<?xml version="1.0" encoding="UTF-8" ?>
<cml convention="CMLComp" xmlns="http://www.xml-cml.org/schema"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units"
 xmlns:xsd="http://www.w3.org/2001/XMLSchema"
 xmlns:fpx="http://www.uszla.me.uk/fpx"
 xmlns:dc="http://purl.org/dc/elements/1.1/"
 xmlns:units="http://www.uszla.me.uk/FoX/units"
 xmlns:cmlUnits="http://www.xml-cml.org/units/units"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version" content="v4.1-b4" />
  <metadata name="siesta:Arch" content="unknown" />
  <metadata name="siesta:Flags" content="mpif90 -O2 -fPIC -ftree-vectorize" />
  <metadata name="siesta:PPFlags"
   content="-DFC_HAVE_ABORT -DMPI -DCDF -DNCDF -DNCDF_4 -DSIESTA__DIAG_2STAGE" />
  <metadata name="siesta:StartTime" content="2023-01-19T13-54-32" />
  <metadata name="siesta:run_UUID"
   content="3caf4340-9809-11ed-4e84-e053affd6e9d" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        12" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00009057                               "
     y3="    1.11979804                               "
     z3="    0.72589262                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00005105                               "
     y3="    3.26036199                               "
     z3="    0.08420382                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    1.90911397                               "
     y3="   -0.02005111                               "
     z3="    1.26041157                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.90924185                               "
     y3="    3.73976124                               "
     z3="    1.31364014                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    1.90920000                               "
     y3="    1.90920000                               "
     z3="    2.69999064                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    1.90920000                               "
     y3="    5.72760000                               "
     z3="    2.69999064                               " />
    <atom elementType="H" id="a7" ref="siesta:e002"
     x3="    0.77131680                               "
     y3="    1.90920000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a8" ref="siesta:e002"
     x3="    3.04708320                               "
     y3="    1.90920000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a9" ref="siesta:e002"
     x3="    0.77131680                               "
     y3="    5.72760000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a10" ref="siesta:e002"
     x3="    3.04708320                               "
     y3="    5.72760000                               "
     z3="    3.64542648                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  7.215733110094E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  1.443146622019E+01  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  2.164719933028E+01

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>slab
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">Si(100)-2x1 3 layers (H-saturated
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">si001
   </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">1
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">10.0000000000                                                                                       
   </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">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.190000000000E-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=" -0.29025396  0.10884523  0.00000000" weight="  0.33333333" />
  <kpoint coords="  0.00000000  0.10884523  0.00000000" weight="  0.33333333" />
  <kpoint coords="  0.29025396  0.10884523  0.00000000" weight="  0.33333333" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">5.72760000000                                                                                       
   </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">
           3           0           0
           0           2           0
           0           0           1

  </matrix>
 </property>
 <property dictRef="siesta:kdispl">
  <array units="siestaUnits:Ang" size="3" dataType="xsd:double">
  0.000000000000E+00  5.000000000000E-01  0.000000000000E+00

  </array>
 </property>
 <module dictRef="Single-Point" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00009057                               "
     y3="    1.11979804                               "
     z3="    0.72589262                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00005105                               "
     y3="    3.26036199                               "
     z3="    0.08420382                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    1.90911397                               "
     y3="   -0.02005111                               "
     z3="    1.26041157                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.90924185                               "
     y3="    3.73976124                               "
     z3="    1.31364014                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    1.90920000                               "
     y3="    1.90920000                               "
     z3="    2.69999064                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    1.90920000                               "
     y3="    5.72760000                               "
     z3="    2.69999064                               " />
    <atom elementType="H" id="a7" ref="siesta:e002"
     x3="    0.77131680                               "
     y3="    1.90920000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a8" ref="siesta:e002"
     x3="    3.04708320                               "
     y3="    1.90920000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a9" ref="siesta:e002"
     x3="    0.77131680                               "
     y3="    5.72760000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a10" ref="siesta:e002"
     x3="    3.04708320                               "
     y3="    5.72760000                               "
     z3="    3.64542648                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.818400000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  7.636800000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.145520000000E+01

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   3.818400                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   7.636800                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   11.455200                                                                                           
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property title="Number of orbitals in unit cell" dictRef="siesta:no_u">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">98
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">40474
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
           8          16          24

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">10.0000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">12.1316199342                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-266.691691                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1221.235657                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">369.291243                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">313.032682                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">67.385399                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Eldau">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.627694                                                                                           
     </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">4.805817                                                                                            
     </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">-233.067408                                                                                         
     </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">-700.149098                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-702.415618                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-702.415618                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-700.1490983                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.7725621                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.1956361                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-702.4156181                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-702.4156181                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5496059                                                                                          
     </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">-703.6987208                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0177824                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.8186393                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.1089708                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.1089708                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5438453                                                                                          
     </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">-703.9015244                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0365691                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.1235054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.6882481                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.6882481                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5237522                                                                                          
     </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">-703.8128210                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0270998                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5242168                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7672371                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7672371                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3916713                                                                                          
     </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">-703.7927864                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0098615                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3198880                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7819928                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7819928                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3378534                                                                                          
     </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">-703.7898530                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0072933                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2270807                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7865311                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7865311                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2923251                                                                                          
     </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">-703.7918076                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0053739                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0638617                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7902245                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7902245                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2346153                                                                                          
     </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">-703.7914915                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008562                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0444780                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7908966                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7908966                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2382092                                                                                          
     </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">-703.7917023                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0015823                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0138387                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914259                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914259                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2419142                                                                                          
     </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">-703.7914655                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002491                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0127012                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914464                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914464                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2416105                                                                                          
     </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">-703.7915077                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004719                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0074920                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914799                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914799                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2400609                                                                                          
     </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">-703.7914996                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003869                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0038015                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914906                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914906                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2380641                                                                                          
     </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">-703.7914936                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000833                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0025535                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914921                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914921                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2375692                                                                                          
     </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">-703.7914945                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000719                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013672                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914934                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914934                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2371990                                                                                          
     </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">-703.7914941                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000347                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009806                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914938                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.7914938                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2372420                                                                                          
     </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">-703.791494                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.791494                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-268.372168                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.237242                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-703.791494                                                                                         
     </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="10" rows="3"
      dataType="xsd:double">
 -5.095644498563E-04  4.140210316342E-03 -4.492017882840E-03
  2.273983474959E-04 -3.123678597375E-02  7.979596589956E-03
 -5.299607599195E-04 -8.707438529089E-03  7.575692010571E-03
  2.294832966978E-04  1.316299003989E-03  5.675851782395E-03
 -6.250578882630E-05  6.690165702386E-02  3.722787200642E-01
 -2.411124285829E-05 -3.710975184789E-01 -9.375598090181E-01
  2.229204103277E+00 -1.027458645290E-01  9.722944035036E-01
 -2.229181880947E+00 -1.027772873256E-01  9.722502204975E-01
  2.318453755140E+00  7.579022869912E-02  6.754479791399E-01
 -2.318441887440E+00  7.587090346179E-02  6.754241279781E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.351705683329E-04 -3.925455963313E-01  2.746874764665E+00

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.31845375514                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.907114877535                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.312367859738E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
 -2.902525519858E-03  3.914757457270E-08  2.708649672569E-08
  3.914081224318E-08 -1.254392056998E-04  1.327397470876E-04
  2.708261316876E-08  1.326949596693E-04  8.173435185374E-04

    </matrix>
   </property>
   <propertyList title="Mulliken Population Analysis" dictRef="siesta:mulliken">
    <propertyList title="Unpolarized">
     <propertyList title="Si">
      <property title="Orbital list" dictRef="siesta:mull_orb_list">
       <array delimiter=" " size="13" dataType="xsd:string">3s       3s      
        3py      3pz      3px      3py      3pz      3px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        1">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.92381594087                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="13" dataType="xsd:double">
  8.208153858189E-01  3.738733913127E-01  5.521735620082E-01  5.676338645040E-01
  5.194328488035E-01  2.617673622650E-01  9.878954788249E-02  2.213497365069E-01
  1.659270759365E-01  7.921715773084E-02  4.865908965033E-02  1.050875948115E-01
  1.090893236425E-01

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        2">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.25158201694                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="13" dataType="xsd:double">
  9.018198089144E-01  3.300131222954E-01  7.973397782146E-01  9.814200209696E-01
  7.314256705652E-01  5.804105058915E-02  2.803461266982E-02  1.202854303313E-01
  5.689457420540E-02  4.442527059200E-02  3.478715560922E-02  7.233831787112E-02
  9.475720411584E-02

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        3">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.97759567579                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="13" dataType="xsd:double">
  7.560880700709E-01  3.623874276818E-01  5.850648829398E-01  7.510610431550E-01
  5.593038677913E-01  1.865604333788E-01  1.467164671301E-01  2.255677155546E-01
  1.057253980313E-01  9.048804777553E-02  4.935932377324E-02  4.953936710003E-02
  1.097336314102E-01

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        4">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.86013559914                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="13" dataType="xsd:double">
  7.498038047676E-01  3.619026412091E-01  5.420323017789E-01  6.162624589272E-01
  4.919444997369E-01  2.011935917960E-01  2.035171671184E-01  2.601891540867E-01
  6.708561856506E-02  9.204363521502E-02  5.802688622259E-02  1.094938505512E-01
  1.066399891626E-01

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        5">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.86072315150                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="13" dataType="xsd:double">
  6.244678562120E-01  4.117054506220E-01  6.225580523819E-01  5.460102853605E-01
  5.710689796667E-01  1.200323111518E-01  2.287901372736E-01  2.247337651893E-01
  4.400674388862E-02  7.584850705961E-02  3.802547955507E-02  2.280744595293E-01
  1.254011236128E-01

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        6">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.86753425444                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="13" dataType="xsd:double">
  6.320672141962E-01  3.885905877957E-01  7.000383784395E-01  6.422246728070E-01
  6.930017626907E-01  1.122650151845E-01  1.786359562675E-01  1.793545496294E-01
  3.554348762346E-02  7.976574201008E-02  2.939584511837E-02  1.089472251222E-01
  8.770381755119E-02

        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="H">
      <property title="Orbital list" dictRef="siesta:mull_orb_list">
       <array delimiter=" " size="5" dataType="xsd:string">1s       1s      
        1Ppy     1Ppz     1Ppx    
       </array>
      </property>
      <propertyList title="atom        7">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.07584380655                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="5" dataType="xsd:double">
  5.401090153161E-01  4.183453719095E-01  1.154063999110E-02  1.565741873257E-02
  9.019136059578E-02

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        8">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.07584044435                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="5" dataType="xsd:double">
  5.401039179253E-01  4.183470433934E-01  1.154079729398E-02  1.565698158596E-02
  9.019170415033E-02

        </array>
       </property>
      </propertyList>
      <propertyList title="atom        9">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.05346446502                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="5" dataType="xsd:double">
  4.895047244058E-01  4.474368818551E-01  1.253094781148E-02  1.475414470400E-02
  8.923776624601E-02

        </array>
       </property>
      </propertyList>
      <propertyList title="atom       10">
       <property title="Atomic Charge" dictRef="siesta:mull_atm_charge">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.05346464540                                                                                       
        </scalar>
       </property>
       <property title="Orbital Charges" dictRef="siesta:mull_orb_charge">
        <array units="siestaUnits:e" size="5" dataType="xsd:double">
  4.895040153244E-01  4.474363071438E-01  1.253144195204E-02  1.475438982214E-02
  8.923849115630E-02

        </array>
       </property>
      </propertyList>
     </propertyList>
     <property title="Total Charge" dictRef="siesta:mull_total_charge">
      <scalar dataType="xsd:double" units="siestaUnits:e">28.0000000000                                                                                       
      </scalar>
     </property>
    </propertyList>
   </propertyList>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Si" id="a1" ref="siesta:e001"
     x3="   -0.00009057                               "
     y3="    1.11979804                               "
     z3="    0.72589262                               " />
    <atom elementType="Si" id="a2" ref="siesta:e001"
     x3="    0.00005105                               "
     y3="    3.26036199                               "
     z3="    0.08420382                               " />
    <atom elementType="Si" id="a3" ref="siesta:e001"
     x3="    1.90911397                               "
     y3="   -0.02005111                               "
     z3="    1.26041157                               " />
    <atom elementType="Si" id="a4" ref="siesta:e001"
     x3="    1.90924185                               "
     y3="    3.73976124                               "
     z3="    1.31364014                               " />
    <atom elementType="Si" id="a5" ref="siesta:e001"
     x3="    1.90920000                               "
     y3="    1.90920000                               "
     z3="    2.69999064                               " />
    <atom elementType="Si" id="a6" ref="siesta:e001"
     x3="    1.90920000                               "
     y3="    5.72760000                               "
     z3="    2.69999064                               " />
    <atom elementType="H" id="a7" ref="siesta:e002"
     x3="    0.77131680                               "
     y3="    1.90920000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a8" ref="siesta:e002"
     x3="    3.04708320                               "
     y3="    1.90920000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a9" ref="siesta:e002"
     x3="    0.77131680                               "
     y3="    5.72760000                               "
     z3="    3.64542648                               " />
    <atom elementType="H" id="a10" ref="siesta:e002"
     x3="    3.04708320                               "
     y3="    5.72760000                               "
     z3="    3.64542648                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.818400000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  7.636800000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  0.000000000000E+00  0.000000000000E+00  1.145520000000E+01

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-4.23724                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">3
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords=" -0.29025396  0.10884523  0.00000000" weight="  0.33333333" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="98" dataType="xsd:double">
 -1.537181511815E+01 -1.393130565829E+01 -1.286104674897E+01 -1.241014989786E+01
 -1.138521880735E+01 -1.026934673637E+01 -9.523225607109E+00 -9.103205075442E+00
 -8.449463760707E+00 -7.511748669977E+00 -7.208229648606E+00 -6.997529675405E+00
 -6.266484891050E+00 -4.935158378575E+00 -3.599709073085E+00 -2.795423543989E+00
 -2.099985023175E+00 -1.419859888169E+00 -1.033798419258E+00 -6.611407278174E-01
 -1.231683196321E-01  4.651057249619E-01  1.185847932627E+00  1.619814387920E+00
  1.907746854093E+00  2.401429230701E+00  2.910997929916E+00  3.263233814760E+00
  3.511464784760E+00  3.777317248055E+00  4.474277927437E+00  4.762403965686E+00
  5.177255231897E+00  5.549891712694E+00  5.855020511521E+00  6.366682527033E+00
  7.023557344684E+00  7.460852233681E+00  7.816387195353E+00  8.195157288111E+00
  8.649159720267E+00  8.955571117194E+00  9.563561018904E+00  9.867233383770E+00
  1.020207041617E+01  1.076500190489E+01  1.143702594787E+01  1.158345013471E+01
  1.186926362988E+01  1.214002189542E+01  1.279826818332E+01  1.290429990695E+01
  1.327618027206E+01  1.414953242432E+01  1.435462728519E+01  1.470085519649E+01
  1.487465649046E+01  1.556392420003E+01  1.607926759215E+01  1.667636376942E+01
  1.729038224038E+01  1.763146185919E+01  1.810866301351E+01  1.833167724224E+01
  1.913323105653E+01  1.931359304031E+01  2.014933311061E+01  2.091010510750E+01
  2.128652428583E+01  2.170568503103E+01  2.203133312640E+01  2.298871238451E+01
  2.340496006300E+01  2.490153817190E+01  2.552698645848E+01  2.710454586028E+01
  2.815165018574E+01  2.863617249209E+01  2.953759026311E+01  3.049446329564E+01
  3.131906368733E+01  3.174743508511E+01  3.259224607270E+01  3.374195458499E+01
  3.431136258078E+01  3.612394607025E+01  3.681591424394E+01  3.871877769981E+01
  4.206312096972E+01  4.336267723918E+01  4.584421166202E+01  4.867255508130E+01
  4.970370826153E+01  5.201654821252E+01  5.290214417516E+01  5.339238129789E+01
  6.534253178175E+01  6.687911751436E+01

     </array>
    </property>
    <kpoint coords="  0.00000000  0.10884523  0.00000000" weight="  0.33333333" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="98" dataType="xsd:double">
 -1.633001986114E+01 -1.471182758096E+01 -1.346189576753E+01 -1.303142121764E+01
 -1.047637116211E+01 -9.257190883356E+00 -8.424251282267E+00 -7.690007304165E+00
 -7.651508510552E+00 -6.776729406448E+00 -6.306330000387E+00 -5.658625437229E+00
 -5.546460882629E+00 -4.789402381980E+00 -3.682605265465E+00 -2.761575990776E+00
 -2.235774902758E+00 -1.890584800112E+00 -1.555915591222E+00 -5.371008936169E-01
 -2.482024731285E-01  1.151566768587E-01  5.242946473392E-01  6.669131792183E-01
  1.382010456325E+00  1.775694346199E+00  2.073238101782E+00  2.388761502893E+00
  3.017218750544E+00  3.402692808150E+00  3.980891284438E+00  4.583437830496E+00
  4.960835408248E+00  5.050766507916E+00  5.605771459356E+00  6.014176906055E+00
  6.989505495568E+00  7.463764813079E+00  7.882539691279E+00  8.553351835544E+00
  8.563181821985E+00  8.774807257661E+00  9.758640770126E+00  1.002599716907E+01
  1.027864560298E+01  1.079612391627E+01  1.124345867974E+01  1.132143077135E+01
  1.195518807618E+01  1.253861540705E+01  1.296824565988E+01  1.322950029288E+01
  1.354013141601E+01  1.374188339863E+01  1.485990269048E+01  1.516750573689E+01
  1.545288531109E+01  1.618680615584E+01  1.739174970068E+01  1.741734470423E+01
  1.795031298318E+01  1.816439012174E+01  1.829122654544E+01  1.873503456684E+01
  1.995266866432E+01  2.016560555074E+01  2.082495384984E+01  2.144611002475E+01
  2.186956245477E+01  2.263820258535E+01  2.312264024754E+01  2.366171652320E+01
  2.406092221795E+01  2.473776736419E+01  2.552429703783E+01  2.653652924094E+01
  2.735039418227E+01  2.810845902546E+01  2.912148777575E+01  2.997320517898E+01
  3.069734325316E+01  3.081111793714E+01  3.153898080038E+01  3.263711606624E+01
  3.340464453969E+01  3.419537167095E+01  3.727360146144E+01  3.835382073640E+01
  3.937379717382E+01  4.000337848147E+01  4.395128802714E+01  4.604934546664E+01
  4.780432366336E+01  4.909888088304E+01  5.140580781192E+01  5.211099638285E+01
  6.270103582599E+01  6.450387870319E+01

     </array>
    </property>
    <kpoint coords="  0.29025396  0.10884523  0.00000000" weight="  0.33333333" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="98" dataType="xsd:double">
 -1.537181624767E+01 -1.393130141379E+01 -1.286104182867E+01 -1.241016377754E+01
 -1.138522496910E+01 -1.026934032401E+01 -9.523221603295E+00 -9.103186876169E+00
 -8.449464336845E+00 -7.511741928769E+00 -7.208220922285E+00 -6.997575745614E+00
 -6.266475732932E+00 -4.935167274317E+00 -3.599700267609E+00 -2.795421166025E+00
 -2.099985339564E+00 -1.419872918889E+00 -1.033780372815E+00 -6.611180160931E-01
 -1.231820183853E-01  4.651035362422E-01  1.185818359115E+00  1.619842411072E+00
  1.907830492936E+00  2.401335853116E+00  2.910965136217E+00  3.263258069183E+00
  3.511498604863E+00  3.777361408669E+00  4.474241859591E+00  4.762409256556E+00
  5.177222670995E+00  5.549822887709E+00  5.855063773932E+00  6.366659162360E+00
  7.023583510607E+00  7.460841457087E+00  7.816389790485E+00  8.195184020498E+00
  8.649151421371E+00  8.955636707275E+00  9.563564655102E+00  9.867164572559E+00
  1.020213225502E+01  1.076500623710E+01  1.143707412437E+01  1.158345823751E+01
  1.186920704059E+01  1.213987712034E+01  1.279841163294E+01  1.290423975577E+01
  1.327614803808E+01  1.414963749405E+01  1.435455519768E+01  1.470082240254E+01
  1.487474625306E+01  1.556412412518E+01  1.607929231088E+01  1.667621613442E+01
  1.729028838573E+01  1.763173862162E+01  1.810838962861E+01  1.833151325822E+01
  1.913317542419E+01  1.931345608455E+01  2.014923728451E+01  2.091023552612E+01
  2.128681259342E+01  2.170573436040E+01  2.203112945150E+01  2.298886655649E+01
  2.340513161995E+01  2.490137724828E+01  2.552693038199E+01  2.710469140583E+01
  2.815185984620E+01  2.863622511542E+01  2.953788049684E+01  3.049428673868E+01
  3.131908114963E+01  3.174716290078E+01  3.259243423619E+01  3.374187756212E+01
  3.431139903071E+01  3.612383124522E+01  3.681490271022E+01  3.871897802462E+01
  4.206353487175E+01  4.336166163559E+01  4.584442564671E+01  4.867263346275E+01
  4.970358071674E+01  5.201670366829E+01  5.290275689697E+01  5.339241751406E+01
  6.534236397737E+01  6.687922231729E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-268.372168                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1221.235657                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">369.291243                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">305.186124                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">70.732793                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eldau">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.690034                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2.237207                                                                                            
    </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">-230.693237                                                                                         
    </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">-703.791494                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-703.791494                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-703.791494                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-268.3721681                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">305.1861243                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">896.0121306                                                                                         
    </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">-230.6932374                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2064.7234485                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">390.4269372                                                                                         
    </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">-703.7914938                                                                                        
    </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="10" rows="3" dataType="xsd:double">
 -5.095644498563E-04  4.140210316342E-03 -4.492017882840E-03
  2.273983474959E-04 -3.123678597375E-02  7.979596589956E-03
 -5.299607599195E-04 -8.707438529089E-03  7.575692010571E-03
  2.294832966978E-04  1.316299003989E-03  5.675851782395E-03
 -6.250578882630E-05  6.690165702386E-02  3.722787200642E-01
 -2.411124285829E-05 -3.710975184789E-01 -9.375598090181E-01
  2.229204103277E+00 -1.027458645290E-01  9.722944035036E-01
 -2.229181880947E+00 -1.027772873256E-01  9.722502204975E-01
  2.318453755140E+00  7.579022869912E-02  6.754479791399E-01
 -2.318441887440E+00  7.587090346179E-02  6.754241279781E-01

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.351705683329E-04 -3.925455963313E-01  2.746874764665E+00

    </array>
   </property>
  </propertyList>
  <propertyList title="Constrained Force Summary">
  <!--Output: matrix cfa(1:3,1:na_u)-->
   <property dictRef="siesta:cforces">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa" columns="10" rows="3" dataType="xsd:double">
 -5.095644498563E-04  4.140210316342E-03 -4.492017882840E-03
  2.273983474959E-04 -3.123678597375E-02  7.979596589956E-03
 -5.299607599195E-04 -8.707438529089E-03  7.575692010571E-03
  2.294832966978E-04  1.316299003989E-03  5.675851782395E-03
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00

    </matrix>
   </property>
   <property dictRef="siesta:cftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.826435655821E-04 -3.448771518251E-02  1.673912250008E-02

    </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">
 -3.949118171808E-02  5.326340701213E-07  3.685334571504E-07
  5.325420632183E-07 -1.706700744910E-03  1.806030450925E-03
  3.684806182515E-07  1.805421082268E-03  1.112061244452E-02

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">334.037722881                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">16.0632067047                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">26.7150392926                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property title="Electric dipole" dictRef="siesta:dipol">
   <array units="siestaUnits:Debye" size="3" dataType="xsd:double">
 -0.000000000000E+00  1.516947042993E-18 -4.929588362698E-02

   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T13-54-36" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
