<?xml version="1.0" encoding="UTF-8" ?>
<cml convention="CMLComp" xmlns="http://www.xml-cml.org/schema"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units"
 xmlns:xsd="http://www.w3.org/2001/XMLSchema"
 xmlns:fpx="http://www.uszla.me.uk/fpx"
 xmlns:dc="http://purl.org/dc/elements/1.1/"
 xmlns:units="http://www.uszla.me.uk/FoX/units"
 xmlns:cmlUnits="http://www.xml-cml.org/units/units"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version" content="v4.1-b4" />
  <metadata name="siesta:Arch" content="unknown" />
  <metadata name="siesta:Flags" content="mpif90 -O2 -fPIC -ftree-vectorize" />
  <metadata name="siesta:PPFlags"
   content="-DFC_HAVE_ABORT -DMPI -DCDF -DNCDF -DNCDF_4 -DSIESTA__DIAG_2STAGE" />
  <metadata name="siesta:StartTime" content="2023-01-19T14-04-24" />
  <metadata name="siesta:run_UUID"
   content="9d2891d0-980a-11ed-6433-ec4dff7f8588" />
  <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="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62492416                               "
     y3="    2.96201489                               "
     z3="    1.93897843                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31246208                               "
     y3="    1.48100745                               "
     z3="    0.96948921                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31246208                               "
     y3="   -1.48100745                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83725318                               "
     y3="    0.30724521                               "
     z3="    0.96948921                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31246208                               "
     y3="    2.18520607                               "
     z3="   -0.10625602                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78767098                               "
     y3="    1.95057107                               "
     z3="    2.04523445                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.83725318                               "
     y3="   -0.30724521                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31246208                               "
     y3="   -2.18520607                               "
     z3="    0.10625602                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.78767098                               "
     y3="   -1.95057107                               "
     z3="   -2.04523445                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  1.072954795843E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  7.154523272497E+00  7.995998757856E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  7.154523272497E+00  3.198799560862E+00  7.328279300426E+00

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">MgCo3 R-3c test -- SZ, 100 Ry
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">mgco3
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">4
   </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">Verlet
   </scalar>
  </parameter>
  <parameter name="MD.InitialTimeStep">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </parameter>
  <parameter name="MD.FinalTimeStep">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">2
   </scalar>
  </parameter>
  <parameter name="MD.LengthTimeStep">
   <scalar dataType="xsd:double" units="siestaUnits:fs">1.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.InitialTemperature">
   <scalar dataType="xsd:double" units="siestaUnits:K">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.Quench">
   <scalar dataType="xsd:boolean">false
   </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">154
   </scalar>
  </property>
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  <kpoint coords="  0.30674100  0.08101648  3.23762191" weight="  0.00680272" />
  <kpoint coords="  0.32068378  0.08725032  3.36418680" weight="  0.00680272" />
  <kpoint coords="  0.33462655  0.09348416  3.49075169" weight="  0.00340136" />
  <kpoint coords="  0.12548496 -0.11227929  1.64127813" weight="  0.00340136" />
  <kpoint coords="  0.13942773 -0.10604545  1.76784301" weight="  0.00680272" />
  <kpoint coords="  0.15337050 -0.09981161  1.89440790" weight="  0.00680272" />
  <kpoint coords="  0.16731327 -0.09357777  2.02097279" weight="  0.00680272" />
  <kpoint coords="  0.18125605 -0.08734394  2.14753768" weight="  0.00680272" />
  <kpoint coords="  0.19519882 -0.08111010  2.27410257" weight="  0.00680272" />
  <kpoint coords="  0.20914159 -0.07487626  2.40066746" weight="  0.00680272" />
  <kpoint coords="  0.22308437 -0.06864242  2.52723235" weight="  0.00680272" />
  <kpoint coords="  0.23702714 -0.06240859  2.65379724" weight="  0.00680272" />
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  <kpoint coords="  0.40434041  0.01239746  4.17257592" weight="  0.00680272" />
  <kpoint coords="  0.41828319  0.01863130  4.29914081" weight="  0.00340136" />
  <kpoint coords="  0.20914159 -0.18713214  2.44966724" weight="  0.00340136" />
  <kpoint coords="  0.22308437 -0.18089831  2.57623213" weight="  0.00680272" />
  <kpoint coords="  0.23702714 -0.17466447  2.70279702" weight="  0.00680272" />
  <kpoint coords="  0.25096991 -0.16843063  2.82936191" weight="  0.00680272" />
  <kpoint coords="  0.26491268 -0.16219679  2.95592680" weight="  0.00680272" />
  <kpoint coords="  0.27885546 -0.15596296  3.08249169" weight="  0.00680272" />
  <kpoint coords="  0.29279823 -0.14972912  3.20905658" weight="  0.00680272" />
  <kpoint coords="  0.30674100 -0.14349528  3.33562147" weight="  0.00680272" />
  <kpoint coords="  0.32068378 -0.13726144  3.46218636" weight="  0.00680272" />
  <kpoint coords="  0.33462655 -0.13102761  3.58875125" weight="  0.00680272" />
  <kpoint coords="  0.34856932 -0.12479377  3.71531614" weight="  0.00680272" />
  <kpoint coords="  0.36251209 -0.11855993  3.84188103" weight="  0.00680272" />
  <kpoint coords="  0.37645487 -0.11232609  3.96844592" weight="  0.00680272" />
  <kpoint coords="  0.39039764 -0.10609226  4.09501081" weight="  0.00680272" />
  <kpoint coords="  0.40434041 -0.09985842  4.22157570" weight="  0.00680272" />
  <kpoint coords="  0.41828319 -0.09362458  4.34814059" weight="  0.00680272" />
  <kpoint coords="  0.43222596 -0.08739074  4.47470548" weight="  0.00680272" />
  <kpoint coords="  0.44616873 -0.08115691  4.60127037" weight="  0.00680272" />
  <kpoint coords="  0.46011150 -0.07492307  4.72783526" weight="  0.00680272" />
  <kpoint coords="  0.47405428 -0.06868923  4.85440015" weight="  0.00680272" />
  <kpoint coords="  0.48799705 -0.06245539  4.98096504" weight="  0.00680272" />
  <kpoint coords="  0.50193982 -0.05622156  5.10752993" weight="  0.00340136" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">16.2223675582                                                                                       
   </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">
          -7           0           7
           0          -7           7
           0           0           6

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

  </array>
 </property>
 <module dictRef="MD" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62492416                               "
     y3="    2.96201489                               "
     z3="    1.93897843                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31246208                               "
     y3="    1.48100745                               "
     z3="    0.96948921                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31246208                               "
     y3="   -1.48100745                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83725318                               "
     y3="    0.30724521                               "
     z3="    0.96948921                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31246208                               "
     y3="    2.18520607                               "
     z3="   -0.10625602                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78767098                               "
     y3="    1.95057107                               "
     z3="    2.04523445                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.83725318                               "
     y3="   -0.30724521                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31246208                               "
     y3="   -2.18520607                               "
     z3="    0.10625602                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.78767098                               "
     y3="   -1.95057107                               "
     z3="   -2.04523445                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677830000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161770E+00  4.231298634686E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161770E+00  1.692731155219E+00  3.877956855362E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.677830                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.677830                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.677830                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">48.179000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">48.179000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">48.179000                                                                                           
   </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">34
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">9610
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          32          32          32

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">112.857281431                                                                                       
    </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">-559.103011                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5228.674091                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1092.439512                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2369.588200                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-394.299670                                                                                         
     </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">-90.110602                                                                                          
     </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">20.800222                                                                                           
     </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">-719.553827                                                                                         
     </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">-2906.062356                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.810256                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.810256                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2906.0623563                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.7525799                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.6132852                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.8102565                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.8102565                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7506665                                                                                          
     </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">-2955.5169863                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0674202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.5157685                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2952.7613219                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2952.7613219                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8308850                                                                                          
     </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">-2958.9486012                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3033921                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8868077                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4573057                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4573057                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0583468                                                                                          
     </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">-2957.4903300                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0041624                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8111328                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4740850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4740850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0438577                                                                                          
     </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">-2957.6278458                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0324567                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0427838                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5674522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5674522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7535803                                                                                          
     </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">-2957.5675685                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0023956                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0224477                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5675772                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5675772                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7544102                                                                                          
     </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">-2957.5677803                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004167                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0173851                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5676804                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5676804                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7596090                                                                                          
     </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">-2957.5679019                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011857                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018452                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5678059                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5678059                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7735150                                                                                          
     </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">-2957.5678071                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000955                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006422                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5678066                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5678066                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7745927                                                                                          
     </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">-2957.567807                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.567807                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-619.124162                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.774593                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.567807                                                                                        
     </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">
  1.000262463420E-12 -1.416807814384E-11  9.260511707142E-13
 -4.631267759222E-12  9.863938504608E-12 -3.371039103070E-12
  1.043299264165E-07  4.512574846657E-07 -3.811914627131E-07
 -1.041901475717E-07 -4.509159807163E-07  3.812591466349E-07
  3.222487636557E+00 -7.207504412726E+00 -2.079112911421E-07
  1.380174110610E-07  4.324141294272E+00 -6.605628446429E+00
 -3.222487867173E+00  2.883362862806E+00  6.605628730611E+00
 -3.222487636564E+00  7.207504412724E+00  2.080185016607E-07
 -1.378794940253E-07 -4.324141294332E+00  6.605628445501E+00
  3.222487866905E+00 -2.883362863081E+00 -6.605628729854E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.558263663075E-13  9.812418429520E-13  1.440106210238E-12

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.20750441273                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.53079416846                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.20750441273                                                                                       
     </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">
  4.072927095082E-03  8.134573487796E-03  5.325010934125E-03
  8.134573322965E-03 -1.048410425081E-02  2.380822340223E-03
  5.325010913793E-03  2.380822660757E-03 -1.256256581763E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.937205088784E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  4.072927095082E-03  8.134573487796E-03  5.325010934125E-03
  8.134573322965E-03 -1.048410425081E-02  2.380822340223E-03
  5.325010913793E-03  2.380822660757E-03 -1.256256581763E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.937205088784E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="   -0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62492416                               "
     y3="    2.96201489                               "
     z3="    1.93897843                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31246208                               "
     y3="    1.48100745                               "
     z3="    0.96948921                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31246208                               "
     y3="   -1.48100745                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83821782                               "
     y3="    0.30508768                               "
     z3="    0.96948921                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31246208                               "
     y3="    2.18650048                               "
     z3="   -0.10823338                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78670634                               "
     y3="    1.95143419                               "
     z3="    2.04721181                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.83821782                               "
     y3="   -0.30508768                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31246208                               "
     y3="   -2.18650048                               "
     z3="    0.10823338                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.78670634                               "
     y3="   -1.95143419                               "
     z3="   -2.04721181                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677830000000E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161770E+00  4.231298634686E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161770E+00  1.692731155219E+00  3.877956855362E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.677830                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.677830                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.677830                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">48.179000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">48.179000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">48.179000                                                                                           
   </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">34
    </scalar>
   </property>
   <property title="Number of non-zeros" dictRef="siesta:nnz">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">9610
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          32          32          32

    </array>
   </property>
   <property title="Requested Cut-Off" dictRef="siesta:g2max">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
    </scalar>
   </property>
   <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">112.857281431                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8615895                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0057186                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0424117                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6780267                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6780267                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8269868                                                                                          
     </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">-2957.6768483                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0052700                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0492741                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6779425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6779425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8090269                                                                                          
     </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">-2957.6786153                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0028509                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0033413                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783730                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783730                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8183636                                                                                          
     </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">-2957.6783750                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000324                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026994                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783740                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783740                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8180053                                                                                          
     </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">-2957.6783757                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000354                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019506                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783749                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783749                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8175650                                                                                          
     </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">-2957.6783760                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000329                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012775                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783755                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783755                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8171822                                                                                          
     </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">-2957.6783760                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000297                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007283                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783758                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6783758                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8168998                                                                                          
     </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">-2957.678376                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.678376                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-618.669376                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.816900                                                                                           
     </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">
  8.755280526706E-11  5.067300047023E-11  3.353754994932E-11
 -2.566538952044E-11  3.144174142182E-12  6.999388852154E-11
  1.404140909197E-08 -7.485447982219E-09 -3.963507250144E-07
 -1.401407386264E-08  8.802150574579E-09  3.969798440845E-07
  3.143649287505E+00 -7.031172585383E+00  7.165841117439E-08
  5.801465456305E-08  4.218351188842E+00 -6.444021277407E+00
 -3.143649427586E+00  2.812820883168E+00  6.444022054355E+00
 -3.143649287488E+00  7.031172585638E+00 -7.181837018809E-08
 -5.777092126006E-08 -4.218351184422E+00  6.444021276751E+00
  3.143649427235E+00 -2.812820883547E+00 -6.444022053755E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.365583446641E-13  5.666361927440E-09  5.170395200404E-10

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.03117258564                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.44441314789                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.03117258564                                                                                       
     </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">
  4.126873215731E-03  7.975930397469E-03  5.221160951915E-03
  7.975930231585E-03 -1.014626370694E-02  2.334391434867E-03
  5.221160896645E-03  2.334391076739E-03 -1.218418974949E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.899163020160E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  4.126873215731E-03  7.975930397469E-03  5.221160951915E-03
  7.975930231585E-03 -1.014626370694E-02  2.334391434867E-03
  5.221160896645E-03  2.334391076739E-03 -1.218418974949E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.899163020160E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="   -0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62492416                               "
     y3="    2.96201489                               "
     z3="    1.93897843                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31246208                               "
     y3="    1.48100745                               "
     z3="    0.96948921                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31246208                               "
     y3="   -1.48100745                               "
     z3="   -0.96948921                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83821782                               "
     y3="    0.30508768                               "
     z3="    0.96948921                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31246208                               "
     y3="    2.18650048                               "
     z3="   -0.10823338                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78670634                               "
     y3="    1.95143419                               "
     z3="    2.04721181                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.83821782                               "
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 -1.177937411338E+01 -1.159173092961E+01 -1.131372484364E+01 -1.122925075122E+01
 -1.072551534267E+01 -1.070271455281E+01 -7.612069486976E+00 -7.545324505933E+00
 -6.911494598730E+00 -6.808246595803E+00 -6.344104641728E+00 -6.205838695579E+00
 -5.877127229675E+00 -5.814397501077E+00 -5.264100211394E+00 -5.227421652632E+00
  5.704440859075E-02  1.664594446597E-01  4.141449874237E+00  4.205592142638E+00
  8.240560180771E+00  8.276481630638E+00  1.134141581473E+01  1.144863546797E+01
  1.199979043457E+01  1.210674157326E+01

     </array>
    </property>
    <kpoint coords="  0.43222596 -0.08739074  4.47470548" weight="  0.00680272" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.784826560572E+01 -2.775063203745E+01 -2.427314692848E+01 -2.414039094009E+01
 -2.398686891277E+01 -2.394482903788E+01 -1.334456392438E+01 -1.299124279522E+01
 -1.174054503264E+01 -1.165534248355E+01 -1.143810949484E+01 -1.119809529481E+01
 -1.083372163189E+01 -1.056001123205E+01 -7.693213261156E+00 -7.672415300156E+00
 -6.894219418040E+00 -6.712198696684E+00 -6.464080227894E+00 -6.115469774840E+00
 -5.974087381042E+00 -5.796126499001E+00 -5.202536027354E+00 -5.199467124525E+00
  1.112703928288E-01  1.815007174900E-01  3.568794562370E+00  4.849231411070E+00
  7.890065204253E+00  8.538538893702E+00  1.126895933570E+01  1.153918380434E+01
  1.195339023976E+01  1.214485157917E+01

     </array>
    </property>
    <kpoint coords="  0.44616873 -0.08115691  4.60127037" weight="  0.00680272" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.783228839370E+01 -2.773937176627E+01 -2.428096484651E+01 -2.414037141556E+01
 -2.402633718018E+01 -2.397408932880E+01 -1.313989632380E+01 -1.262773050044E+01
 -1.179375728216E+01 -1.178260488687E+01 -1.169003883421E+01 -1.116693965451E+01
 -1.074063618191E+01 -1.046636950208E+01 -7.986834838590E+00 -7.936866700900E+00
 -6.827556626761E+00 -6.731342115086E+00 -6.600906923133E+00 -6.167210832369E+00
 -6.003093390359E+00 -5.802260265457E+00 -5.076515917126E+00 -5.064856146793E+00
  2.077668475530E-01  3.099296939434E-01  3.687362629028E+00  4.935581711321E+00
  7.783025256516E+00  8.416779872774E+00  1.121958773936E+01  1.145640533213E+01
  1.203464913542E+01  1.219000823658E+01

     </array>
    </property>
    <kpoint coords="  0.46011150 -0.07492307  4.72783526" weight="  0.00680272" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.778161169619E+01 -2.775627369374E+01 -2.425285323537E+01 -2.423563714622E+01
 -2.401457739701E+01 -2.400404575723E+01 -1.264487710403E+01 -1.233328800393E+01
 -1.198453170119E+01 -1.188065299913E+01 -1.177959024754E+01 -1.139393583522E+01
 -1.062841255766E+01 -1.048943853806E+01 -8.106504308462E+00 -8.071767003104E+00
 -6.895749485614E+00 -6.796725064240E+00 -6.574752995071E+00 -6.377117633340E+00
 -5.959996334313E+00 -5.853583621277E+00 -4.954084796747E+00 -4.943589416508E+00
  3.460065300223E-01  3.658427270726E-01  4.317773978703E+00  4.548096695634E+00
  7.926835357047E+00  8.024178855172E+00  1.121831958915E+01  1.129403111967E+01
  1.216365625799E+01  1.220581722083E+01

     </array>
    </property>
    <kpoint coords="  0.47405428 -0.06868923  4.85440015" weight="  0.00680272" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.777461464393E+01 -2.774374341267E+01 -2.428485801928E+01 -2.427240108794E+01
 -2.400261789584E+01 -2.398078778154E+01 -1.246302842090E+01 -1.227975607237E+01
 -1.202884251288E+01 -1.191775900585E+01 -1.162985552602E+01 -1.155633483169E+01
 -1.057933060975E+01 -1.055177068665E+01 -8.160520622271E+00 -8.026389243087E+00
 -6.937751966699E+00 -6.826067528645E+00 -6.609212831955E+00 -6.476247462207E+00
 -5.905324120458E+00 -5.871228706635E+00 -4.938045698879E+00 -4.914456500792E+00
  3.352908226048E-01  4.466847564315E-01  4.544108939222E+00  4.714454626152E+00
  7.783756707786E+00  7.827373291746E+00  1.120322967387E+01  1.124720904398E+01
  1.217138327053E+01  1.223267437673E+01

     </array>
    </property>
    <kpoint coords="  0.48799705 -0.06245539  4.98096504" weight="  0.00680272" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.779862125329E+01 -2.773583661985E+01 -2.432797739480E+01 -2.423572976096E+01
 -2.400889292024E+01 -2.391940643937E+01 -1.295198587640E+01 -1.247931456503E+01
 -1.210372474044E+01 -1.174020908665E+01 -1.140318543736E+01 -1.122770277263E+01
 -1.060862540568E+01 -1.055304557579E+01 -8.171070304339E+00 -7.806566397555E+00
 -7.058379732537E+00 -6.822292264461E+00 -6.658988255102E+00 -6.282567313835E+00
 -5.929906261132E+00 -5.767467981082E+00 -5.056094659862E+00 -4.990703848963E+00
  1.543151788681E-01  5.205336126026E-01  4.540484083831E+00  4.728928393272E+00
  7.674128092956E+00  7.982914816432E+00  1.115004494343E+01  1.137498326200E+01
  1.202840053631E+01  1.227121978324E+01

     </array>
    </property>
    <kpoint coords="  0.50193982 -0.05622156  5.10752993" weight="  0.00340136" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.785049236369E+01 -2.772514905356E+01 -2.429516063718E+01 -2.419657609225E+01
 -2.401772070549E+01 -2.388393552421E+01 -1.321961084069E+01 -1.284787885235E+01
 -1.219137349746E+01 -1.153970442558E+01 -1.138654998586E+01 -1.096468774268E+01
 -1.068312587670E+01 -1.064789319385E+01 -7.880221056036E+00 -7.516463378392E+00
 -7.131064866733E+00 -6.724846883190E+00 -6.648181601038E+00 -6.125431343028E+00
 -5.932983690896E+00 -5.705876514599E+00 -5.232886665869E+00 -5.103745153085E+00
 -1.757661858169E-02  4.358165641752E-01  4.184630035622E+00  4.497126032147E+00
  8.064513017557E+00  8.182077563195E+00  1.117329912541E+01  1.153782430717E+01
  1.186913120178E+01  1.225231330812E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-618.669376                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">5228.674091                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1092.574214                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2282.017684                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-363.882066                                                                                         
    </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">-42.646537                                                                                          
    </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">7.266693                                                                                            
    </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">-704.334274                                                                                         
    </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">0.109231                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.569145                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.569144                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.569144                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-618.6693763                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2282.0176838                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1029.3377004                                                                                        
    </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">-704.3342736                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4036.3609259                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1528.3385605                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.1092314                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5691444                                                                                       
    </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">
  8.755280526706E-11  5.067300047023E-11  3.353754994932E-11
 -2.566538952044E-11  3.144174142182E-12  6.999388852154E-11
  1.404140909197E-08 -7.485447982219E-09 -3.963507250144E-07
 -1.401407386264E-08  8.802150574579E-09  3.969798440845E-07
  3.143649287505E+00 -7.031172585383E+00  7.165841117439E-08
  5.801465456305E-08  4.218351188842E+00 -6.444021277407E+00
 -3.143649427586E+00  2.812820883168E+00  6.444022054355E+00
 -3.143649287488E+00  7.031172585638E+00 -7.181837018809E-08
 -5.777092126006E-08 -4.218351184422E+00  6.444021276751E+00
  3.143649427235E+00 -2.812820883547E+00 -6.444022053755E+00

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -6.365583446641E-13  5.666361927440E-09  5.170395200404E-10

    </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">
  5.614941159859E-02  1.085189138019E-01  7.103807167957E-02
  1.085189115449E-01 -1.380480347438E-01  3.176126298451E-02
  7.103807092757E-02  3.176125811190E-02 -1.657756488936E-01

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">93.1663402676                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">132.274073570                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-208.947504627                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-04-46" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
