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     x3="    4.04701000                               "
     y3="   10.03463000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a111" ref="siesta:e001"
     x3="    3.38751000                               "
     y3="   10.31355000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a112" ref="siesta:e001"
     x3="    2.03503000                               "
     y3="   10.73463000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a113" ref="siesta:e001"
     x3="    1.34855000                               "
     y3="   10.87710000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a114" ref="siesta:e001"
     x3="   -0.06230000                               "
     y3="   11.02987000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a115" ref="siesta:e001"
     x3="   -0.77000000                               "
     y3="   11.03778000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a116" ref="siesta:e001"
     x3="   -2.18626000                               "
     y3="   10.91696000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a117" ref="siesta:e001"
     x3="   -2.87800000                               "
     y3="   10.79053000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a118" ref="siesta:e001"
     x3="   -4.24747000                               "
     y3="   10.40259000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a119" ref="siesta:e001"
     x3="   -4.90879000                               "
     y3="   10.14517000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a120" ref="siesta:e001"
     x3="   -6.17208000                               "
     y3="    9.51063000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a121" ref="siesta:e001"
     x3="   -6.77888000                               "
     y3="    9.13050000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a122" ref="siesta:e001"
     x3="   -7.90238000                               "
     y3="    8.27037000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a123" ref="siesta:e001"
     x3="   -8.42422000                               "
     y3="    7.78757000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a124" ref="siesta:e001"
     x3="   -9.36996000                               "
     y3="    6.73394000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a125" ref="siesta:e001"
     x3="   -9.79093000                               "
     y3="    6.16775000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a126" ref="siesta:e001"
     x3="  -10.52835000                               "
     y3="    4.95845000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a127" ref="siesta:e001"
     x3="  -10.84165000                               "
     y3="    4.31958000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a128" ref="siesta:e001"
     x3="  -11.34694000                               "
     y3="    2.99605000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a129" ref="siesta:e001"
     x3="  -11.53795000                               "
     y3="    2.31661000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a130" ref="siesta:e001"
     x3="  -11.79691000                               "
     y3="    0.92379000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a131" ref="siesta:e001"
     x3="  -11.86347000                               "
     y3="    0.21531000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a132" ref="siesta:e001"
     x3="  -11.86906000                               "
     y3="   -1.20110000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a133" ref="siesta:e001"
     x3="  -11.80904000                               "
     y3="   -1.90395000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a134" ref="siesta:e001"
     x3="  -11.56405000                               "
     y3="   -3.29842000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a135" ref="siesta:e001"
     x3="  -11.37951000                               "
     y3="   -3.98510000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a136" ref="siesta:e001"
     x3="  -10.89330000                               "
     y3="   -5.31392000                               "
     z3="   -2.45600000                               " />
    <atom elementType="C" id="a137" ref="siesta:e001"
     x3="  -10.58876000                               "
     y3="   -5.96264000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a138" ref="siesta:e001"
     x3="   -9.87815000                               "
     y3="   -7.18495000                               "
     z3="   -3.68400000                               " />
    <atom elementType="C" id="a139" ref="siesta:e001"
     x3="   -9.46926000                               "
     y3="   -7.76535000                               "
     z3="   -2.45600000                               " />
    <atom elementType="H" id="a140" ref="siesta:e002"
     x3="   -8.75885000                               "
     y3="   -8.64525000                               "
     z3="   -2.45600000                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  6.614044072210E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  6.614044072210E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  9.209017020770E+00

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>chain
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">scroll_80-5-20
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">carbon_nanoscroll
   </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">2
   </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">90.0000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.100000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.500000000000E-04                                                                                  
   </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">3
   </scalar>
  </property>
  <kpoint coords="  0.04749882  0.04749882  0.05685718" weight="  0.33333333" />
  <kpoint coords="  0.04749882  0.04749882  0.17057155" weight="  0.33333333" />
  <kpoint coords="  0.04749882  0.04749882  0.28428592" weight="  0.33333333" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">14.6196000000                                                                                       
   </scalar>
  </property>
 </propertyList>
 <property dictRef="siesta:kscell">
 <!--In matrix, row (first) index is fastest-->
  <matrix units="siestaUnits:Ang" columns="3" rows="3" dataType="xsd:integer">
           1           0           0
           0           1           0
           0           0           6

  </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="H" id="a1" ref="siesta:e002"
     x3="   -8.48338000                               "
     y3="   -0.24728000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="   -8.45229000                               "
     y3="   -1.43382000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="   -8.34935000                               "
     y3="   -2.13227000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="   -7.97027000                               "
     y3="   -3.50245000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="   -7.69924000                               "
     y3="   -4.15664000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="   -7.00223000                               "
     y3="   -5.39014000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="   -6.58110000                               "
     y3="   -5.96148000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="   -5.61455000                               "
     y3="   -6.98924000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="   -5.06949000                               "
     y3="   -7.44578000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="   -3.87910000                               "
     y3="   -8.22353000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="   -3.24982000                               "
     y3="   -8.53642000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="   -1.91926000                               "
     y3="   -9.01523000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="   -1.22559000                               "
     y3="   -9.17737000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a14" ref="siesta:e001"
     x3="    0.17972000                               "
     y3="   -9.33919000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a15" ref="siesta:e001"
     x3="    0.89220000                               "
     y3="   -9.33944000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a16" ref="siesta:e001"
     x3="    2.29751000                               "
     y3="   -9.17982000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a17" ref="siesta:e001"
     x3="    2.99165000                               "
     y3="   -9.02030000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a18" ref="siesta:e001"
     x3="    4.32514000                               "
     y3="   -8.55186000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a19" ref="siesta:e001"
     x3="    4.96619000                               "
     y3="   -8.24291000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a20" ref="siesta:e001"
     x3="    6.16263000                               "
     y3="   -7.49362000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a21" ref="siesta:e001"
     x3="    6.71996000                               "
     y3="   -7.05273000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a22" ref="siesta:e001"
     x3="    7.73014000                               "
     y3="   -6.05602000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a23" ref="siesta:e001"
     x3="    8.17802000                               "
     y3="   -5.50596000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a24" ref="siesta:e001"
     x3="    8.94877000                               "
     y3="   -4.31783000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a25" ref="siesta:e001"
     x3="    9.26815000                               "
     y3="   -3.68630000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a26" ref="siesta:e001"
     x3="    9.76823000                               "
     y3="   -2.36514000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a27" ref="siesta:e001"
     x3="    9.94921000                               "
     y3="   -1.67259000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a28" ref="siesta:e001"
     x3="   10.16084000                               "
     y3="   -0.26989000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a29" ref="siesta:e001"
     x3="   10.19249000                               "
     y3="    0.43287000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a30" ref="siesta:e001"
     x3="   10.10936000                               "
     y3="    1.84424000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a31" ref="siesta:e001"
     x3="    9.99426000                               "
     y3="    2.54604000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a32" ref="siesta:e001"
     x3="    9.62142000                               "
     y3="    3.91500000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a33" ref="siesta:e001"
     x3="    9.36616000                               "
     y3="    4.57583000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a34" ref="siesta:e001"
     x3="    8.72567000                               "
     y3="    5.83532000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a35" ref="siesta:e001"
     x3="    8.33809000                               "
     y3="    6.43715000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a36" ref="siesta:e001"
     x3="    7.45419000                               "
     y3="    7.54488000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a37" ref="siesta:e001"
     x3="    6.96368000                               "
     y3="    8.04703000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a38" ref="siesta:e001"
     x3="    5.87446000                               "
     y3="    8.95946000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a39" ref="siesta:e001"
     x3="    5.28831000                               "
     y3="    9.35841000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a40" ref="siesta:e001"
     x3="    4.04701000                               "
     y3="   10.03463000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a41" ref="siesta:e001"
     x3="    3.38751000                               "
     y3="   10.31355000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a42" ref="siesta:e001"
     x3="    2.03503000                               "
     y3="   10.73463000                               "
     z3="    0.00000000                               " />
    <atom elementType="C" id="a43" ref="siesta:e001"
     x3="    1.34855000                               "
     y3="   10.87710000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a44" ref="siesta:e001"
     x3="   -0.06230000                               "
     y3="   11.02987000                               "
     z3="   -1.22800000                               " />
    <atom elementType="C" id="a45" ref="siesta:e001"
     x3="   -0.77000000                               "
     y3="   11.03778000                               "
     z3="    0.00000000                               " />
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   35.000000                                                                                           
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   35.000000                                                                                           
   </scalar>
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   4.873200                                                                                            
   </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>
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    </scalar>
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   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">90.0000000000                                                                                       
    </scalar>
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   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">90.2455025450                                                                                       
    </scalar>
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  <module dictRef="SCF" role="step" serial="1">
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    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8739.170125                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">43073.118743                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">13869.888359                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">14432.342544                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-393.195958                                                                                         
     </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">439.554074                                                                                          
     </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">14.757299                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Enegf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6269.689233                                                                                        
     </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">-20790.212166                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20979.461658                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20979.487141                                                                                       
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20790.2121662                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.4446922                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.1117381                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20979.4616577                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20979.4871415                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.1644395                                                                                          
     </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">-20970.9545836                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2691624                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.0440170                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20977.7949711                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20977.7969390                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.1175798                                                                                          
     </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">-20971.8098572                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4192992                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.7765096                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20978.7683934                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20978.7775269                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.1458445                                                                                          
     </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">-20978.1901194                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2267526                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.6630571                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.0448853                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.0667732                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.3300901                                                                                          
     </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">-20980.4867038                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0633054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2471222                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.3778182                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4080554                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.5644940                                                                                          
     </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">-20980.2321342                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0494850                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0727778                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.3607007                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.3911165                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9564005                                                                                          
     </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">-20978.2852824                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1520362                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.8521733                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20979.8482079                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20979.8736127                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9906021                                                                                          
     </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">-20980.5018823                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1057354                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3305227                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4333399                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4647992                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-5.9957141                                                                                          
     </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">-20980.4434948                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0075270                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0917484                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4399033                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4710777                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0292434                                                                                          
     </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">-20980.4404802                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0029962                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1309621                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4404621                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4716940                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0330514                                                                                          
     </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">-20980.4385866                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0072421                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1276138                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4408985                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4720795                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0378031                                                                                          
     </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">-20980.4404271                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0069365                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0762388                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4416792                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4729103                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0387865                                                                                          
     </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">-20980.4423850                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010214                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0487762                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4420726                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4732823                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0404134                                                                                          
     </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">-20980.4421638                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009992                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0559488                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4421427                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4733266                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0412202                                                                                          
     </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">-20980.4418875                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0026301                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0455416                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4422299                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4733858                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0419192                                                                                          
     </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">-20980.4420943                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0021058                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0354479                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4422634                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4734270                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0407580                                                                                          
     </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">-20980.4421999                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010380                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0363210                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4422769                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4734192                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0392907                                                                                          
     </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">-20980.4423232                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002581                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0343182                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423126                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4734513                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0375867                                                                                          
     </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">-20980.4422905                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010525                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0383218                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423156                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4734547                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0350033                                                                                          
     </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">-20980.4419956                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023423                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0434027                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4422556                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4733997                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0357840                                                                                          
     </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">-20980.4423699                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0016661                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0189492                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423594                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735054                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0338284                                                                                          
     </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">-20980.4423938                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002556                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0138245                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423812                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735329                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0327346                                                                                          
     </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">-20980.4423861                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002842                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0083043                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423814                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735406                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0318234                                                                                          
     </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">-20980.4419265                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020868                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0405412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4422473                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4734190                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0323350                                                                                          
     </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">-20980.4423501                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019902                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0054388                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423764                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735405                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0316219                                                                                          
     </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">-20980.4423745                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000920                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0032697                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423758                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735426                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0316235                                                                                          
     </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">-20980.4423735                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000545                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423747                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735430                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0316663                                                                                          
     </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">-20980.4423763                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001478                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423796                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735497                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0319092                                                                                          
     </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">-20980.4423757                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002203                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0032195                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423754                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735427                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0318486                                                                                          
     </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">-20980.4423801                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001298                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005477                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423816                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735504                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0319391                                                                                          
     </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">-20980.4423823                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000107                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003927                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4423820                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.4735504                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.0319667                                                                                          
     </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">-20980.442382                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.473550                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-8650.062124                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-6.031967                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.442382                                                                                       
     </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="140" rows="3"
      dataType="xsd:double">
 -3.875388639970E-01 -1.708275779563E-01 -6.040498006872E-03
 -2.022623289385E-01  2.291006170562E+00 -1.442740610087E+00
 -2.985981255287E-01  9.368781315486E-01 -1.997648684876E-01
 -1.509040431278E-01 -7.621933472439E-01 -9.553655349819E-02
 -1.596972580690E-01 -4.491956950538E-01 -1.477195156329E+00
 -5.231097623352E-01  4.944661856348E-02 -1.476667563513E+00
 -5.117334682849E-01  2.008072376860E-01 -1.012502381324E-01
  2.343583244950E-01 -5.208803474319E-01 -7.320493267193E-02
  4.006007872425E-01 -6.328435879800E-01 -1.476043128606E+00
 -1.044463738137E+00  3.034175490985E-01 -1.507372410888E+00
 -3.654953398035E-02 -2.469265527415E-01 -1.060323141941E-01
  2.584370661668E-01 -2.833960995767E-01 -7.838014532245E-02
  3.149718191628E-01 -2.992108328932E-01 -1.468911050481E+00
 -3.422884727230E-01 -2.134115517905E-01 -1.468401236522E+00
 -2.700523215008E-01 -1.872739244530E-01 -6.861208104338E-02
  2.625893432107E-01 -1.364384105614E-01 -8.106899857182E-02
  3.757034183028E-01 -1.568832800380E-01 -1.468539883777E+00
 -2.302747458408E-01 -3.891047322019E-01 -1.471231290561E+00
 -2.330215298450E-01 -3.302930840690E-01 -7.859159667357E-02
  3.663530522502E-01  2.260869224652E-02 -1.004675862118E-01
  6.446326419185E-01  2.859537749820E-01 -1.475254549768E+00
 -3.176830900637E-01 -6.855677025579E-01 -1.480842792929E+00
  1.210054806302E-01 -1.709494728939E-01 -9.068321232584E-02
  1.555265211784E-01 -1.001302522444E-01 -9.262861415999E-02
  4.022185662308E-01  2.991141977910E-01 -1.488129181285E+00
  2.139432147397E-01 -1.592346709687E-01 -1.455110211477E+00
  1.432298491938E-01 -2.462904796621E-01 -8.727151416720E-02
  1.422287829972E-01 -3.446444271612E-01 -9.202293928058E-02
  2.181794397222E-01  6.422479288695E-01 -1.504982177071E+00
  2.865977814232E-01 -2.914975388010E-01 -1.473302085686E+00
  1.495537730567E-01  5.642167123922E-02 -8.351765720479E-02
  1.966555682743E-01 -5.009098719876E-02 -9.848733505887E-02
  4.572742140963E-02  4.619544379364E-01 -1.483702163900E+00
  2.543324002141E-01  9.678337905837E-03 -1.456306446846E+00
  3.230781729827E-01 -1.326985111882E-01 -8.649938426723E-02
  3.190615003907E-01 -9.198536440939E-02 -8.358580731430E-02
 -6.166932222603E-01  9.004384710119E-01 -1.510369071828E+00
  7.343142532458E-01 -3.092985746191E-01 -1.483438983410E+00
  2.259694331921E-01  4.352141829996E-02 -9.385724492028E-02
 -3.963399321992E-01  3.452216132251E-01 -9.252784698206E-02
 -1.654965422261E-01  2.902000601243E-01 -1.454534720996E+00
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 -3.289514268033E-01  2.177580551926E-01 -9.141344881252E-02
  2.483864545104E-02  1.532131514299E-01 -1.124122966961E-01
 -7.951336714682E-01  1.631018215693E-01 -1.487035277511E+00
  9.613272263879E-01  3.261002091119E-01 -1.505382613914E+00
 -5.199156331412E-01  6.522132972258E-02 -1.089704406107E-01
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 -4.252217908858E-01  3.976795014966E-02 -1.478512004595E+00
  3.745179632836E-02  2.168553744169E-01 -1.452453102695E+00
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 -1.788555424076E-01  3.516579978776E-03 -8.831768978008E-02
 -1.889598806812E-01 -9.562202359835E-02 -9.784801327685E-02
 -3.732676996022E-01 -3.352408610036E-01 -1.473495607732E+00
  5.444212352407E-03  7.316088568419E-01 -1.495183537095E+00
 -1.790564599078E-01 -7.597811062264E-02 -1.010211739842E-01
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 -2.075603952264E-01 -3.341612596407E-01 -1.472486800753E+00
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 -5.313257794943E-02 -2.531258691772E-01 -1.473546698073E+00
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 -3.800088898769E-01 -1.542571523379E-01 -3.967205684704E-03
 -9.423384341258E-02  1.482624849616E+00  1.988753643207E-01
 -2.115295268670E-01  2.458190347285E-01  1.522684325239E+00
 -4.283822021539E-01 -1.427122588299E-01  1.549867327738E+00
 -3.789204294468E-01  1.425851489029E-01  1.277215098024E-01
 -1.283446890093E-01 -4.625601047429E-01  1.182330544760E-01
 -1.679765406663E-01 -3.073860437029E-01  1.551482222616E+00
 -2.588025910702E-01 -1.394292872806E-01  1.530673158424E+00
 -3.844081667235E-02 -2.281236031707E-01  1.274503504952E-01
 -4.441475086470E-01  2.770915053653E-02  1.195896833797E-01
  5.038711091108E-01 -5.367584591084E-01  1.576952615543E+00
 -3.141730428300E-01 -1.726340001628E-01  1.551567254973E+00
 -2.825482415450E-01 -1.349919112105E-01  1.199869987639E-01
  2.684601321793E-01 -1.854342528018E-01  1.086152087133E-01
  3.469161171617E-01 -2.135701900414E-01  1.555697970438E+00
 -3.104769030833E-01 -2.961513966522E-01  1.551709226229E+00
 -2.285978225534E-01 -2.706277295858E-01  1.215947917783E-01
  3.209769251404E-01 -9.999466997963E-02  1.159921367086E-01
  3.098496643127E-01 -9.517101592284E-02  1.546884529636E+00
 -9.401318204642E-02 -3.758428718391E-01  1.542653448991E+00
  1.392352740824E-01 -8.480296872943E-02  1.203333255394E-01
  6.085825039086E-02 -1.885724121687E-01  1.227811561544E-01
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     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  6.539435702306E-02 -1.499436473866E-01  3.183356033764E+00

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.29100617056                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.702419970897                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.29100617056                                                                                       
     </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">
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    </matrix>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
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     y3="   -0.24728000                               "
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     y3="    1.84424000                               "
     z3="    0.00000000                               " />
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     y3="    2.54604000                               "
     z3="   -1.22800000                               " />
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     x3="    9.62142000                               "
     y3="    3.91500000                               "
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     y3="    4.57583000                               "
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     x3="    6.96368000                               "
     y3="    8.04703000                               "
     z3="    0.00000000                               " />
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     z3="    0.00000000                               " />
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     x3="    5.28831000                               "
     y3="    9.35841000                               "
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     x3="    3.38751000                               "
     y3="   10.31355000                               "
     z3="    0.00000000                               " />
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     y3="   10.73463000                               "
     z3="    0.00000000                               " />
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     x3="    1.34855000                               "
     y3="   10.87710000                               "
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     y3="   11.03778000                               "
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    <scalar dataType="xsd:double" units="siestaUnits:eV">43073.118743                                                                                        
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    <scalar dataType="xsd:double" units="siestaUnits:eV">13869.888359                                                                                        
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    <scalar dataType="xsd:double" units="siestaUnits:eV">14449.398693                                                                                        
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    <scalar dataType="xsd:double" units="siestaUnits:eV">-403.694021                                                                                         
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">434.125848                                                                                          
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    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
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    <scalar dataType="xsd:double" units="siestaUnits:eV">13.560659                                                                                           
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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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    <scalar dataType="xsd:double" units="siestaUnits:eV">-6270.603176                                                                                        
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   <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">-20980.442382                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.442382                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-20980.473550                                                                                       
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-8650.0621237                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">14449.3986926                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">129669.3345996                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Enegf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-6270.6031760                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-274241.8137639                                                                                     
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">115413.2412656                                                                                      
    </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">-20980.4423820                                                                                      
    </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="140" rows="3"
     dataType="xsd:double">
 -3.875388639970E-01 -1.708275779563E-01 -6.040498006872E-03
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 -2.985981255287E-01  9.368781315486E-01 -1.997648684876E-01
 -1.509040431278E-01 -7.621933472439E-01 -9.553655349819E-02
 -1.596972580690E-01 -4.491956950538E-01 -1.477195156329E+00
 -5.231097623352E-01  4.944661856348E-02 -1.476667563513E+00
 -5.117334682849E-01  2.008072376860E-01 -1.012502381324E-01
  2.343583244950E-01 -5.208803474319E-01 -7.320493267193E-02
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 -1.044463738137E+00  3.034175490985E-01 -1.507372410888E+00
 -3.654953398035E-02 -2.469265527415E-01 -1.060323141941E-01
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 -3.422884727230E-01 -2.134115517905E-01 -1.468401236522E+00
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  3.757034183028E-01 -1.568832800380E-01 -1.468539883777E+00
 -2.302747458408E-01 -3.891047322019E-01 -1.471231290561E+00
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  3.663530522502E-01  2.260869224652E-02 -1.004675862118E-01
  6.446326419185E-01  2.859537749820E-01 -1.475254549768E+00
 -3.176830900637E-01 -6.855677025579E-01 -1.480842792929E+00
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  1.555265211784E-01 -1.001302522444E-01 -9.262861415999E-02
  4.022185662308E-01  2.991141977910E-01 -1.488129181285E+00
  2.139432147397E-01 -1.592346709687E-01 -1.455110211477E+00
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 -1.948215476862E-01  1.335725603318E-01  1.283997961298E-01
  3.310876222909E-01  1.906457375357E-01  1.308374522503E-01
 -1.141070209919E+00 -2.820442576369E-02  1.569765037814E+00
  7.375770324676E-01  4.433059744299E-01  1.525785884348E+00
  1.590919827603E-01  2.466028789373E-01  1.208981365276E-01
 -4.521805299707E-01 -1.141944075213E-01  1.178811598329E-01
 -3.129258536469E-01  1.669264571678E-02  1.524436648550E+00
  2.312595593073E-01  4.186584362361E-01  1.532021411751E+00
  3.580516532943E-02  2.394361509630E-01  1.227736658767E-01
 -1.047678859695E-01  1.389712706470E-01  1.137791281845E-01
 -5.677676425498E-01 -4.829334378902E-01  1.554443052987E+00
  5.440702328625E-02  4.472821380543E-01  1.546165976249E+00
 -7.732614906341E-02  2.255435486409E-01  1.187626989200E-01
 -1.533242135575E-01  1.185846687969E-01  1.253240295832E-01
 -3.570669579268E-01 -6.363995642267E-01  1.548479721133E+00
 -1.099425626645E-01  4.640461370243E-01  1.539824675870E+00
 -1.303490917677E-01  2.578616737669E-01  1.074310169669E-01
 -1.199401949970E-01 -8.688179094945E-03  1.324812866598E-01
 -9.654121076608E-02 -6.090397816438E-01  1.569172007766E+00
 -1.870651051607E-01  2.832214846632E-01  1.537574397428E+00
 -2.018147846052E-01  3.581426849885E-01  1.086890712091E-01
  2.038015761408E-01 -6.081885461903E-01  1.366300774168E-01
 -4.273241493137E-01  5.051404363362E-01  1.509435792916E+00
  3.607206103347E-01 -5.548978454455E-01  1.517849650529E+00
 -2.393249840377E-01  4.943458813010E-01  2.067843578471E-01
  9.448932747648E-01 -1.451323118956E+00 -2.910469686983E-03

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  6.539435702306E-02 -1.499436473866E-01  3.183356033764E+00

    </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">
 -2.085333337767E-02  1.643333383249E-03  1.998937911372E-05
  1.643329993502E-03 -2.500101101837E-02  1.086155840436E-04
  1.998937667568E-05  1.086157745307E-04 -5.422420359101E-02

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">5969.67000000                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">53.4484147676                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">46.6696687686                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property title="Electric dipole" dictRef="siesta:dipol">
   <array units="siestaUnits:Debye" size="3" dataType="xsd:double">
 -3.191011431747E-01 -1.005466018511E+00  0.000000000000E+00

   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-05-13" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
