<?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="2023-01-19T14-14-35" />
  <metadata name="siesta:run_UUID"
   content="09474a90-980c-11ed-770a-6446cdef92a4" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    3.11831100                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    3.11831100                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    6.23662200                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    6.23662200                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    1.55915550                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    1.55915550                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    4.67746650                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    4.67746650                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    7.79577750                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    7.79577750                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    0.01027940                               "
     y3="    0.00664970                               "
     z3="    5.52302280                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    0.01060850                               "
     y3="    3.11373910                               "
     z3="    5.52300540                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    3.11458540                               "
     y3="    0.00550670                               "
     z3="    5.55345380                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    3.11432280                               "
     y3="    3.11491680                               "
     z3="    5.55344830                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    6.21927560                               "
     y3="    0.00802080                               "
     z3="    5.52490330                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    6.21927070                               "
     y3="    3.11221930                               "
     z3="    5.52519910                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    1.53746550                               "
     y3="    1.56090880                               "
     z3="    7.79610790                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.53912180                               "
     y3="    4.67933110                               "
     z3="    7.75737400                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    4.67580380                               "
     y3="    1.56044320                               "
     z3="    7.80269800                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.69155670                               "
     y3="    4.67867200                               "
     z3="    7.75674950                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    7.79257630                               "
     y3="    1.56066510                               "
     z3="    7.68854410                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    7.79713220                               "
     y3="    4.67880950                               "
     z3="    7.65962760                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="   -0.33280770                               "
     y3="   -0.01336080                               "
     z3="    9.92270830                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="   -0.33242730                               "
     y3="    3.13658110                               "
     z3="    9.92293350                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    3.08498250                               "
     y3="   -0.05468280                               "
     z3="    9.99183650                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    3.08472280                               "
     y3="    3.17626970                               "
     z3="    9.99165200                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    6.58190510                               "
     y3="   -0.01079790                               "
     z3="    9.90436510                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    6.58215340                               "
     y3="    3.13279030                               "
     z3="    9.90477480                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    1.32297380                               "
     y3="   -0.31629120                               "
     z3="   11.58010590                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.92684820                               "
     y3="   -0.33978750                               "
     z3="   11.55125900                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    1.32312360                               "
     y3="    3.44028980                               "
     z3="   11.58008110                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    4.92654070                               "
     y3="    3.45989040                               "
     z3="   11.55135850                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    1.68230240                               "
     y3="    1.56163700                               "
     z3="   13.12703150                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    3.93025970                               "
     y3="    1.56016040                               "
     z3="   12.52144840                               " />
    <atom elementType="C" id="a37" ref="siesta:e002"
     x3="    0.00000000                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a38" ref="siesta:e002"
     x3="    0.00000000                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a39" ref="siesta:e002"
     x3="    3.11831100                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a40" ref="siesta:e002"
     x3="    3.11831100                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a41" ref="siesta:e002"
     x3="    6.23662200                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a42" ref="siesta:e002"
     x3="    6.23662200                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a43" ref="siesta:e002"
     x3="    1.55915550                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a44" ref="siesta:e002"
     x3="    1.55915550                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a45" ref="siesta:e002"
     x3="    4.67746650                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a46" ref="siesta:e002"
     x3="    4.67746650                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a47" ref="siesta:e002"
     x3="    7.79577750                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a48" ref="siesta:e002"
     x3="    7.79577750                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a49" ref="siesta:e002"
     x3="    0.00531870                               "
     y3="    1.55987010                               "
     z3="    4.41991710                               " />
    <atom elementType="C" id="a50" ref="siesta:e002"
     x3="    0.00620000                               "
     y3="    4.67832990                               "
     z3="    4.42719290                               " />
    <atom elementType="C" id="a51" ref="siesta:e002"
     x3="    3.11734330                               "
     y3="    1.55994490                               "
     z3="    4.43660560                               " />
    <atom elementType="C" id="a52" ref="siesta:e002"
     x3="    3.11751020                               "
     y3="    4.67818500                               "
     z3="    4.44245880                               " />
    <atom elementType="C" id="a53" ref="siesta:e002"
     x3="    6.22983140                               "
     y3="    1.55995350                               "
     z3="    4.42029700                               " />
    <atom elementType="C" id="a54" ref="siesta:e002"
     x3="    6.22768100                               "
     y3="    4.67819940                               "
     z3="    4.42927320                               " />
    <atom elementType="C" id="a55" ref="siesta:e002"
     x3="    1.54987200                               "
     y3="    0.01038930                               "
     z3="    6.66089170                               " />
    <atom elementType="C" id="a56" ref="siesta:e002"
     x3="    1.54989930                               "
     y3="    3.11111970                               "
     z3="    6.66082310                               " />
    <atom elementType="C" id="a57" ref="siesta:e002"
     x3="    4.67705400                               "
     y3="    0.01173830                               "
     z3="    6.66325450                               " />
    <atom elementType="C" id="a58" ref="siesta:e002"
     x3="    4.67674840                               "
     y3="    3.10875430                               "
     z3="    6.66327630                               " />
    <atom elementType="C" id="a59" ref="siesta:e002"
     x3="    7.79169160                               "
     y3="    0.00862610                               "
     z3="    6.59215330                               " />
    <atom elementType="C" id="a60" ref="siesta:e002"
     x3="    7.79170900                               "
     y3="    3.11240310                               "
     z3="    6.59204890                               " />
    <atom elementType="C" id="a61" ref="siesta:e002"
     x3="   -0.04591870                               "
     y3="    1.56135990                               "
     z3="    8.85207770                               " />
    <atom elementType="C" id="a62" ref="siesta:e002"
     x3="   -0.04873180                               "
     y3="    4.67963390                               "
     z3="    8.80706140                               " />
    <atom elementType="C" id="a63" ref="siesta:e002"
     x3="    3.09699940                               "
     y3="    1.56106940                               "
     z3="    8.93969330                               " />
    <atom elementType="C" id="a64" ref="siesta:e002"
     x3="    3.12217110                               "
     y3="    4.67917250                               "
     z3="    8.81700870                               " />
    <atom elementType="C" id="a65" ref="siesta:e002"
     x3="    6.26457750                               "
     y3="    1.56075320                               "
     z3="    8.84988940                               " />
    <atom elementType="C" id="a66" ref="siesta:e002"
     x3="    6.27978670                               "
     y3="    4.67918460                               "
     z3="    8.80346650                               " />
    <atom elementType="H" id="a67" ref="siesta:e003"
     x3="    0.79289900                               "
     y3="    1.55919600                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a68" ref="siesta:e003"
     x3="   -0.90452600                               "
     y3="    1.55914300                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a69" ref="siesta:e003"
     x3="    0.87543500                               "
     y3="    4.67746100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a70" ref="siesta:e003"
     x3="   -0.82520000                               "
     y3="    4.67745700                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a71" ref="siesta:e003"
     x3="    3.91123500                               "
     y3="    1.55915500                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a72" ref="siesta:e003"
     x3="    2.21388900                               "
     y3="    1.55909500                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a73" ref="siesta:e003"
     x3="    3.99394100                               "
     y3="    4.67746400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a74" ref="siesta:e003"
     x3="    2.29330300                               "
     y3="    4.67744400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a75" ref="siesta:e003"
     x3="    7.02960600                               "
     y3="    1.55915400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a76" ref="siesta:e003"
     x3="    5.33218600                               "
     y3="    1.55915100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a77" ref="siesta:e003"
     x3="    7.11239100                               "
     y3="    4.67746100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a78" ref="siesta:e003"
     x3="    5.41177000                               "
     y3="    4.67745900                               "
     z3="   -0.70000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  1.767826832988E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  1.178551221992E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  5.000217318591E+01

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>slab
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">H-SiC surface
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">sic-slab
   </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">3
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">150.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">-1.00000000000                                                                                      
   </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">
   0.100000000000E-01                                                                                  
   </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.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">0.190000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">Single-Point
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList title="k-points" dictRef="siesta:kpoints">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">2
   </scalar>
  </property>
  <kpoint coords="  0.08885465  0.13328197  0.06282912" weight="  0.50000000" />
  <kpoint coords=" -0.08885465  0.13328197  0.06282912" weight="  0.50000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">6.23662200000                                                                                       
   </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">
           2           0           0
           0           2           0
           0           0           1

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  5.000000000000E-01  5.000000000000E-01  5.000000000000E-01

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    3.11831100                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    3.11831100                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    6.23662200                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    6.23662200                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    1.55915550                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    1.55915550                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    4.67746650                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    4.67746650                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    7.79577750                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    7.79577750                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    0.01027940                               "
     y3="    0.00664970                               "
     z3="    5.52302280                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    0.01060850                               "
     y3="    3.11373910                               "
     z3="    5.52300540                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    3.11458540                               "
     y3="    0.00550670                               "
     z3="    5.55345380                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    3.11432280                               "
     y3="    3.11491680                               "
     z3="    5.55344830                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    6.21927560                               "
     y3="    0.00802080                               "
     z3="    5.52490330                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    6.21927070                               "
     y3="    3.11221930                               "
     z3="    5.52519910                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    1.53746550                               "
     y3="    1.56090880                               "
     z3="    7.79610790                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.53912180                               "
     y3="    4.67933110                               "
     z3="    7.75737400                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    4.67580380                               "
     y3="    1.56044320                               "
     z3="    7.80269800                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.69155670                               "
     y3="    4.67867200                               "
     z3="    7.75674950                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    7.79257630                               "
     y3="    1.56066510                               "
     z3="    7.68854410                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    7.79713220                               "
     y3="    4.67880950                               "
     z3="    7.65962760                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="   -0.33280770                               "
     y3="   -0.01336080                               "
     z3="    9.92270830                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="   -0.33242730                               "
     y3="    3.13658110                               "
     z3="    9.92293350                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    3.08498250                               "
     y3="   -0.05468280                               "
     z3="    9.99183650                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    3.08472280                               "
     y3="    3.17626970                               "
     z3="    9.99165200                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    6.58190510                               "
     y3="   -0.01079790                               "
     z3="    9.90436510                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    6.58215340                               "
     y3="    3.13279030                               "
     z3="    9.90477480                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    1.32297380                               "
     y3="   -0.31629120                               "
     z3="   11.58010590                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.92684820                               "
     y3="   -0.33978750                               "
     z3="   11.55125900                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    1.32312360                               "
     y3="    3.44028980                               "
     z3="   11.58008110                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    4.92654070                               "
     y3="    3.45989040                               "
     z3="   11.55135850                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    1.68230240                               "
     y3="    1.56163700                               "
     z3="   13.12703150                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    3.93025970                               "
     y3="    1.56016040                               "
     z3="   12.52144840                               " />
    <atom elementType="C" id="a37" ref="siesta:e002"
     x3="    0.00000000                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a38" ref="siesta:e002"
     x3="    0.00000000                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a39" ref="siesta:e002"
     x3="    3.11831100                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a40" ref="siesta:e002"
     x3="    3.11831100                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a41" ref="siesta:e002"
     x3="    6.23662200                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a42" ref="siesta:e002"
     x3="    6.23662200                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a43" ref="siesta:e002"
     x3="    1.55915550                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a44" ref="siesta:e002"
     x3="    1.55915550                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a45" ref="siesta:e002"
     x3="    4.67746650                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a46" ref="siesta:e002"
     x3="    4.67746650                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a47" ref="siesta:e002"
     x3="    7.79577750                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a48" ref="siesta:e002"
     x3="    7.79577750                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a49" ref="siesta:e002"
     x3="    0.00531870                               "
     y3="    1.55987010                               "
     z3="    4.41991710                               " />
    <atom elementType="C" id="a50" ref="siesta:e002"
     x3="    0.00620000                               "
     y3="    4.67832990                               "
     z3="    4.42719290                               " />
    <atom elementType="C" id="a51" ref="siesta:e002"
     x3="    3.11734330                               "
     y3="    1.55994490                               "
     z3="    4.43660560                               " />
    <atom elementType="C" id="a52" ref="siesta:e002"
     x3="    3.11751020                               "
     y3="    4.67818500                               "
     z3="    4.44245880                               " />
    <atom elementType="C" id="a53" ref="siesta:e002"
     x3="    6.22983140                               "
     y3="    1.55995350                               "
     z3="    4.42029700                               " />
    <atom elementType="C" id="a54" ref="siesta:e002"
     x3="    6.22768100                               "
     y3="    4.67819940                               "
     z3="    4.42927320                               " />
    <atom elementType="C" id="a55" ref="siesta:e002"
     x3="    1.54987200                               "
     y3="    0.01038930                               "
     z3="    6.66089170                               " />
    <atom elementType="C" id="a56" ref="siesta:e002"
     x3="    1.54989930                               "
     y3="    3.11111970                               "
     z3="    6.66082310                               " />
    <atom elementType="C" id="a57" ref="siesta:e002"
     x3="    4.67705400                               "
     y3="    0.01173830                               "
     z3="    6.66325450                               " />
    <atom elementType="C" id="a58" ref="siesta:e002"
     x3="    4.67674840                               "
     y3="    3.10875430                               "
     z3="    6.66327630                               " />
    <atom elementType="C" id="a59" ref="siesta:e002"
     x3="    7.79169160                               "
     y3="    0.00862610                               "
     z3="    6.59215330                               " />
    <atom elementType="C" id="a60" ref="siesta:e002"
     x3="    7.79170900                               "
     y3="    3.11240310                               "
     z3="    6.59204890                               " />
    <atom elementType="C" id="a61" ref="siesta:e002"
     x3="   -0.04591870                               "
     y3="    1.56135990                               "
     z3="    8.85207770                               " />
    <atom elementType="C" id="a62" ref="siesta:e002"
     x3="   -0.04873180                               "
     y3="    4.67963390                               "
     z3="    8.80706140                               " />
    <atom elementType="C" id="a63" ref="siesta:e002"
     x3="    3.09699940                               "
     y3="    1.56106940                               "
     z3="    8.93969330                               " />
    <atom elementType="C" id="a64" ref="siesta:e002"
     x3="    3.12217110                               "
     y3="    4.67917250                               "
     z3="    8.81700870                               " />
    <atom elementType="C" id="a65" ref="siesta:e002"
     x3="    6.26457750                               "
     y3="    1.56075320                               "
     z3="    8.84988940                               " />
    <atom elementType="C" id="a66" ref="siesta:e002"
     x3="    6.27978670                               "
     y3="    4.67918460                               "
     z3="    8.80346650                               " />
    <atom elementType="H" id="a67" ref="siesta:e003"
     x3="    0.79289900                               "
     y3="    1.55919600                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a68" ref="siesta:e003"
     x3="   -0.90452600                               "
     y3="    1.55914300                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a69" ref="siesta:e003"
     x3="    0.87543500                               "
     y3="    4.67746100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a70" ref="siesta:e003"
     x3="   -0.82520000                               "
     y3="    4.67745700                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a71" ref="siesta:e003"
     x3="    3.91123500                               "
     y3="    1.55915500                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a72" ref="siesta:e003"
     x3="    2.21388900                               "
     y3="    1.55909500                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a73" ref="siesta:e003"
     x3="    3.99394100                               "
     y3="    4.67746400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a74" ref="siesta:e003"
     x3="    2.29330300                               "
     y3="    4.67744400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a75" ref="siesta:e003"
     x3="    7.02960600                               "
     y3="    1.55915400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a76" ref="siesta:e003"
     x3="    5.33218600                               "
     y3="    1.55915100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a77" ref="siesta:e003"
     x3="    7.11239100                               "
     y3="    4.67746100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a78" ref="siesta:e003"
     x3="    5.41177000                               "
     y3="    4.67745900                               "
     z3="   -0.70000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  9.354933000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  6.236622000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  2.646000000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   9.354933                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   6.236622                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   26.460000                                                                                           
   </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">324
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">231586
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          72          48         200

    </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">157.899944272                                                                                       
    </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">-2587.933183                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">14694.110283                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3895.789278                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5738.883889                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-159.652985                                                                                         
     </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">-667.440975                                                                                         
     </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">303.397646                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.972250                                                                                            
     </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">-3012.125170                                                                                        
     </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">-8043.543728                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8594.286351                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8594.322188                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8043.5437281                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.7460055                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">13.3827358                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8594.2863511                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8594.3221882                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8235827                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">612.7231622                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.5677021                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">235.2198703                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5635.6480795                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5635.6896089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.0831454                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8313.2009915                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.5296476                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">12.3851345                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8608.3864110                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8608.4222481                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7519597                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8770.3129431                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3731860                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.1741333                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8701.0884630                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8701.1243001                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0654259                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8699.7189113                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0073450                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.0453959                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8700.4079925                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8700.4438296                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0600166                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8732.7708571                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1726428                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.7864516                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8720.3483607                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8720.3842305                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3411859                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8703.2933235                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0906021                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.8312059                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8712.9490619                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8712.9848990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7072541                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8686.8908055                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4379264                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">17.1631635                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8709.8159115                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8709.8517507                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.2797789                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8723.5913493                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3198941                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.5164106                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8720.5074697                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8720.5436162                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.2811117                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8715.2009060                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1061251                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6288806                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8718.4999231                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8718.5357603                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4773671                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.6253864                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0089215                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.7590227                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.0724163                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.1082536                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4456389                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8713.8636421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0343100                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.3412101                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8716.6043523                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8716.6401895                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5675895                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8715.6641816                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0071362                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2511817                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8716.1387242                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8716.1745613                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5910219                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8718.5924933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0177079                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2973059                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8717.3946285                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8717.4304656                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5708846                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.4528616                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0305453                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0594819                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.5152863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.5511234                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4963907                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.2692237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018855                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0955925                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.3927637                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8719.4286009                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.5052427                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8723.1434813                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0478937                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0147618                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.4665737                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.5024109                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4598845                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="18">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.5236488                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025484                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0261684                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.4954877                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.5313248                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4683294                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="19">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.3455583                                                                                       
     </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">1.0040850                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.4216882                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.4575254                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4787720                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="20">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8720.6411737                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0123903                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8581854                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.0456415                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.0814786                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4904552                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="21">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.0586593                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8106727                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.0522212                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.0880583                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4871796                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="22">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.9972157                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0133008                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5815731                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.5446775                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.5805147                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4474841                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="23">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.6143023                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012191                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5785312                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.5796227                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8721.6154599                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4466903                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="24">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.5601528                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0378062                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3738526                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2044001                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2402373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4029756                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="25">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2165385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014231                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3501459                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2106913                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2465285                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.4008066                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="26">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2125738                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0095386                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0600294                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2222877                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2581249                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3824176                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="27">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2220845                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001672                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0592268                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2221872                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2580244                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3819057                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="28">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2208347                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007502                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0559612                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2215269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2573641                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3796298                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="29">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2215756                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004235                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0543281                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2215531                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2573903                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3783245                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="30">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2256741                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006476                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0529157                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2236514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2594886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3764020                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="31">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2264647                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005049                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0537240                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2250840                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2609212                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3763969                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="32">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2297349                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011773                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0575588                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2275518                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2633890                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3777134                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="33">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2280644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001213                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0577683                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2278099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2636471                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3775271                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="34">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2280341                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003679                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0565410                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2279244                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2637616                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3763650                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="35">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2267155                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004041                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0539072                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2273355                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2631727                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3754736                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="36">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2248732                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0495778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2261399                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2619771                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3747188                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="37">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2249042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002179                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0467277                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2255280                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2613652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3753651                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="38">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2260926                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001729                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0463278                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2258129                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2616500                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3760157                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="39">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2292833                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009438                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0489511                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2276390                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2634762                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3776232                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="40">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2280946                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001284                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0492728                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2278686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2637058                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3777112                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="41">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2289023                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003093                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0493868                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2283930                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2642302                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3766348                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="42">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2284301                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000111                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0494263                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2284116                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2642488                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3766053                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="43">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2281949                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000627                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0492366                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2283036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2641408                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3767911                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="44">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2293791                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011540                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0436377                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2288537                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2646909                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3733647                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="45">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2292196                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002094                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0422025                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2290375                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2648747                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3727902                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="46">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2318550                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025287                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0181295                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2311187                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2669559                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3688834                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="47">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2311162                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000517                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0179978                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2311176                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2669547                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3687528                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="48">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2305675                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011746                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0146703                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2308917                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2667289                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3657620                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="49">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313125                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003446                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0139411                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2311145                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2669517                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3660328                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="50">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2312456                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001411                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0144098                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2311822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2670194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3661256                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="51">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313357                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007870                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0053499                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313287                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3659404                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="52">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313316                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000236                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0051653                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313302                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671674                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3658875                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="53">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313823                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005068                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0037585                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313577                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671949                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647060                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="54">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313685                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000720                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0031895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313637                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672009                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645847                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="55">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000728                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0030466                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313653                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672025                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645157                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="56">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313588                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001180                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023754                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313625                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648675                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="57">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313628                                                                                       
     </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">0.0024126                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313626                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671998                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648782                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="58">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313613                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000814                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028116                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313627                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3649423                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="59">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313629                                                                                       
     </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">0.0028251                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313628                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672000                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3649390                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="60">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313627                                                                                       
     </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">0.0027984                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313628                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672000                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3649311                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="61">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313627                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000024                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313627                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671999                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3649300                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="62">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313631                                                                                       
     </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">0.0028134                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313629                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672001                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3649204                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="63">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000022                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028070                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313630                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672002                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3649149                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="64">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313637                                                                                       
     </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">0.0026960                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313634                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672006                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648905                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="65">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313634                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000029                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026294                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313634                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672006                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648835                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="66">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313613                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000307                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025259                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313624                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671996                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648957                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="67">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313616                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000104                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025207                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313620                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671992                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648928                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="68">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313609                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000164                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025724                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313615                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671987                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648635                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="69">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313624                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000077                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025849                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313620                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2671992                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648457                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="70">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313658                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000357                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025557                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672012                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648000                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="71">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313650                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000181                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0024953                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313646                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647904                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="72">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313647                                                                                       
     </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">0.0023542                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313647                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672018                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647995                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="73">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000050                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022977                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313646                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648082                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="74">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313633                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000262                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022353                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672012                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648193                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="75">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000141                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022340                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313636                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672008                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3648124                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="76">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000124                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022652                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313633                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672005                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647820                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="77">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313646                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000132                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022775                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313640                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672012                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647541                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="78">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313663                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000300                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022439                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672024                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647221                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="79">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313658                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000235                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021686                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313656                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672028                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647191                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="80">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313653                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000106                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020812                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313655                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672027                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647337                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="81">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313653                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000090                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020251                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313654                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672026                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647501                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="82">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313650                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000166                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020003                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672024                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647579                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="83">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313646                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000178                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020108                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313649                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672021                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647483                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="84">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313649                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000084                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020289                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313649                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672021                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647264                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="85">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313661                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000188                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020301                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313655                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672027                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646889                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="86">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313665                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000215                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019838                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313661                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672033                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646652                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="87">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000270                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018785                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313661                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672033                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646648                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="88">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313658                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000061                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018194                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646769                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="89">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000150                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017644                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647019                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="90">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000099                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017591                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3647075                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="91">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313658                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000200                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017886                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646961                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="92">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000057                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017991                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313660                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672032                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646812                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="93">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000241                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017805                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313665                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646355                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="94">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000175                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017255                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313666                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672038                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646166                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="95">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313659                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000256                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015917                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313663                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646170                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="96">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313661                                                                                       
     </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">0.0015464                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313662                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672034                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646274                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="97">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313664                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000210                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015028                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313663                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646576                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="98">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313665                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000079                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015071                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313664                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646626                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="99">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000168                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015526                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313666                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672038                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646527                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="100">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </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">0.0015606                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672038                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646415                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="101">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313671                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000241                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015301                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645983                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="102">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000150                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014743                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645826                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="103">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313661                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000178                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013472                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313665                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672037                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645830                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="104">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313664                                                                                       
     </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">0.0013068                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313664                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645934                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="105">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000222                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012817                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313666                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672038                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646200                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="106">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000099                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012935                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672039                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646256                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="107">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313671                                                                                       
     </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">0.0013381                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646187                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="108">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </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">0.0013475                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646076                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="109">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313671                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000210                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013218                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645769                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="110">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000151                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012663                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645631                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="111">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313665                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000105                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011729                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672039                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645638                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="112">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313666                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000071                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011296                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313667                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672039                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645760                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="113">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000188                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011147                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672040                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645943                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="114">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000139                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011357                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3646009                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="115">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313672                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000062                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011678                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645956                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="116">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313672                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000065                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011818                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313671                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645816                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="117">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313671                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000153                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011651                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313671                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672043                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645633                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="118">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000174                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011049                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313670                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672042                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645502                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="119">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000055                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010426                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645516                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="120">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313668                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000112                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009888                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2313669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.2672041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.3645661                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.231367                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.267204                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3426.742069                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.364566                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.231367                                                                                        
     </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="78" rows="3"
      dataType="xsd:double">
  6.286873644738E-03  2.239899223295E-03 -5.535473371549E-01
  6.035935992380E-03 -1.355886926039E-03 -5.535466584731E-01
  1.378656073026E-03  2.509940777844E-03 -5.546822246244E-01
  1.483385701573E-03 -1.532009521967E-03 -5.546752307237E-01
 -3.306283932962E-03  4.736474889983E-04 -5.522585088464E-01
 -3.374723816079E-03  4.891772245698E-04 -5.521028491501E-01
  1.504457204848E-01  4.082640535450E-03  2.388707030870E-01
  1.566192851515E-01  6.180489938493E-03  3.334677602226E-01
 -1.839885966595E-01  6.320531428402E-03  2.469745699037E-01
 -1.772745383296E-01  4.240923353809E-03  3.333068213540E-01
 -1.700119699482E-02  5.945517613153E-03  3.396187365738E-01
 -3.693636546235E-02  4.441050600865E-03  4.580351769955E-01
 -5.242241015366E-02  1.647593498870E-02  5.749543259666E-01
 -6.268869770989E-02 -2.218085925562E-02  5.728518934106E-01
 -1.309003495658E-03  4.021414610512E-03  6.836114772425E-01
  5.760396047027E-03 -1.234903420002E-02  6.824515911535E-01
  3.752290062317E-02 -2.837796211576E-03  5.767239558523E-01
  3.393020845629E-02 -2.674744795152E-03  5.687311933189E-01
  1.884600049197E-01 -2.172856797025E-03  8.134128014058E-01
  2.252869191906E-01 -5.408977163267E-03  8.637401406567E-01
 -2.258461763969E-01 -6.555123916093E-04  8.096549859684E-01
 -1.418213197906E-01  6.332800307760E-04  8.772472102799E-01
 -4.237386175142E-02  2.047515413338E-04  7.134008261840E-02
 -1.310328971296E-02  3.136590325592E-03  9.357898188162E-02
 -1.069081103967E-02  8.192248894158E-02  1.060941491262E+00
 -1.555169684930E-02 -9.668755828759E-02  1.057043494577E+00
  2.873925311070E-01 -2.336364083372E-02  7.165361535229E-01
  2.891586693769E-01  3.080300557483E-02  7.220729738637E-01
 -4.403449762971E-02  7.617928311056E-02  1.230533264846E+00
 -4.554320901218E-02 -8.523473773994E-02  1.222981977140E+00
 -3.525513043072E-01 -2.653237399150E-01  9.128654372529E-02
  1.183839825758E-02  8.360007839161E-02  1.723670241915E-01
 -3.494403931977E-01  2.579259465828E-01  9.713643297215E-02
  1.371776297356E-02 -7.776159574541E-02  1.688961567648E-01
 -7.061692928390E-01  2.104301156711E-03  1.674374485219E+00
  1.046543481733E+00 -2.499711731546E-04  1.385342742875E+00
 -2.401606610252E+00  6.924075410917E-06  3.327145271847E-01
  1.076659235836E+00 -4.130194342044E-05  5.877420421445E-02
 -2.398234109421E+00 -1.756469275479E-04  3.273573132953E-01
  1.083823882868E+00 -1.143981001818E-05  5.404156392059E-02
 -2.397485886851E+00 -6.337456156128E-06  3.321846509185E-01
  1.091475613381E+00 -1.378179587322E-05  5.880802798280E-02
  3.994272933189E-02 -2.869867707942E-04 -4.310709290439E-01
  3.948774662837E-02  1.002276233372E-03 -4.306681341173E-01
 -3.431327324689E-02  4.638074862041E-04 -4.303604450768E-01
 -3.431418005442E-02  2.208527638470E-04 -4.308559431468E-01
  1.739414238072E-04 -9.467633991922E-04 -4.262063339188E-01
  5.667194116739E-04  1.710703218419E-03 -4.263403393141E-01
 -4.089961669887E-02  3.327656007998E-03 -5.421102831399E-01
 -2.592337067666E-02 -1.299907721979E-03 -5.118062807249E-01
  4.069862466675E-03  1.088821463756E-03 -5.145690219040E-01
 -4.960334191560E-03  2.868516850752E-03 -5.021644878227E-01
  1.581530805861E-02  7.589296679809E-04 -5.355120092030E-01
  4.039158684589E-02 -5.193005671264E-04 -5.272951437517E-01
 -5.841789608930E-02  1.262596832527E-02 -7.546796575988E-01
 -5.875811692360E-02 -1.173407003652E-02 -7.494199853481E-01
  8.768676247990E-02 -4.568735038623E-03 -7.525331266390E-01
  9.245267846551E-02  8.392445286200E-03 -7.536949574491E-01
  1.790430953387E-02  7.482667839244E-04 -7.305605788514E-01
  2.131522388812E-02 -3.161977215378E-03 -7.292411525081E-01
 -1.961040164922E-01  2.720906892907E-03 -8.553842433689E-01
 -2.121107584199E-01  1.781896772436E-03 -8.490248902820E-01
  2.432600429810E-01 -9.395327899039E-03 -9.370080594822E-01
 -3.441865570787E-01 -6.163994116917E-04 -9.665582084432E-01
  2.192217440078E-01  6.909130692257E-03 -9.015194496039E-01
  2.551087816842E-01 -3.235440613150E-03 -8.215364155422E-01
  1.562401001952E+00 -1.201382832784E-04 -1.166211360616E+00
  8.037890555567E-01  4.999619349493E-05  8.014165440239E-01
 -2.653852020748E-01  7.882837535068E-05  3.871782443718E-01
 -7.908112930927E-01  3.156266316831E-05 -4.858159200095E-01
  1.560685724551E+00  7.129266798473E-05 -1.167763321458E+00
  8.035805348981E-01  3.337701866610E-04  8.001775894616E-01
 -2.707674095986E-01  3.598892148786E-05  3.886860340167E-01
 -7.945962689942E-01  4.088774849747E-05 -4.905604586228E-01
  1.561142942439E+00  3.822030709752E-05 -1.165466506763E+00
  8.023783888210E-01  4.195035331747E-05  8.012056721745E-01
 -2.728839343604E-01  6.222460082463E-05  3.914963654260E-01
 -7.996766550286E-01  4.282008158533E-05 -4.926048323249E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.668211381001E-03  3.463062213187E-03 -3.272293992064E-01

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.40160661025                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.554969031854                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.40160661025                                                                                       
     </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">
 -3.494088066087E-03 -3.762849700432E-07  1.128907412725E-04
 -3.762842544655E-07 -3.172795283333E-03  8.869097451029E-06
  1.128999446268E-04  8.869102434176E-06 -2.943385561402E-03

    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    3.11831100                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    3.11831100                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    6.23662200                               "
     y3="    0.00000000                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    6.23662200                               "
     y3="    3.11831100                               "
     z3="    1.10867100                               " />
    <atom elementType="Si" id="a7" ref="siesta:e001"
     x3="    1.55915550                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a8" ref="siesta:e001"
     x3="    1.55915550                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a9" ref="siesta:e001"
     x3="    4.67746650                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a10" ref="siesta:e001"
     x3="    4.67746650                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a11" ref="siesta:e001"
     x3="    7.79577750                               "
     y3="    1.55915550                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a12" ref="siesta:e001"
     x3="    7.79577750                               "
     y3="    4.67746650                               "
     z3="    3.32601240                               " />
    <atom elementType="Si" id="a13" ref="siesta:e001"
     x3="    0.01027940                               "
     y3="    0.00664970                               "
     z3="    5.52302280                               " />
    <atom elementType="Si" id="a14" ref="siesta:e001"
     x3="    0.01060850                               "
     y3="    3.11373910                               "
     z3="    5.52300540                               " />
    <atom elementType="Si" id="a15" ref="siesta:e001"
     x3="    3.11458540                               "
     y3="    0.00550670                               "
     z3="    5.55345380                               " />
    <atom elementType="Si" id="a16" ref="siesta:e001"
     x3="    3.11432280                               "
     y3="    3.11491680                               "
     z3="    5.55344830                               " />
    <atom elementType="Si" id="a17" ref="siesta:e001"
     x3="    6.21927560                               "
     y3="    0.00802080                               "
     z3="    5.52490330                               " />
    <atom elementType="Si" id="a18" ref="siesta:e001"
     x3="    6.21927070                               "
     y3="    3.11221930                               "
     z3="    5.52519910                               " />
    <atom elementType="Si" id="a19" ref="siesta:e001"
     x3="    1.53746550                               "
     y3="    1.56090880                               "
     z3="    7.79610790                               " />
    <atom elementType="Si" id="a20" ref="siesta:e001"
     x3="    1.53912180                               "
     y3="    4.67933110                               "
     z3="    7.75737400                               " />
    <atom elementType="Si" id="a21" ref="siesta:e001"
     x3="    4.67580380                               "
     y3="    1.56044320                               "
     z3="    7.80269800                               " />
    <atom elementType="Si" id="a22" ref="siesta:e001"
     x3="    4.69155670                               "
     y3="    4.67867200                               "
     z3="    7.75674950                               " />
    <atom elementType="Si" id="a23" ref="siesta:e001"
     x3="    7.79257630                               "
     y3="    1.56066510                               "
     z3="    7.68854410                               " />
    <atom elementType="Si" id="a24" ref="siesta:e001"
     x3="    7.79713220                               "
     y3="    4.67880950                               "
     z3="    7.65962760                               " />
    <atom elementType="Si" id="a25" ref="siesta:e001"
     x3="   -0.33280770                               "
     y3="   -0.01336080                               "
     z3="    9.92270830                               " />
    <atom elementType="Si" id="a26" ref="siesta:e001"
     x3="   -0.33242730                               "
     y3="    3.13658110                               "
     z3="    9.92293350                               " />
    <atom elementType="Si" id="a27" ref="siesta:e001"
     x3="    3.08498250                               "
     y3="   -0.05468280                               "
     z3="    9.99183650                               " />
    <atom elementType="Si" id="a28" ref="siesta:e001"
     x3="    3.08472280                               "
     y3="    3.17626970                               "
     z3="    9.99165200                               " />
    <atom elementType="Si" id="a29" ref="siesta:e001"
     x3="    6.58190510                               "
     y3="   -0.01079790                               "
     z3="    9.90436510                               " />
    <atom elementType="Si" id="a30" ref="siesta:e001"
     x3="    6.58215340                               "
     y3="    3.13279030                               "
     z3="    9.90477480                               " />
    <atom elementType="Si" id="a31" ref="siesta:e001"
     x3="    1.32297380                               "
     y3="   -0.31629120                               "
     z3="   11.58010590                               " />
    <atom elementType="Si" id="a32" ref="siesta:e001"
     x3="    4.92684820                               "
     y3="   -0.33978750                               "
     z3="   11.55125900                               " />
    <atom elementType="Si" id="a33" ref="siesta:e001"
     x3="    1.32312360                               "
     y3="    3.44028980                               "
     z3="   11.58008110                               " />
    <atom elementType="Si" id="a34" ref="siesta:e001"
     x3="    4.92654070                               "
     y3="    3.45989040                               "
     z3="   11.55135850                               " />
    <atom elementType="Si" id="a35" ref="siesta:e001"
     x3="    1.68230240                               "
     y3="    1.56163700                               "
     z3="   13.12703150                               " />
    <atom elementType="Si" id="a36" ref="siesta:e001"
     x3="    3.93025970                               "
     y3="    1.56016040                               "
     z3="   12.52144840                               " />
    <atom elementType="C" id="a37" ref="siesta:e002"
     x3="    0.00000000                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a38" ref="siesta:e002"
     x3="    0.00000000                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a39" ref="siesta:e002"
     x3="    3.11831100                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a40" ref="siesta:e002"
     x3="    3.11831100                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a41" ref="siesta:e002"
     x3="    6.23662200                               "
     y3="    1.55915550                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a42" ref="siesta:e002"
     x3="    6.23662200                               "
     y3="    4.67746650                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a43" ref="siesta:e002"
     x3="    1.55915550                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a44" ref="siesta:e002"
     x3="    1.55915550                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a45" ref="siesta:e002"
     x3="    4.67746650                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a46" ref="siesta:e002"
     x3="    4.67746650                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a47" ref="siesta:e002"
     x3="    7.79577750                               "
     y3="    0.00000000                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a48" ref="siesta:e002"
     x3="    7.79577750                               "
     y3="    3.11831100                               "
     z3="    2.21734150                               " />
    <atom elementType="C" id="a49" ref="siesta:e002"
     x3="    0.00531870                               "
     y3="    1.55987010                               "
     z3="    4.41991710                               " />
    <atom elementType="C" id="a50" ref="siesta:e002"
     x3="    0.00620000                               "
     y3="    4.67832990                               "
     z3="    4.42719290                               " />
    <atom elementType="C" id="a51" ref="siesta:e002"
     x3="    3.11734330                               "
     y3="    1.55994490                               "
     z3="    4.43660560                               " />
    <atom elementType="C" id="a52" ref="siesta:e002"
     x3="    3.11751020                               "
     y3="    4.67818500                               "
     z3="    4.44245880                               " />
    <atom elementType="C" id="a53" ref="siesta:e002"
     x3="    6.22983140                               "
     y3="    1.55995350                               "
     z3="    4.42029700                               " />
    <atom elementType="C" id="a54" ref="siesta:e002"
     x3="    6.22768100                               "
     y3="    4.67819940                               "
     z3="    4.42927320                               " />
    <atom elementType="C" id="a55" ref="siesta:e002"
     x3="    1.54987200                               "
     y3="    0.01038930                               "
     z3="    6.66089170                               " />
    <atom elementType="C" id="a56" ref="siesta:e002"
     x3="    1.54989930                               "
     y3="    3.11111970                               "
     z3="    6.66082310                               " />
    <atom elementType="C" id="a57" ref="siesta:e002"
     x3="    4.67705400                               "
     y3="    0.01173830                               "
     z3="    6.66325450                               " />
    <atom elementType="C" id="a58" ref="siesta:e002"
     x3="    4.67674840                               "
     y3="    3.10875430                               "
     z3="    6.66327630                               " />
    <atom elementType="C" id="a59" ref="siesta:e002"
     x3="    7.79169160                               "
     y3="    0.00862610                               "
     z3="    6.59215330                               " />
    <atom elementType="C" id="a60" ref="siesta:e002"
     x3="    7.79170900                               "
     y3="    3.11240310                               "
     z3="    6.59204890                               " />
    <atom elementType="C" id="a61" ref="siesta:e002"
     x3="   -0.04591870                               "
     y3="    1.56135990                               "
     z3="    8.85207770                               " />
    <atom elementType="C" id="a62" ref="siesta:e002"
     x3="   -0.04873180                               "
     y3="    4.67963390                               "
     z3="    8.80706140                               " />
    <atom elementType="C" id="a63" ref="siesta:e002"
     x3="    3.09699940                               "
     y3="    1.56106940                               "
     z3="    8.93969330                               " />
    <atom elementType="C" id="a64" ref="siesta:e002"
     x3="    3.12217110                               "
     y3="    4.67917250                               "
     z3="    8.81700870                               " />
    <atom elementType="C" id="a65" ref="siesta:e002"
     x3="    6.26457750                               "
     y3="    1.56075320                               "
     z3="    8.84988940                               " />
    <atom elementType="C" id="a66" ref="siesta:e002"
     x3="    6.27978670                               "
     y3="    4.67918460                               "
     z3="    8.80346650                               " />
    <atom elementType="H" id="a67" ref="siesta:e003"
     x3="    0.79289900                               "
     y3="    1.55919600                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a68" ref="siesta:e003"
     x3="   -0.90452600                               "
     y3="    1.55914300                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a69" ref="siesta:e003"
     x3="    0.87543500                               "
     y3="    4.67746100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a70" ref="siesta:e003"
     x3="   -0.82520000                               "
     y3="    4.67745700                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a71" ref="siesta:e003"
     x3="    3.91123500                               "
     y3="    1.55915500                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a72" ref="siesta:e003"
     x3="    2.21388900                               "
     y3="    1.55909500                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a73" ref="siesta:e003"
     x3="    3.99394100                               "
     y3="    4.67746400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a74" ref="siesta:e003"
     x3="    2.29330300                               "
     y3="    4.67744400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a75" ref="siesta:e003"
     x3="    7.02960600                               "
     y3="    1.55915400                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a76" ref="siesta:e003"
     x3="    5.33218600                               "
     y3="    1.55915100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a77" ref="siesta:e003"
     x3="    7.11239100                               "
     y3="    4.67746100                               "
     z3="   -0.70000000                               " />
    <atom elementType="H" id="a78" ref="siesta:e003"
     x3="    5.41177000                               "
     y3="    4.67745900                               "
     z3="   -0.70000000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  9.354933000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  6.236622000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  2.646000000000E+01

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-2.36457                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">2
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.08885465  0.13328197  0.06282912" weight="  0.50000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="324" dataType="xsd:double">
 -2.214352224250E+01 -2.146583506010E+01 -2.124835452767E+01 -2.068256053095E+01
 -2.062038751511E+01 -2.034495474278E+01 -2.026237062050E+01 -2.006227516690E+01
 -1.997739879830E+01 -1.975317957650E+01 -1.962501543618E+01 -1.941155017863E+01
 -1.930110552536E+01 -1.928271101757E+01 -1.907277057664E+01 -1.903864751093E+01
 -1.877527410732E+01 -1.874757215907E+01 -1.863703357709E+01 -1.851775667780E+01
 -1.844912834997E+01 -1.810723684467E+01 -1.799365056285E+01 -1.796022777185E+01
 -1.782436283158E+01 -1.756867635378E+01 -1.746730197877E+01 -1.738728659703E+01
 -1.718673401436E+01 -1.651937616242E+01 -1.535319785914E+01 -1.501581885375E+01
 -1.498273595986E+01 -1.491141097749E+01 -1.488908010191E+01 -1.473950226463E+01
 -1.472917953731E+01 -1.455205181800E+01 -1.446155831086E+01 -1.443653782151E+01
 -1.431916811109E+01 -1.430625039451E+01 -1.421835164431E+01 -1.395834598698E+01
 -1.393124980248E+01 -1.386100602806E+01 -1.382465161410E+01 -1.380490286806E+01
 -1.363459934298E+01 -1.358681819869E+01 -1.341427369837E+01 -1.317250367972E+01
 -1.305629632314E+01 -1.291784416823E+01 -1.281516028717E+01 -1.274687612651E+01
 -1.258826972503E+01 -1.245911264179E+01 -1.239429483422E+01 -1.234528290077E+01
 -1.225454488585E+01 -1.219056461387E+01 -1.215401198694E+01 -1.203263343429E+01
 -1.188998953036E+01 -1.176506289754E+01 -1.170364707852E+01 -1.168010829800E+01
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-3426.742069                                                                                        
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   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">14694.110283                                                                                        
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   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">3895.789278                                                                                         
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   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">4992.116002                                                                                         
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   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">133.142427                                                                                          
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   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-260.502236                                                                                         
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   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">63.610551                                                                                           
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.145050                                                                                            
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   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-2852.422156                                                                                        
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.231367                                                                                        
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.231367                                                                                        
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   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-8722.267204                                                                                        
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-3426.7420692                                                                                       
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   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">4992.1160020                                                                                        
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   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">66137.5223997                                                                                       
    </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">0.1450498                                                                                           
    </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">-2852.4221560                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-137038.4448869                                                                                     
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">60038.8522246                                                                                       
    </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">-8722.2313669                                                                                       
    </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="78" rows="3" dataType="xsd:double">
  6.286873644738E-03  2.239899223295E-03 -5.535473371549E-01
  6.035935992380E-03 -1.355886926039E-03 -5.535466584731E-01
  1.378656073026E-03  2.509940777844E-03 -5.546822246244E-01
  1.483385701573E-03 -1.532009521967E-03 -5.546752307237E-01
 -3.306283932962E-03  4.736474889983E-04 -5.522585088464E-01
 -3.374723816079E-03  4.891772245698E-04 -5.521028491501E-01
  1.504457204848E-01  4.082640535450E-03  2.388707030870E-01
  1.566192851515E-01  6.180489938493E-03  3.334677602226E-01
 -1.839885966595E-01  6.320531428402E-03  2.469745699037E-01
 -1.772745383296E-01  4.240923353809E-03  3.333068213540E-01
 -1.700119699482E-02  5.945517613153E-03  3.396187365738E-01
 -3.693636546235E-02  4.441050600865E-03  4.580351769955E-01
 -5.242241015366E-02  1.647593498870E-02  5.749543259666E-01
 -6.268869770989E-02 -2.218085925562E-02  5.728518934106E-01
 -1.309003495658E-03  4.021414610512E-03  6.836114772425E-01
  5.760396047027E-03 -1.234903420002E-02  6.824515911535E-01
  3.752290062317E-02 -2.837796211576E-03  5.767239558523E-01
  3.393020845629E-02 -2.674744795152E-03  5.687311933189E-01
  1.884600049197E-01 -2.172856797025E-03  8.134128014058E-01
  2.252869191906E-01 -5.408977163267E-03  8.637401406567E-01
 -2.258461763969E-01 -6.555123916093E-04  8.096549859684E-01
 -1.418213197906E-01  6.332800307760E-04  8.772472102799E-01
 -4.237386175142E-02  2.047515413338E-04  7.134008261840E-02
 -1.310328971296E-02  3.136590325592E-03  9.357898188162E-02
 -1.069081103967E-02  8.192248894158E-02  1.060941491262E+00
 -1.555169684930E-02 -9.668755828759E-02  1.057043494577E+00
  2.873925311070E-01 -2.336364083372E-02  7.165361535229E-01
  2.891586693769E-01  3.080300557483E-02  7.220729738637E-01
 -4.403449762971E-02  7.617928311056E-02  1.230533264846E+00
 -4.554320901218E-02 -8.523473773994E-02  1.222981977140E+00
 -3.525513043072E-01 -2.653237399150E-01  9.128654372529E-02
  1.183839825758E-02  8.360007839161E-02  1.723670241915E-01
 -3.494403931977E-01  2.579259465828E-01  9.713643297215E-02
  1.371776297356E-02 -7.776159574541E-02  1.688961567648E-01
 -7.061692928390E-01  2.104301156711E-03  1.674374485219E+00
  1.046543481733E+00 -2.499711731546E-04  1.385342742875E+00
 -2.401606610252E+00  6.924075410917E-06  3.327145271847E-01
  1.076659235836E+00 -4.130194342044E-05  5.877420421445E-02
 -2.398234109421E+00 -1.756469275479E-04  3.273573132953E-01
  1.083823882868E+00 -1.143981001818E-05  5.404156392059E-02
 -2.397485886851E+00 -6.337456156128E-06  3.321846509185E-01
  1.091475613381E+00 -1.378179587322E-05  5.880802798280E-02
  3.994272933189E-02 -2.869867707942E-04 -4.310709290439E-01
  3.948774662837E-02  1.002276233372E-03 -4.306681341173E-01
 -3.431327324689E-02  4.638074862041E-04 -4.303604450768E-01
 -3.431418005442E-02  2.208527638470E-04 -4.308559431468E-01
  1.739414238072E-04 -9.467633991922E-04 -4.262063339188E-01
  5.667194116739E-04  1.710703218419E-03 -4.263403393141E-01
 -4.089961669887E-02  3.327656007998E-03 -5.421102831399E-01
 -2.592337067666E-02 -1.299907721979E-03 -5.118062807249E-01
  4.069862466675E-03  1.088821463756E-03 -5.145690219040E-01
 -4.960334191560E-03  2.868516850752E-03 -5.021644878227E-01
  1.581530805861E-02  7.589296679809E-04 -5.355120092030E-01
  4.039158684589E-02 -5.193005671264E-04 -5.272951437517E-01
 -5.841789608930E-02  1.262596832527E-02 -7.546796575988E-01
 -5.875811692360E-02 -1.173407003652E-02 -7.494199853481E-01
  8.768676247990E-02 -4.568735038623E-03 -7.525331266390E-01
  9.245267846551E-02  8.392445286200E-03 -7.536949574491E-01
  1.790430953387E-02  7.482667839244E-04 -7.305605788514E-01
  2.131522388812E-02 -3.161977215378E-03 -7.292411525081E-01
 -1.961040164922E-01  2.720906892907E-03 -8.553842433689E-01
 -2.121107584199E-01  1.781896772436E-03 -8.490248902820E-01
  2.432600429810E-01 -9.395327899039E-03 -9.370080594822E-01
 -3.441865570787E-01 -6.163994116917E-04 -9.665582084432E-01
  2.192217440078E-01  6.909130692257E-03 -9.015194496039E-01
  2.551087816842E-01 -3.235440613150E-03 -8.215364155422E-01
  1.562401001952E+00 -1.201382832784E-04 -1.166211360616E+00
  8.037890555567E-01  4.999619349493E-05  8.014165440239E-01
 -2.653852020748E-01  7.882837535068E-05  3.871782443718E-01
 -7.908112930927E-01  3.156266316831E-05 -4.858159200095E-01
  1.560685724551E+00  7.129266798473E-05 -1.167763321458E+00
  8.035805348981E-01  3.337701866610E-04  8.001775894616E-01
 -2.707674095986E-01  3.598892148786E-05  3.886860340167E-01
 -7.945962689942E-01  4.088774849747E-05 -4.905604586228E-01
  1.561142942439E+00  3.822030709752E-05 -1.165466506763E+00
  8.023783888210E-01  4.195035331747E-05  8.012056721745E-01
 -2.728839343604E-01  6.222460082463E-05  3.914963654260E-01
 -7.996766550286E-01  4.282008158533E-05 -4.926048323249E-01

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.668211381001E-03  3.463062213187E-03 -3.272293992064E-01

    </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">
 -4.753986340957E-02 -5.119658045414E-06  1.535968847605E-03
 -5.119648309407E-06 -4.316841806598E-02  1.206711660992E-04
  1.536094066603E-03  1.206712338989E-04 -4.004711527132E-02

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">1543.76056810                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">69.8318352833                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">45.9955982368                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property title="Electric dipole" dictRef="siesta:dipol">
   <array units="siestaUnits:Debye" size="3" dataType="xsd:double">
 -0.000000000000E+00  5.694614782121E-16 -7.556359241995E+00

   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-15-40" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
