<?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="2023-01-19T14-00-35" />
  <metadata name="siesta:run_UUID"
   content="14a5ab90-980a-11ed-507d-393efff7afff" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="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 MD Nose test -- SZ, 100 Ry
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">md_nose
   </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">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">0.250000000000                                                                                      
   </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">false
   </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">Nose
   </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">5
   </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">600.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.Quench">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="MD.NoseMass">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_fs__2">100.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TargetTemperature">
   <scalar dataType="xsd:double" units="siestaUnits:K">600.000000000                                                                                       
   </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">1
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">2.31748107974                                                                                       
   </scalar>
  </property>
 </propertyList>
 <property dictRef="siesta:kscell">
 <!--In matrix, row (first) index is fastest-->
  <matrix units="siestaUnits:Ang" columns="3" rows="3" dataType="xsd:integer">
           1           0           0
           0           1           0
           0           0           1

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

  </array>
 </property>
 <module dictRef="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">1156
    </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">-542.323388                                                                                         
     </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">2394.980038                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-404.754677                                                                                         
     </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">-100.729490                                                                                         
     </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">23.831104                                                                                           
     </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">-722.928690                                                                                         
     </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">-2887.353881                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2945.836294                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2945.836294                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2887.3538814                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.5993406                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.3551286                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2945.8362943                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2945.8362943                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6351475                                                                                          
     </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">-2959.1926452                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2044277                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.3824408                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2953.2875004                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2953.2875004                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9905080                                                                                          
     </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">-2955.9007774                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2122541                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5928186                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2495093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2495093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2121970                                                                                          
     </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">-2955.3187340                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0110364                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3364101                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2861731                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2861731                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1385459                                                                                          
     </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">-2955.3235961                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0170256                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0844738                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3081830                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3081830                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0261935                                                                                          
     </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">-2955.3105821                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0047408                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0371413                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3094226                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3094226                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0163325                                                                                          
     </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">-2955.3100894                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0031265                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0222019                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0166020                                                                                          
     </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">-2955.3098508                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004769                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0126389                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098305                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098305                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0207242                                                                                          
     </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">-2955.3098407                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004534                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0041707                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098380                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098380                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0267198                                                                                          
     </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">-2955.3098399                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001415                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020253                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098390                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098390                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0283814                                                                                          
     </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">-2955.3098401                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001322                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006307                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0295867                                                                                          
     </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">-2955.3098397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000195                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0003768                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3098396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0295506                                                                                          
     </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">-2955.309840                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.309840                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-609.139362                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.029551                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.309840                                                                                        
     </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">
  3.039971554936E-12 -8.227260910443E-12 -9.298158500009E-13
 -3.874376270709E-12  9.568116389909E-12  2.080632730366E-12
  1.554579053721E-07 -8.183952743576E-08  3.221095506712E-07
 -1.561036103383E-07  8.248751611020E-08 -3.224307695559E-07
  3.186657050104E+00 -7.127364341430E+00 -1.946494920483E-07
  1.743046878466E-07  4.276061960429E+00 -6.532181629269E+00
 -3.186657348089E+00  2.851302800654E+00  6.532180919140E+00
 -3.186657050135E+00  7.127364341405E+00  1.947464777599E-07
 -1.741847163440E-07 -4.276061960733E+00  6.532181628778E+00
  3.186657348648E+00 -2.851302800974E+00 -6.532180918425E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  7.696504200900E-13  1.320216297790E-13  3.810786502810E-13

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.12736434143                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.49153556103                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.12736434143                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  5.702812608707E-03  1.017006452903E-02  6.657473411803E-03
  1.017006436307E-02 -1.249677988286E-02  2.976567596456E-03
  6.657473407028E-03  2.976567923812E-03 -1.509532866122E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.108121837475E-02                                                                                  
    </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">
  5.513883701958E-03  1.028420499103E-02  6.702408334063E-03
  1.028420482508E-02 -1.286059600403E-02  2.813764804567E-03
  6.702408329288E-03  2.813765131923E-03 -1.563589707799E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.113522242263E-02                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00459146                               "
     y3="   -0.00865371                               "
     z3="    0.00145742                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62342394                               "
     y3="    2.96359559                               "
     z3="    1.93839582                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31521378                               "
     y3="    1.47725121                               "
     z3="    0.96421891                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31410646                               "
     y3="   -1.47642821                               "
     z3="   -0.96205246                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83406793                               "
     y3="    0.30989868                               "
     z3="    0.96230983                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.30701292                               "
     y3="    2.19123338                               "
     z3="   -0.09401526                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78804106                               "
     y3="    1.95726378                               "
     z3="    2.04766039                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.84307780                               "
     y3="   -0.31056945                               "
     z3="   -0.97641598                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.30875656                               "
     y3="   -2.18990368                               "
     z3="    0.10200059                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.78281547                               "
     y3="   -1.94779391                               "
     z3="   -2.04449493                               " />
   </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">1156
    </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">-2955.1037793                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0192686                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2915265                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2255905                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2255905                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7916103                                                                                          
     </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">-2955.0797259                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0345573                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7324064                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.1853421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.1853421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8388811                                                                                          
     </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">-2955.2455237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0251353                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0253980                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327108                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327108                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8060462                                                                                          
     </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">-2955.2327997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003518                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0179242                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327564                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327564                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8071181                                                                                          
     </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">-2955.2328285                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007324                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022767                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327950                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327950                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8086061                                                                                          
     </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">-2955.2327963                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000972                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327957                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327957                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8085145                                                                                          
     </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">-2955.2327959                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000371                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004591                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327958                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.2327958                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8083779                                                                                          
     </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">-2955.232796                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.232796                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-609.390369                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.808378                                                                                           
     </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">
 -3.613207710216E-02  6.569583342897E-02 -1.395183744919E-02
  1.690144698986E-02 -7.182038738554E-03  9.302540329565E-03
 -4.988899543483E-01  4.093349222197E-01  1.128642162454E+00
  3.747390768010E-01 -4.206032175723E-01 -7.156096946697E-01
  3.371596588313E+00 -7.623465511546E+00  1.572064590080E-01
  3.772266881044E-02  4.600487096312E+00 -7.273294030724E+00
 -2.902288955589E+00  2.469417252739E+00  6.039568941323E+00
 -3.302050703749E+00  7.456819988088E+00  8.870960195998E-02
 -3.752429642346E-02 -4.290220055445E+00  6.832183792412E+00
  2.984704170714E+00 -2.697943078344E+00 -6.169550714357E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  8.777964416198E-03 -3.765880885829E-02  8.320722028788E-02

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.62346551155                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.57282511532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.62346551155                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  5.777071101966E-03  1.028039343318E-02  6.260453725291E-03
  1.028041402865E-02 -1.339365707306E-02  3.863446115397E-03
  6.260470386707E-03  3.863478291618E-03 -1.497994642098E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.111615220974E-02                                                                                  
    </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">
  5.588142195214E-03  1.039453389518E-02  6.305388647552E-03
  1.039455449065E-02 -1.375747319424E-02  3.700643323504E-03
  6.305405308968E-03  3.700675499726E-03 -1.552051483775E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.117015625762E-02                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="3">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00916894                               "
     y3="   -0.01728201                               "
     z3="    0.00290942                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62193030                               "
     y3="    2.96517354                               "
     z3="    1.93781685                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31756771                               "
     y3="    1.47382126                               "
     z3="    0.95984854                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31545203                               "
     y3="   -1.47218419                               "
     z3="   -0.95518608                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83290109                               "
     y3="    0.30798808                               "
     z3="    0.95522418                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.30158603                               "
     y3="    2.20001537                               "
     z3="   -0.08612838                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78667354                               "
     y3="    1.96543532                               "
     z3="    2.05370239                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.85087971                               "
     y3="   -0.30942944                               "
     z3="   -0.98329003                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.30507330                               "
     y3="   -2.19717013                               "
     z3="    0.10183540                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.77617274                               "
     y3="   -1.94663188                               "
     z3="   -2.04744912                               " />
   </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">1156
    </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">-2955.6008567                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0162249                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2373474                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3461136                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3461136                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7008001                                                                                          
     </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">-2955.2261126                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0278222                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.6212424                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3134350                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3134350                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7027988                                                                                          
     </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">-2955.3633935                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0204999                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0314475                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3525844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3525844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6969466                                                                                          
     </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">-2955.3526769                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004499                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0211798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526327                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526327                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6948319                                                                                          
     </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">-2955.3526933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008295                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029337                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526664                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526664                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6913176                                                                                          
     </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">-2955.3526696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001148                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017077                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526681                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526681                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6911802                                                                                          
     </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">-2955.3526688                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000911                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005617                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.3526686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6912030                                                                                          
     </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">-2955.352669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.352669                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-608.727998                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.691203                                                                                           
     </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">
 -7.345394401863E-02  1.362711719092E-01 -2.745689779469E-02
  3.736902248898E-02 -1.979683644659E-02  2.044353668630E-02
 -8.976634338093E-01  7.509604551952E-01  2.031191529364E+00
  6.765500214832E-01 -7.625860357850E-01 -1.288931530658E+00
  3.328221999320E+00 -7.608480852836E+00  3.025595795179E-01
  8.760989322560E-02  4.626381831615E+00 -7.561901440204E+00
 -2.533879754170E+00  2.025701854738E+00  5.308160623345E+00
 -3.192901055408E+00  7.272225676196E+00  1.709574760881E-01
 -5.506762376133E-02 -4.113424286818E+00  6.724134516820E+00
  2.619047815523E+00 -2.403725121652E+00 -5.488777035558E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.167059125536E-03 -9.647214388298E-02  1.903803576066E-01

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.60848085284                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.47651635997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.60848085284                                                                                       
     </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">
  6.027581526105E-03  9.944313971322E-03  5.657797773446E-03
  9.944325161050E-03 -1.324830562615E-02  4.511160592328E-03
  5.657814491826E-03  4.511209891631E-03 -1.380023897064E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.103832720769E-02                                                                                  
    </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">
  5.805732157731E-03  1.010618185494E-02  5.676955023881E-03
  1.010619304467E-02 -1.363107854554E-02  4.330492723040E-03
  5.676971742261E-03  4.330542022343E-03 -1.417093719929E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.108650301320E-02                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="4">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.01371783                               "
     y3="   -0.02585730                               "
     z3="    0.00435071                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.62045127                               "
     y3="    2.96674381                               "
     z3="    1.93724588                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31920583                               "
     y3="    1.47099002                               "
     z3="    0.95709794                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31625807                               "
     y3="   -1.46854809                               "
     z3="   -0.94934723                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83372681                               "
     y3="    0.30152203                               "
     z3="    0.94831911                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.29621118                               "
     y3="    2.21156792                               "
     z3="   -0.08276830                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.78378884                               "
     y3="    1.97482032                               "
     z3="    2.06292294                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.86059386                               "
     y3="   -0.30393535                               "
     z3="   -0.99006225                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.30142272                               "
     y3="   -2.20689992                               "
     z3="    0.10569603                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.76796142                               "
     y3="   -1.94690889                               "
     z3="   -2.05368975                               " />
   </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">1156
    </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">-2956.2481699                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0218654                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2044895                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6449089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6449089                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7374941                                                                                          
     </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">-2955.5566888                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0249587                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4860353                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6226268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6226268                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.6888356                                                                                          
     </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">-2955.6609966                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0172798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0323956                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6522387                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6522387                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7131786                                                                                          
     </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">-2955.6523650                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006042                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0209154                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523079                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523079                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7083686                                                                                          
     </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">-2955.6523619                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006767                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0050290                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523410                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523410                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7022735                                                                                          
     </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">-2955.6523485                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001528                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016686                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523450                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523450                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7012938                                                                                          
     </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">-2955.6523469                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001208                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007844                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7009100                                                                                          
     </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">-2955.6523462                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000236                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004132                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6523461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7009981                                                                                          
     </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">-2955.652346                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.652346                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-607.190613                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.700998                                                                                           
     </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">
 -1.284662107962E-01  2.237581129585E-01 -5.649155347716E-02
  5.774330884854E-02 -2.557692814130E-02  3.536838274489E-02
 -1.146580752826E+00  9.996243814875E-01  2.576826831987E+00
  8.694910053650E-01 -9.868831942920E-01 -1.655689051356E+00
  3.126317663100E+00 -7.200607826568E+00  3.972413673466E-01
  1.138048466988E-01  4.370487652543E+00 -7.348163778044E+00
 -2.106915796947E+00  1.539017267834E+00  4.491709341193E+00
 -2.896955104288E+00  6.689411045723E+00  2.216250408741E-01
 -7.133722621163E-02 -3.680596252594E+00  6.185203346890E+00
  2.225698812669E+00 -2.097707787532E+00 -4.740666184042E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.280054561195E-02 -1.690735285817E-01  1.069637441177E-01

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.34816377804                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.22593495396                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.34816377804                                                                                       
     </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">
  6.315846303173E-03  9.382298450505E-03  5.028114259180E-03
  9.382304113814E-03 -1.235895972436E-02  4.758177080525E-03
  5.028125099347E-03  4.758159218287E-03 -1.201042773515E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.891751862880E-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">
  6.030814363449E-03  9.645052072081E-03  5.044011506338E-03
  9.645057735389E-03 -1.290393201585E-02  4.601236828523E-03
  5.044022346504E-03  4.601218966285E-03 -1.234191087667E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.949123351353E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="5">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.01821519                               "
     y3="   -0.03434269                               "
     z3="    0.00576946                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.61899529                               "
     y3="    2.96830369                               "
     z3="    1.93668897                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31992921                               "
     y3="    1.46895656                               "
     z3="    0.95640293                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31637053                               "
     y3="   -1.46569978                               "
     z3="   -0.94482999                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83642388                               "
     y3="    0.29074679                               "
     z3="    0.94165324                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.29090554                               "
     y3="    2.22573444                               "
     z3="   -0.08380773                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.77964347                               "
     y3="    1.98512472                               "
     z3="    2.07483049                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.87204024                               "
     y3="   -0.29443790                               "
     z3="   -0.99670044                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.29781558                               "
     y3="   -2.21883105                               "
     z3="    0.11325852                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.75841940                               "
     y3="   -1.94844160                               "
     z3="   -2.06276702                               " />
   </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">1156
    </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">-2956.9600532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0322925                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2518237                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0656450                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0656450                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8990660                                                                                          
     </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">-2955.9903663                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0321149                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4120659                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0495433                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0495433                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.7973568                                                                                          
     </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">-2956.0858031                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0190032                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0267466                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0762589                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0762589                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8512151                                                                                          
     </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">-2956.0763459                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004428                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0168869                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763067                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763067                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8453967                                                                                          
     </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">-2956.0763535                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006050                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043111                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763319                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763319                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8383449                                                                                          
     </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">-2956.0763404                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001889                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013495                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763365                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763365                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8367541                                                                                          
     </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">-2956.0763378                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000969                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006896                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0763373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8364233                                                                                          
     </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">-2956.076337                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.076337                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-604.881834                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.836423                                                                                           
     </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">
 -1.768083438891E-01  3.157598818498E-01 -6.988533281111E-02
  7.332338174926E-02 -1.278233884376E-02  3.918432917145E-02
 -1.231378700910E+00  1.129528090961E+00  2.727752353215E+00
  9.299569689867E-01 -1.084730146958E+00 -1.804836950171E+00
  2.720984753996E+00 -6.301738774273E+00  4.462034879388E-01
  1.474740754946E-01  3.743545300427E+00 -6.647478280285E+00
 -1.625292960276E+00  9.506129022504E-01  3.550383352104E+00
 -2.437411676541E+00  5.680561554449E+00  3.241600829878E-01
 -1.145357691706E-01 -2.982934799011E+00  5.349131174760E+00
  1.760536749961E+00 -1.714261515548E+00 -3.891948788701E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.684847940047E-02 -2.764398446959E-01  2.266542820914E-02

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">6.64747828029                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.79516943215                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">6.64747828029                                                                                       
     </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">
  6.744348323640E-03  8.346989647891E-03  4.379639085305E-03
  8.346980293724E-03 -1.016353792622E-02  4.561447878769E-03
  4.379656021803E-03  4.561337762221E-03 -9.622474444402E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.644190971081E-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">
  6.373549697716E-03  8.753170113339E-03  4.410806640815E-03
  8.753160759172E-03 -1.099753453335E-02  4.472361255965E-03
  4.410823577313E-03  4.472251139418E-03 -1.004263090556E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.724455207768E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.01821519                               "
     y3="   -0.03434269                               "
     z3="    0.00576946                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.61899529                               "
     y3="    2.96830369                               "
     z3="    1.93668897                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.31992921                               "
     y3="    1.46895656                               "
     z3="    0.95640293                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.31637053                               "
     y3="   -1.46569978                               "
     z3="   -0.94482999                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.83642388                               "
     y3="    0.29074679                               "
     z3="    0.94165324                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.29090554                               "
     y3="    2.22573444                               "
     z3="   -0.08380773                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.77964347                               "
     y3="    1.98512472                               "
     z3="    2.07483049                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.87204024                               "
     y3="   -0.29443790                               "
     z3="   -0.99670044                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.29781558                               "
     y3="   -2.21883105                               "
     z3="    0.11325852                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.75841940                               "
     y3="   -1.94844160                               "
     z3="   -2.06276702                               " />
   </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>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-2.83642                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.778799761738E+01 -2.707571738523E+01 -2.416504670400E+01 -2.386138722967E+01
 -2.334409285859E+01 -2.303369920458E+01 -1.374030181540E+01 -1.317537471508E+01
 -1.247839905713E+01 -1.120323443447E+01 -1.106333105951E+01 -1.085707275606E+01
 -1.069989377382E+01 -1.043484704733E+01 -7.036150761308E+00 -6.725245784843E+00
 -6.364821350200E+00 -6.321181955885E+00 -6.238742974008E+00 -5.708628582617E+00
 -5.599802730556E+00 -5.561256854746E+00 -5.122207030207E+00 -4.838869538949E+00
 -4.923334541809E-01 -2.656667195960E-01  4.157874992466E-01  7.097598627391E+00
  7.211080515415E+00  9.254598225211E+00  1.013178519638E+01  1.061239433803E+01
  1.177700350599E+01  1.208016671963E+01

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-604.881834                                                                                         
    </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">1093.768139                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2293.584861                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-369.923692                                                                                         
    </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">-47.914791                                                                                          
    </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">7.739401                                                                                            
    </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">-704.656164                                                                                         
    </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">1.452912                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.623425                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.623425                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.623425                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-604.8818339                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2293.5848611                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1016.7751343                                                                                        
    </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">-704.6561645                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-4008.5903293                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1553.1898389                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1.4529124                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.6234249                                                                                       
    </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">
 -1.768083438891E-01  3.157598818498E-01 -6.988533281111E-02
  7.332338174926E-02 -1.278233884376E-02  3.918432917145E-02
 -1.231378700910E+00  1.129528090961E+00  2.727752353215E+00
  9.299569689867E-01 -1.084730146958E+00 -1.804836950171E+00
  2.720984753996E+00 -6.301738774273E+00  4.462034879388E-01
  1.474740754946E-01  3.743545300427E+00 -6.647478280285E+00
 -1.625292960276E+00  9.506129022504E-01  3.550383352104E+00
 -2.437411676541E+00  5.680561554449E+00  3.241600829878E-01
 -1.145357691706E-01 -2.982934799011E+00  5.349131174760E+00
  1.760536749961E+00 -1.714261515548E+00 -3.891948788701E+00

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.684847940047E-02 -2.764398446959E-01  2.266542820914E-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">
  9.176225442179E-02  1.135674717513E-01  5.958849346685E-02
  1.135673444804E-01 -1.382830643166E-01  6.206214754895E-02
  5.958872390145E-02  6.206064932522E-02 -1.309214627956E-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">94.7656453738                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-166.861250738                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-00-37" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
