<?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="2023-01-19T14-15-44" />
  <metadata name="siesta:run_UUID"
   content="326e91d0-980c-11ed-5666-a70c6fbfd8ae" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        12" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  2.711758069606E+00  2.711758069606E+00  2.711758069606E+00

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

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

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">bcc Fe ferro GGA
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">fe
   </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">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.100000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.InitSpinAF" dictRef="siesta:inspn">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.183744971123E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Single-Point
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList title="k-points" dictRef="siesta:kpoints">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1099
   </scalar>
  </property>
  <kpoint coords=" -0.53469587  0.00000000 -0.53469587" weight="  0.00091033" />
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  <kpoint coords="  1.06939174  0.00000000  0.00000000" weight="  0.00091033" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">16.1557039076                                                                                       
   </scalar>
  </property>
 </propertyList>
 <property dictRef="siesta:kscell">
 <!--In matrix, row (first) index is fastest-->
  <matrix units="siestaUnits:Ang" columns="3" rows="3" dataType="xsd:integer">
           0          13           0
           0           0          13
          13           0           0

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

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.435000000000E+00  1.435000000000E+00  1.435000000000E+00

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

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

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

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">150.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">171.793937037                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-68.017234                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">711.951407                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">22.613244                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">761.487061                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-466.657466                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Eldau">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.120672                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.066791                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Enegf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-389.801917                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emeta">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emm">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.425172                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.123021                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.125646                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.4251723                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.9319849                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6564755                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1230207                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1256465                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.2099653                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.77631448403                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1994897                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0088056                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.3101919                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1621787                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.1647044                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.2983708                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.73634590983                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2434822                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0170895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4606828                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2108481                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2128188                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.5968186                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.67241271418                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2317790                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0113834                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2968772                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2215167                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2237970                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.7454490                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.62407142542                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2498755                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0231279                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2425746                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2332114                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2361138                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8490602                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.48567374145                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2505895                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0260787                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1464164                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2397907                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2422685                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9337837                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.35141094152                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2380456                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0100544                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0622991                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2386377                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2413938                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9039565                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.40416160455                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2391731                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010950                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0656578                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2389013                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2416188                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9040779                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.39787030732                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2390225                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005080                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0621957                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2389613                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2416843                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9030979                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.39994633716                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2437612                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0072120                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0507586                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2410449                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2435162                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8886745                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.37079074407                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2411508                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003029                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0470801                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2410972                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2435705                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8884555                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.36956472877                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2415296                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015292                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0254947                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2412959                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2438038                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8891067                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.36243680787                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2413804                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006346                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0224909                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2413371                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2438509                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8914435                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.35903486735                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2415107                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013355                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0214470                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2414183                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2439518                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8939096                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.35172278955                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2418549                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0029516                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0169959                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2415965                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2441710                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8932648                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.33548829760                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2416449                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004527                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0156778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2416196                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2441982                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8932225                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.33321052462                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2421384                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0047815                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020157                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417613                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443445                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8930609                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.31019869904                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="18">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417635                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000921                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018781                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417624                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443449                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8929736                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30968713122                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="19">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417689                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003567                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016522                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417649                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443454                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927999                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30786400117                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="20">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417676                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002620                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013623                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417659                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443448                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927554                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30663759094                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="21">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417664                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000660                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013049                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417661                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443445                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8927543                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30636929066                                                                                       
    </scalar>
   </property>
  </module>
  <module dictRef="SCF" role="step" serial="22">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417668                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003279                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009146                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417659                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2443456                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.8928136                                                                                          
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stot">
    <scalar dataType="xsd:double" units="siestaUnits:spin">2.30815085171                                                                                       
    </scalar>
   </property>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241766                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.244346                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-64.863871                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.892814                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241766                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:stot">
     <scalar dataType="xsd:double" units="siestaUnits:spin">2.30815085171                                                                                       
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="1" rows="3" dataType="xsd:double">
  1.141808689980E-12  4.567234759922E-13 -1.130390603081E-12

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.141808689980E-12  4.567234759922E-13 -1.130390603081E-12

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.114180868998E-11                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.964383453054E-12                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.114180868998E-11                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -5.203257324834E-04 -2.381369450406E-04 -2.381369361952E-04
 -2.381369450340E-04 -5.203258529405E-04  2.381369361138E-04
 -2.381369446471E-04  2.381369445724E-04 -5.203220301347E-04

    </matrix>
   </property>
   <propertyList title="Mulliken Population Analysis" dictRef="siesta:mulliken">
    <propertyList title="SpinUp">
     <propertyList title="Fe">
      <property title="Orbital list" dictRef="siesta:mull_orb_list">
       <array delimiter=" " size="15" dataType="xsd:string">4s       4s      
        3dxy     3dyz     3dz2     3dxz     3dx2-y2  3dxy     3dyz     3dz2    
        3dxz     3dx2-y2  4Ppy     4Ppz     4Ppx    
       </array>
      </property>
      <propertyList title="atom        1">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.15407542586                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="15" dataType="xsd:double">
 -1.510801622910E-01  4.459127669722E-01  9.041437720850E-01  9.041437614223E-01
  9.677478473611E-01  9.041437631473E-01  9.677475188929E-01 -2.863614699422E-02
 -2.863614528991E-02 -2.197500801295E-02 -2.863614639153E-02 -2.197473110510E-02
  1.137247833838E-01  1.137247692307E-01  1.137247834445E-01

        </array>
       </property>
      </propertyList>
     </propertyList>
     <property title="Total Charge" dictRef="siesta:mull_total_charge">
      <scalar dataType="xsd:double" units="siestaUnits:e">5.15407542586                                                                                       
      </scalar>
     </property>
    </propertyList>
    <propertyList title="SpinDown">
     <propertyList title="Fe">
      <property title="Orbital list" dictRef="siesta:mull_orb_list">
       <array delimiter=" " size="15" dataType="xsd:string">4s       4s      
        3dxy     3dyz     3dz2     3dxz     3dx2-y2  3dxy     3dyz     3dz2    
        3dxz     3dx2-y2  4Ppy     4Ppz     4Ppx    
       </array>
      </property>
      <propertyList title="atom        1">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">2.84592457414                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="15" dataType="xsd:double">
 -2.434138050658E-01  5.440197978360E-01  5.395423258426E-01  5.395423462505E-01
  3.428434902708E-01  5.395423479859E-01  3.428432652664E-01 -4.970636946785E-02
 -4.970636995903E-02 -4.228279410291E-02 -4.970637084205E-02 -4.228272579825E-02
  1.582298188524E-01  1.582297984307E-01  1.582298186453E-01

        </array>
       </property>
      </propertyList>
     </propertyList>
     <property title="Total Charge" dictRef="siesta:mull_total_charge">
      <scalar dataType="xsd:double" units="siestaUnits:e">2.84592457414                                                                                       
      </scalar>
     </property>
    </propertyList>
   </propertyList>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Fe" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  1.435000000000E+00  1.435000000000E+00  1.435000000000E+00

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

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

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-5.89281                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1099
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <property dictRef="siesta:spin">
     <scalar>up
     </scalar>
    </property>
    <kpoint coords=" -0.53469587  0.00000000 -0.53469587" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.080261181936E+01 -9.237482529095E+00 -7.000857175509E+00 -6.865362371088E+00
 -5.645615505898E+00 -5.527120859287E+00  1.731712573558E+00  1.888518329858E+01
  2.238100312346E+01  2.286598046966E+01  3.142472020508E+01  4.620499569460E+01
  5.045779087358E+01  6.732913157579E+01  8.466032914008E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.08911598 -0.44557989" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070299560693E+01 -9.175126661709E+00 -7.363223940198E+00 -6.982057410404E+00
 -6.456589347254E+00 -4.994243595648E+00  3.012606085087E+00  1.623200874074E+01
  2.000562950754E+01  2.812333210306E+01  3.365252554277E+01  4.554973284035E+01
  5.013554111909E+01  6.444135990650E+01  8.021158622729E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.17823196 -0.35646391" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.041021452608E+01 -9.103634229210E+00 -8.238856507739E+00 -7.084686564397E+00
 -6.661767631000E+00 -4.600979614449E+00  5.089630234954E+00  1.199284494876E+01
  1.932015959302E+01  3.276023995131E+01  3.772996924241E+01  4.368147537537E+01
  5.016400292785E+01  5.933272366005E+01  7.967707051318E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.26734793 -0.26734793" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.016901399715E+01 -9.153962454465E+00 -8.613161030298E+00 -7.149439355802E+00
 -6.701063222698E+00 -4.470626598206E+00  7.200027802867E+00  9.138717272746E+00
  1.909303161143E+01  3.556432870234E+01  3.837825504345E+01  4.383213921082E+01
  5.020869863655E+01  5.600133665748E+01  7.928930748682E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.35646391 -0.17823196" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.040997547157E+01 -9.102796755349E+00 -8.239251053744E+00 -7.085892948886E+00
 -6.661557588592E+00 -4.601122345264E+00  5.087670572344E+00  1.199460990691E+01
  1.932031256139E+01  3.275408423101E+01  3.772990697897E+01  4.368128006205E+01
  5.016673648798E+01  5.934291942290E+01  7.967534718175E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.44557989 -0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070270091031E+01 -9.173957627685E+00 -7.363481889413E+00 -6.983514847255E+00
 -6.456937402236E+00 -4.994544204001E+00  3.010541102004E+00  1.623370990006E+01
  2.000525867756E+01  2.811667803136E+01  3.365236848057E+01  4.555023936585E+01
  5.013725438370E+01  6.445763619883E+01  8.021049611221E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.53469587  0.00000000" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.080230370461E+01 -9.236227158098E+00 -7.002225882494E+00 -6.865333429468E+00
 -5.648425235420E+00 -5.525733902088E+00  1.729555140390E+00  1.888834603309E+01
  2.238098132310E+01  2.285773380477E+01  3.142490140876E+01  4.620545380677E+01
  5.045814238882E+01  6.734582849203E+01  8.466385686189E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.62381185  0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.067896999529E+01 -9.226619962022E+00 -7.147060500494E+00 -7.001956261060E+00
 -6.153640946824E+00 -4.246173913511E+00  1.321520884278E+00  1.577576394652E+01
  1.949417686637E+01  2.748431193224E+01  3.318415948149E+01  4.561413841444E+01
  5.085394252036E+01  6.734835188640E+01  9.601568280867E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.71292783  0.17823196" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.035089132736E+01 -9.171761381896E+00 -7.859650043129E+00 -7.018575537950E+00
 -6.443845824845E+00 -3.187075085995E+00  1.996391438013E+00  1.107636085680E+01
  1.837311960164E+01  3.178615297315E+01  3.742870716574E+01  4.405646744387E+01
  5.080437229105E+01  6.454659608290E+01  9.667703604199E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.80204380  0.26734793" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -9.912493561910E+00 -9.189211827227E+00 -8.490781161395E+00 -7.012507673880E+00
 -6.608457562586E+00 -2.719007413113E+00  3.857516099791E+00  7.263165954305E+00
  1.782404899308E+01  3.559702170642E+01  3.972286680399E+01  4.322223026183E+01
  5.176117058797E+01  5.951827081505E+01  9.129811489371E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.89115978  0.35646391" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -9.912699968478E+00 -9.189611919570E+00 -8.490457388695E+00 -7.011977437422E+00
 -6.608516857674E+00 -2.719118918387E+00  3.860030601611E+00  7.260822330899E+00
  1.782400130734E+01  3.560082473707E+01  3.972107028753E+01  4.322413276776E+01
  5.176221725436E+01  5.950918965552E+01  9.129958792557E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  0.98027576  0.44557989" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.035121096493E+01 -9.172746194814E+00 -7.859098909784E+00 -7.017457310023E+00
 -6.443690581878E+00 -3.187188143736E+00  1.999114589045E+00  1.107415268701E+01
  1.837302021765E+01  3.179204424887E+01  3.743021561124E+01  4.405621486079E+01
  5.080290889109E+01  6.453088092815E+01  9.667861094617E+01

     </array>
    </property>
    <kpoint coords=" -0.53469587  1.06939174  0.53469587" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.067928921470E+01 -9.227827737504E+00 -7.146754002149E+00 -7.000634350328E+00
 -6.153023157968E+00 -4.245893058492E+00  1.323913462888E+00  1.577411735651E+01
  1.949448651841E+01  2.749081847682E+01  3.318421926275E+01  4.561373297733E+01
  5.085284767293E+01  6.733155177080E+01  9.601297181924E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989 -0.08911598 -0.53469587" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.070299563400E+01 -9.175126655309E+00 -7.363223320192E+00 -6.982058005160E+00
 -6.456589348341E+00 -4.994243610236E+00  3.012606087252E+00  1.623200870980E+01
  2.000562951711E+01  2.812333192632E+01  3.365252549006E+01  4.554973278221E+01
  5.013554142529E+01  6.444136042539E+01  8.021158619850E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.00000000 -0.44557989" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091164540156E+01 -9.128309514789E+00 -7.257713247376E+00 -6.895312466389E+00
 -6.791118636252E+00 -5.989014562809E+00  4.555120327574E+00  1.966524351341E+01
  2.349370091434E+01  2.410704742601E+01  3.252395018353E+01  4.643983166159E+01
  4.863693449076E+01  6.168667014066E+01  6.290547635443E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.08911598 -0.35646391" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.096390423357E+01 -9.025880754200E+00 -8.049237267142E+00 -7.080341485922E+00
 -6.818051528066E+00 -5.925777443010E+00  6.711442181972E+00  1.754998254496E+01
  2.151688836319E+01  2.998350231599E+01  3.482699339333E+01  4.515766290264E+01
  4.859510151650E+01  5.501835490968E+01  6.110251221863E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.17823196 -0.26734793" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091721835728E+01 -8.953710242069E+00 -8.630246544713E+00 -7.234319793637E+00
 -6.796054098588E+00 -5.782812888713E+00  9.378454725601E+00  1.376126641414E+01
  2.122741787763E+01  3.418492719296E+01  3.759514584054E+01  4.365507398828E+01
  4.911282654796E+01  5.196788389388E+01  6.063956238415E+01

     </array>
    </property>
    <kpoint coords=" -0.44557989  0.26734793 -0.17823196" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -1.091712511012E+01 -8.953049588747E+00 -8.630514360537E+00 -7.234926792025E+00
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    <kpoint coords="  1.06939174 -0.08911598 -0.08911598" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -8.408716357985E+00 -8.408486144459E+00 -4.044082620149E+00 -3.520824017692E+00
 -3.508730531060E+00  4.892860984028E+00  4.896571307993E+00  5.097260728483E+00
  1.794058965633E+01  1.794164661599E+01  1.921894854558E+01  4.839016671396E+01
  5.401405057812E+01  5.919513194658E+01  5.920935610500E+01

     </array>
    </property>
    <kpoint coords="  1.06939174  0.00000000  0.00000000" weight="  0.00091033" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="15" dataType="xsd:double">
 -8.512449921953E+00 -8.479002511925E+00 -3.536821041803E+00 -3.526676032879E+00
 -3.440207810508E+00  4.483612914691E+00  5.852513190226E+00  5.856565920970E+00
  1.570717629571E+01  1.592292868134E+01  1.827780707545E+01  4.791619659810E+01
  5.805559462146E+01  5.877686992015E+01  5.878754814325E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-64.863871                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">711.951407                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">22.613244                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">770.611265                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-473.839573                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.788852                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.020406                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-390.484553                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emeta">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emm">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241767                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-782.241766                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-782.244346                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-64.8638705                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">770.6112649                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">86.2317209                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-390.4845531                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-819.1466707                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-429.4535279                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-782.2417659                                                                                        
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
 -7.079447851022E-03 -3.240043646834E-03 -3.240043526485E-03
 -3.240043646744E-03 -7.079449489938E-03  3.240043525377E-03
 -3.240043641479E-03  3.240043640464E-03 -7.079397477607E-03

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">11.8199515000                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">11.3426225025                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">11.3426225025                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stot">
   <scalar dataType="xsd:double" units="siestaUnits:spin">2.30815085171                                                                                       
   </scalar>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-19-44" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
