000000000E+00  1.171098332158E-04

    </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">-2327.0333822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0118485                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0766978                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0346995                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1882495                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5463544                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.36449958186                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.364499578457E+00  0.000000000000E+00  9.632013542848E-05

    </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">-2327.0347456                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003560                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0750247                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0347258                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1884391                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5453663                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.36762632244                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.367626321463E+00  0.000000000000E+00  5.179585653359E-05

    </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">-2327.0347575                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005238                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0735655                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0347422                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1887085                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5430968                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.37273263715                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.372732636891E+00  0.000000000000E+00 -2.646385079430E-05

    </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">-2327.0345720                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004156                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0729814                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0346581                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1888966                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5426907                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.37626047582                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.376260475651E+00  0.000000000000E+00 -2.167767869565E-05

    </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">-2327.0339609                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0033041                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0619819                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0342507                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1903084                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5409936                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.40550035457                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.405500354211E+00  0.000000000000E+00 -3.198740276744E-05

    </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">-2327.0329738                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0624076                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0336194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1911113                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5401442                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.42061777599                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.420617775795E+00  0.000000000000E+00 -2.337778371775E-05

    </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">-2327.0333444                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004669                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0626503                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0334826                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1912986                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5405798                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.42394919846                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.423949198280E+00  0.000000000000E+00 -2.233170158306E-05

    </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">-2327.0334538                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000809                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0625385                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0334684                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1913316                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5403921                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.42475587823                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.424755878128E+00  0.000000000000E+00 -1.714272723419E-05

    </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">-2327.0312666                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0052898                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0472631                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0319876                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1941611                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5233607                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.50579700077                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.505796989221E+00  0.000000000000E+00  1.865032963480E-04

    </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">-2327.0304891                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017432                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0431895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0312702                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1948064                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5201352                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.52415086723                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.524150862458E+00  0.000000000000E+00  1.206529402289E-04

    </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">-2327.0314123                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001834                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0429122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0313424                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1948261                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5200532                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.52541224749                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.525412247482E+00  0.000000000000E+00  3.561774732930E-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">-2327.0315124                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001568                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0435476                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0314276                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1948191                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5198893                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.52582312744                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.525823127245E+00  0.000000000000E+00 -2.447252172111E-05

    </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">-2327.0313368                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001346                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0436293                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0313827                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1948501                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5197801                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.52680745664                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.526807456593E+00  0.000000000000E+00 -1.134866977814E-05

    </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">-2327.0310326                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0032666                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1861579                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0318716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1930998                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5194017                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.51623905427                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.516238993245E+00  0.000000000000E+00  4.301807903424E-04

    </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">-2327.0326570                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0978347                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0323979                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1941244                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5191748                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.52007926082                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.520079244211E+00  0.000000000000E+00  2.247166367049E-04

    </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">-2327.0311543                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023417                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0441913                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0320056                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1951949                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5179193                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.55242986649                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.552429866411E+00  0.000000000000E+00 -1.597585475999E-05

    </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">-2327.0319827                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000502                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0440060                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0319944                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1952248                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5178168                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.55305770322                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.553057703208E+00  0.000000000000E+00 -6.765203689696E-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">-2327.0262833                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0057675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0248949                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0288510                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1969243                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5120347                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.62774532894                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.627745326478E+00  0.000000000000E+00 -8.953741791906E-05

    </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">-2327.0287540                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001050                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0250023                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0288031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1969361                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5119264                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.62839946611                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.628399465529E+00  0.000000000000E+00 -4.341406077302E-05

    </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">-2327.0274486                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013254                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0439966                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0281274                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1971120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5107101                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.64604217945                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.646042174366E+00  0.000000000000E+00  1.293196682663E-04

    </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">-2327.0279774                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002450                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0255104                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0280582                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1971614                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5105856                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.64706893294                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.647068931593E+00  0.000000000000E+00  6.658753364874E-05

    </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">-2327.0203373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0051313                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0107721                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238981                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977362                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4988248                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.73159509000                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.731595089845E+00  0.000000000000E+00 -2.335703301171E-05

    </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">-2327.0239385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000490                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0067562                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0239186                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977388                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4988108                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.73156656605                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.731566566028E+00  0.000000000000E+00 -8.528586727508E-06

    </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">-2327.0243698                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003221                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0050599                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0241450                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977512                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4975643                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.73584970482                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.735849704748E+00  0.000000000000E+00  1.552958415374E-05

    </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">-2327.0228914                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005819                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0044195                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235170                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977559                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960837                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74256727734                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.742567277323E+00  0.000000000000E+00  8.160940817348E-06

    </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">-2327.0237127                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001154                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029608                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236151                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977569                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4962922                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74162042112                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.741620421101E+00  0.000000000000E+00  8.941994423139E-06

    </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">-2327.0227849                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005526                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0163644                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0232035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977582                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4952535                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74852843838                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.748528438356E+00  0.000000000000E+00 -8.275080119802E-06

    </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">-2327.0240324                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004472                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0027698                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236211                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960902                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74488113828                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.744881138273E+00  0.000000000000E+00 -4.611847035818E-06

    </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">-2327.0234588                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001587                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026254                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235394                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977773                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957215                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74860426831                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.748604268255E+00  0.000000000000E+00  1.350355694640E-05

    </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">-2327.0235511                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025931                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235453                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4956912                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.74928546097                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.749285460931E+00  0.000000000000E+00  1.153695732192E-05

    </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">-2327.0234984                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000621                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025349                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235217                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977810                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955776                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75072715861                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.750727158613E+00  0.000000000000E+00  2.195563036267E-06

    </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">-2327.0236997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001690                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023734                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236101                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977878                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955890                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75289283156                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.752892831543E+00  0.000000000000E+00  7.463148822495E-06

    </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">-2327.0236276                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000126                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023619                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236188                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977882                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955944                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75302589402                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.753025894003E+00  0.000000000000E+00  7.897400129409E-06

    </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">-2327.0238506                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002360                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021524                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237338                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977959                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955992                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75581914084                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.755819140818E+00  0.000000000000E+00  7.675744601698E-06

    </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">-2327.0237502                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000277                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021272                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237420                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977968                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955933                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75620432343                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.756204323405E+00  0.000000000000E+00  8.582369115828E-06

    </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">-2327.0238136                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000678                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020650                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237777                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977988                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4956221                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75695798041                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.756957980387E+00  0.000000000000E+00  9.344646761278E-06

    </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">-2327.0237754                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000035                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020613                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237765                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977989                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4956234                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75702690500                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.757026904990E+00  0.000000000000E+00  6.726389774059E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="111">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234694                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001728                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019434                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236224                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978025                                                                                       
     </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">1.76098773124                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.760987731241E+00  0.000000000000E+00 -5.510831808664E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="112">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236203                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000036                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019397                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236213                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978026                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4950710                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76104921349                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.761049213490E+00  0.000000000000E+00  1.852168558969E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="113">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236586                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000966                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020383                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236398                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1977999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951067                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75910496616                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.759104966147E+00  0.000000000000E+00  6.404796000226E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="114">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236359                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020339                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236379                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978000                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951104                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75917623744                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.759176237429E+00  0.000000000000E+00  5.364761245019E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="115">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235876                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000871                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019581                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236126                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978024                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4953823                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76071279612                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.760712795896E+00  0.000000000000E+00  2.796365116353E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="116">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236121                                                                                       
     </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">0.0019543                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236124                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978025                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4953858                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76077056124                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.760770561164E+00  0.000000000000E+00  1.587451552254E-05

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="117">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0238544                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001221                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019620                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237332                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978022                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960556                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75914771931                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.759147719303E+00  0.000000000000E+00 -6.156838395555E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="118">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237305                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000043                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019580                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0237318                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978023                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960561                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.75921597852                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.759215978515E+00  0.000000000000E+00 -1.085230431741E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="119">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001114                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018887                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236264                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978044                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957029                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76162926857                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.761629268569E+00  0.000000000000E+00  3.087482525643E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="120">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236293                                                                                       
     </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">0.0018861                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236279                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978045                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957058                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76167470854                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.761674708536E+00  0.000000000000E+00  3.505014907645E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="121">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234930                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001331                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017633                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235601                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978075                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955894                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.76462190328                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.764621903278E+00  0.000000000000E+00 -1.642963308512E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="122">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236630                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005613                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012585                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236060                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955556                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77344063166                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.773440631658E+00  0.000000000000E+00  1.477220029855E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="123">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236020                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000167                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012743                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236040                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978186                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955587                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77317166519                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.773171665194E+00  0.000000000000E+00  1.402835753339E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="124">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236096                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000254                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012500                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0236068                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978190                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955501                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77358769918                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.773587699181E+00  0.000000000000E+00  1.602757155439E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="125">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235465                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000502                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235766                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978198                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955158                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77472714079                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.774727140790E+00  0.000000000000E+00  1.724663050595E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="126">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234739                                                                                       
     </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">0.0010972                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978212                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4954538                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77716047359                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.777160473588E+00  0.000000000000E+00  3.285648178419E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="127">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235170                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010766                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235210                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4954343                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.77758043248                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.777580432477E+00  0.000000000000E+00  3.439060927590E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="128">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233353                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002912                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013878                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234266                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978243                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4952260                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78362509432                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783625094317E+00  0.000000000000E+00 -2.098639068748E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="129">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000475                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014459                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234132                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951987                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78456133845                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.784561338454E+00  0.000000000000E+00 -7.533963497508E-08

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="130">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234002                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000068                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014442                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234067                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951953                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78455275415                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.784552754154E+00  0.000000000000E+00  9.029774457048E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="131">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0233969                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000432                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014994                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234018                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978249                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4952051                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78530967901                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.785309679009E+00  0.000000000000E+00  1.542970625934E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="132">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000711                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013772                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234351                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978245                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4952100                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78383198843                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783831988431E+00  0.000000000000E+00  1.284544481450E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="133">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234034                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000397                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014490                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234192                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951876                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78467044606                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.784670446057E+00  0.000000000000E+00  1.876395881339E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="134">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000028                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014447                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978248                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4951944                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78467490009                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.784674900085E+00  0.000000000000E+00  2.112145855548E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="135">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234802                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000561                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012542                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234508                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978253                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955728                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78492172799                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.784921727984E+00  0.000000000000E+00 -2.858057587929E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="136">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234564                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000043                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012545                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234536                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978254                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4955782                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78492301815                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.784923018150E+00  0.000000000000E+00 -3.421073397902E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="137">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234010                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000285                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013382                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234273                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978254                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4954896                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78568257330                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.785682573291E+00  0.000000000000E+00 -4.003612536607E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="138">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234330                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000044                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013381                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234302                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978254                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4954954                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78568212584                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.785682125840E+00  0.000000000000E+00 -9.106887119970E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="139">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235784                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001087                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010955                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235040                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978249                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957146                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78303547174                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783035471742E+00  0.000000000000E+00  3.436839302040E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="140">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235083                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010937                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235062                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957191                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78304385423                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783043854231E+00  0.000000000000E+00  2.800779375534E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="141">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235048                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000040                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010890                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235055                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957372                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78308336664                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783083366638E+00  0.000000000000E+00  3.035201242341E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="142">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010874                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235077                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957416                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78309148717                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783091487167E+00  0.000000000000E+00  2.597985828245E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="143">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235050                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000100                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010817                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235063                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978251                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957687                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78324041012                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783240410124E+00  0.000000000000E+00  7.488339317518E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="144">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235112                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000036                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010815                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235087                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978251                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957731                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78324683006                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783246830060E+00  0.000000000000E+00  1.463189240880E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="145">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235193                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000113                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010576                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235140                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4957702                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78301246962                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.783012469621E+00  0.000000000000E+00 -6.132120411451E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="146">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234501                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002085                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012488                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234813                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978264                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958294                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78685031880                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.786850318800E+00  0.000000000000E+00  3.595004489654E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="147">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235496                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000485                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011802                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235154                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959664                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78736342797                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.787363427969E+00  0.000000000000E+00 -1.134945097903E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="148">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234799                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000546                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012460                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234976                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978270                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959382                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78843063192                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788430631918E+00  0.000000000000E+00  1.442437927324E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="149">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234786                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000162                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012765                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234881                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978270                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959267                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78842437091                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788424370907E+00  0.000000000000E+00  6.711078146537E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="150">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234806                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000585                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012357                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234843                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978267                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959266                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78744806437                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.787448064366E+00  0.000000000000E+00  1.991494283260E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="151">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234702                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000337                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234772                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958037                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78818295036                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788182950359E+00  0.000000000000E+00  1.376036404821E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="152">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234744                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000371                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013471                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234758                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978270                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958475                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78878374652                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788783746524E+00  0.000000000000E+00  5.221383663212E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="153">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234803                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000432                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013357                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234780                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978272                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959075                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78949821221                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.789498212208E+00  0.000000000000E+00  1.246234509367E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="154">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235429                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001125                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011957                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235102                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959417                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78726020393                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.787260203935E+00  0.000000000000E+00  5.479912204009E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="155">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234784                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000433                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012544                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234943                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959196                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78813059645                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788130596446E+00  0.000000000000E+00  6.649404973302E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="156">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000819                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011646                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235163                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978266                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958835                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78657519179                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.786575191793E+00  0.000000000000E+00  1.327018789965E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="157">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234583                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000572                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012615                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234872                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959102                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78778978933                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.787789789330E+00  0.000000000000E+00  1.104577998845E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="158">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234915                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000030                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012586                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234894                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959128                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78778991446                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.787789914456E+00  0.000000000000E+00  1.438114322738E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="159">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234519                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000239                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013076                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234706                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958631                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78830657968                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788306579682E+00  0.000000000000E+00 -3.645899262494E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="160">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234757                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000038                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013063                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234732                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958660                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78830351469                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788303514687E+00  0.000000000000E+00  7.021926204942E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="161">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234828                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012801                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234780                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958881                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78813573348                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788135733483E+00  0.000000000000E+00 -4.913536422180E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="162">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234828                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000036                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012785                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234804                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958908                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78813365807                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788133658073E+00  0.000000000000E+00  6.387752851111E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="163">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234695                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000051                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012964                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234750                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958496                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78811818638                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788118186384E+00  0.000000000000E+00 -9.007122194760E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="164">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234797                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000035                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012945                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234774                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958525                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78811621731                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788116217309E+00  0.000000000000E+00  4.474027690549E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="165">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234672                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000120                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013002                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234723                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958775                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78833948060                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788339480595E+00  0.000000000000E+00 -7.836860671517E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="166">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234773                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000037                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012988                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234748                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4958804                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78833660786                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788336607856E+00  0.000000000000E+00  4.918742000370E-07

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="167">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235022                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000143                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012210                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959486                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78813103264                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788131032637E+00  0.000000000000E+00 -3.985755784086E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="168">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234935                                                                                       
     </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">0.0012208                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234910                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959510                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78812809497                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788128094973E+00  0.000000000000E+00 -1.102970406563E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="169">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234536                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000327                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012597                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234723                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978270                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959006                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78889423948                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.788894239473E+00  0.000000000000E+00 -4.585713455185E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="170">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235259                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000761                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011203                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0234990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4959844                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78741558751                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.787415587508E+00  0.000000000000E+00 -3.726146447391E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="171">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235115                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000331                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010453                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235052                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978266                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960207                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78683303714                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.786833037140E+00  0.000000000000E+00 -3.853508140139E-06

    </array>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="172">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235381                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000673                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009315                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.0235216                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.1978262                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4960707                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">1.78551659096                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:svec">
    <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.785516590961E+00  0.000000000000E+00 -2.203560731218E-06

    </array>
   </property>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.023522                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.197826                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-138.223597                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.496071                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.023522                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:stot">
     <scalar dataType="xsd:double" units="siestaUnits:spin">1.78551659096                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:svec">
     <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.785516590961E+00  0.000000000000E+00 -2.203560731218E-06

     </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">
 -9.134469519844E-14  3.105719636747E-12 -7.813523104087E-02
 -3.710878239246E-14  1.096136342413E-12 -2.804720563100E-05
 -6.993578226130E-13  1.826893903969E-13  7.816271693987E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -8.278113002039E-13  4.384545369557E-12 -5.613066266692E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.781627169399E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.368397813902E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.781627169399E-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">
  3.059174442997E-04 -7.023904961022E-17 -3.813760896805E-16
 -3.072958420447E-17  3.059174445266E-04 -3.091249839616E-17
 -4.078986474760E-17 -1.042610892652E-16 -5.677740219186E-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">-3.49607                                                                                            
    </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">
 -8.032527359984E+00 -7.668021170038E+00 -7.373956910410E+00 -7.373956910330E+00
 -7.023378755714E+00 -7.023378755578E+00 -6.277967574048E+00 -6.277552330330E+00
 -6.242174965821E+00 -6.241726192459E+00 -5.982967359988E+00 -5.851876143309E+00
 -5.439249408685E+00 -5.439249408333E+00 -5.200452121075E+00 -5.200452120732E+00
 -5.087707772199E+00 -4.926884048980E+00 -4.926389722980E+00 -4.828189858562E+00
 -4.290628253864E+00 -4.265751542198E+00 -3.685821895624E+00 -3.684499854819E+00
 -3.283726783344E+00 -3.282005935630E+00 -3.078950433171E+00 -3.078950432971E+00
 -3.020558055531E+00 -3.019127802120E+00 -2.905620508139E+00 -2.731076097002E+00
 -2.731076096680E+00 -2.465231346349E+00 -1.318039589327E+00 -1.211752495038E+00
 -9.943424365562E-01 -9.943424243973E-01 -8.905206139615E-01 -8.905206019049E-01
  1.253375722276E+00  1.253375723550E+00  1.388971907935E+00  1.388971909264E+00
  1.648665859062E+00  1.715537480898E+00  4.920675539126E+00  4.920675599289E+00
  5.082332255250E+00  5.082332315218E+00  7.086051891660E+00  7.156230659101E+00
  8.080871068532E+00  8.100026978597E+00  1.146298781741E+01  1.154833931243E+01
  1.807701701359E+01  1.847864905531E+01  2.680958420967E+01  2.680958421005E+01
  2.696340502234E+01  2.696444082451E+01  2.708672551029E+01  2.708672551070E+01
  2.721542247715E+01  2.733912154076E+01  2.736364348088E+01  2.736460286721E+01
  2.870008508411E+01  2.909487591738E+01  2.965524106917E+01  2.965612683524E+01
  2.968179372184E+01  2.968281019379E+01  3.254692194406E+01  3.254692195164E+01
  3.261443307535E+01  3.261443308299E+01  3.290180345052E+01  3.290258852971E+01
  3.333306160952E+01  3.333366577530E+01  3.554380296741E+01  3.566463388312E+01
  3.729130744634E+01  3.766314603652E+01  4.256176667358E+01  4.256176667448E+01
  4.284084818872E+01  4.284084818961E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-138.223597                                                                                         
    </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">2356.551004                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1464.262772                                                                                        
    </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">-28.365650                                                                                          
    </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">2.906149                                                                                            
    </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">-1147.837142                                                                                        
    </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">-2327.023538                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.023522                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2327.197826                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-138.2235973                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2356.5510036                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1407.4905903                                                                                        
    </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">-1147.8371418                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4749.5301225                                                                                       
    </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">-2327.0235216                                                                                       
    </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">
 -9.134469519844E-14  3.105719636747E-12 -7.813523104087E-02
 -3.710878239246E-14  1.096136342413E-12 -2.804720563100E-05
 -6.993578226130E-13  1.826893903969E-13  7.816271693987E-02

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -8.278113002039E-13  4.384545369557E-12 -5.613066266692E-07

    </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">
  4.162251563653E-03 -9.556584611867E-16 -5.188926800975E-15
 -4.181005767692E-16  4.162251566740E-03 -4.205892706785E-16
 -5.549787417829E-16 -1.418555528324E-15 -7.725019787420E-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">-4.03325685671                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-3.65609212952                                                                                      
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">1.78551659096                                                                                       
   </scalar>
  </property>
  <property dictRef="siesta:svec">
   <array units="siestaUnits:spin" size="3" dataType="xsd:double">
  1.785516590961E+00  0.000000000000E+00 -2.203560731218E-06

   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-00-42" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
