<?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="2023-01-19T14-37-44" />
  <metadata name="siesta:run_UUID"
   content="4535f990-980f-11ed-4dcd-97f9ffdd3360" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        12" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.04314055                               "
     y3="   -0.08092975                               "
     z3="    0.01370953                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.61106458                               "
     y3="    2.97758996                               "
     z3="    1.93406053                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.30743796                               "
     y3="    1.47445341                               "
     z3="    0.98815538                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.30472108                               "
     y3="   -1.46514510                               "
     z3="   -0.94449260                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.87417430                               "
     y3="    0.17508520                               "
     z3="    0.90907718                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.26187853                               "
     y3="    2.33812794                               "
     z3="   -0.15112179                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.74240300                               "
     y3="    2.05095305                               "
     z3="    2.17421708                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.95952104                               "
     y3="   -0.19245997                               "
     z3="   -1.03133797                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27845953                               "
     y3="   -2.31083320                               "
     z3="    0.20349132                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.68856328                               "
     y3="   -1.97128259                               "
     z3="   -2.14725094                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  1.072954795800E+01  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  7.154523272000E+00  7.995998758000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  7.154523272000E+00  3.198799561000E+00  7.328279300000E+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 Verlet test -- SZ, 100 Ry
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">md_verlet
   </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">Verlet
   </scalar>
  </parameter>
  <parameter name="MD.InitialTimeStep">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </parameter>
  <parameter name="MD.FinalTimeStep">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">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.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">2.31748107967                                                                                       
   </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="    0.04314055                               "
     y3="   -0.08092975                               "
     z3="    0.01370953                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.61106458                               "
     y3="    2.97758996                               "
     z3="    1.93406053                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.30743796                               "
     y3="    1.47445341                               "
     z3="    0.98815538                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.30472108                               "
     y3="   -1.46514510                               "
     z3="   -0.94449260                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.87417430                               "
     y3="    0.17508520                               "
     z3="    0.90907718                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.26187853                               "
     y3="    2.33812794                               "
     z3="   -0.15112179                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.74240300                               "
     y3="    2.05095305                               "
     z3="    2.17421708                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.95952104                               "
     y3="   -0.19245997                               "
     z3="   -1.03133797                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27845953                               "
     y3="   -2.31083320                               "
     z3="    0.20349132                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.68856328                               "
     y3="   -1.97128259                               "
     z3="   -2.14725094                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677829999771E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  4.231298634762E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  1.692731155291E+00  3.877956855136E+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">112.857281441                                                                                       
    </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">-498.608004                                                                                         
     </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">1100.366698                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2360.313940                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-390.210781                                                                                         
     </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">-98.287349                                                                                          
     </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">27.572488                                                                                           
     </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">-715.122786                                                                                         
     </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">-2892.609180                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2944.041882                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2944.041882                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2892.6091805                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.5301307                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.8909467                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2944.0418818                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2944.0418818                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.5527728                                                                                          
     </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">-2963.6486252                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2854179                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.2248445                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.7577707                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.7577707                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.9523413                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4406223                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1882531                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.6691220                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.1982990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.1982990                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8255627                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2923011                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0165481                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3206995                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2516618                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2516618                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7935836                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2902589                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0122096                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2102440                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2723406                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2723406                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7386688                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2853109                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0141912                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0353334                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2791964                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2791964                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6746605                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2796419                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019759                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0146367                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794632                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794632                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6664094                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2795061                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005321                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0063412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6665059                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794996                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002184                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0042362                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794946                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794946                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6670990                                                                                          
     </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">-2957.2794993                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001223                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015405                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794971                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794971                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6680789                                                                                          
     </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">-2957.2794975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000480                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005489                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794973                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.2794973                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6685931                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.279497                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.279497                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-585.631766                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.668593                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.279497                                                                                        
     </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">
 -3.847946539015E-01  1.175631997333E+00  7.312365374343E-03
  1.942396392708E-01 -2.038850975630E-02  2.382282112468E-01
 -1.370343860257E-01  5.138562419820E-01  9.628721434735E-02
 -6.138819613882E-03 -5.439957748523E-01 -6.831445208630E-01
 -8.061363801959E-01  1.479877063051E+00  9.449559861226E-01
  3.896858799556E-01 -2.156744625727E+00 -2.797942725730E-01
  4.464941416692E-01 -1.046407824796E+00 -8.200583806420E-01
  7.235103127513E-01 -1.585041994036E+00  4.758295328294E-01
 -3.054625855959E-01  1.649003719378E+00 -7.874080671171E-01
 -5.526207099986E-01  2.859164962913E-01  8.035300692488E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.382575616845E-01 -2.482932111331E-01 -4.261862025724E-03

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.15674462573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.836436780654                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.15674462573                                                                                       
     </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">
  8.354043413041E-03  6.303247416374E-04  1.076391318763E-03
  6.303357635678E-04  6.395366351768E-03  5.007126778148E-04
  1.076363594450E-03  5.007741779732E-04  5.716210994767E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.101089616044E-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">
  7.648045834607E-03  1.609648914510E-03  1.274784863226E-03
  1.609659936441E-03  4.238043212984E-03  8.917025764796E-04
  1.274757138913E-03  8.917640766381E-04  4.203287730887E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.794732268342E-03                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.04683227                               "
     y3="   -0.08744915                               "
     z3="    0.01498534                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.60994930                               "
     y3="    2.97912360                               "
     z3="    1.93386146                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.30399323                               "
     y3="    1.47749684                               "
     z3="    0.99598196                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.30195187                               "
     y3="   -1.46708377                               "
     z3="   -0.94741102                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.88072232                               "
     y3="    0.15467947                               "
     z3="    0.90533156                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.25772976                               "
     y3="    2.35585025                               "
     z3="   -0.16646182                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.73607333                               "
     y3="    2.06070054                               "
     z3="    2.19138709                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.97424579                               "
     y3="   -0.17484781                               "
     z3="   -1.03610506                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27578675                               "
     y3="   -2.32519232                               "
     z3="    0.22018192                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.67696210                               "
     y3="   -1.97549785                               "
     z3="   -2.16196255                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677829999771E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  4.231298634762E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  1.692731155291E+00  3.877956855136E+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">112.857281441                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8681733                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0592223                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5473494                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.9578276                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.9578276                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4925647                                                                                          
     </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">-2956.1043327                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0908313                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6474509                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.7337453                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.7337453                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5665755                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.1003251                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0605186                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0477478                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0144549                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0144549                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5099065                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148702                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011919                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0318767                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0146900                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0146900                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5061037                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0149376                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009263                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0144922                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148196                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148196                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5014565                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148808                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006694                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019219                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148532                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4981262                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148539                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000569                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007099                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148536                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.0148536                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4979609                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.014854                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.014854                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-582.947384                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.497961                                                                                           
     </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">
 -4.076709564689E-01  1.350178196199E+00  3.999810278785E-02
  2.258661159220E-01 -3.244996396035E-02  2.789589547776E-01
  1.484341375919E-02  3.732982609390E-01 -2.539495982877E-01
 -1.505482886141E-01 -4.528621215540E-01 -4.991260709765E-01
 -1.235406415806E+00  2.396205803450E+00  1.049190667455E+00
  4.383325357738E-01 -2.933923420356E+00  3.369459943602E-01
  6.893074538937E-01 -1.253498397609E+00 -1.353929330566E+00
  1.104686429869E+00 -2.481227154715E+00  4.076027734517E-01
 -3.246248703477E-01  2.165482802423E+00 -1.482796514777E+00
 -8.324167468453E-01  5.503882399147E-01  1.404166791176E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.776313288647E-01 -3.184077552693E-01 -7.293823059913E-02

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.93392342036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.17568998177                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.93392342036                                                                                       
     </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">
  8.386260813089E-03 -4.506994086657E-04  6.294917807962E-04
 -4.507834586676E-04  8.334846161658E-03  6.892134689258E-05
  6.294878600733E-04  6.887835470344E-05  7.471621834559E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.119499608398E-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">
  7.714658265660E-03  4.636849541171E-04  8.234032350049E-04
  4.636009041151E-04  6.345597510085E-03  4.490162921313E-04
  8.233993142819E-04  4.489732999422E-04  5.980548754694E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.989912428751E-03                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="3">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.05036336                               "
     y3="   -0.09343653                               "
     z3="    0.01627691                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.60892302                               "
     y3="    2.98064445                               "
     z3="    1.93377232                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.30056034                               "
     y3="    1.48083800                               "
     z3="    1.00360600                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.29930273                               "
     y3="   -1.46938364                               "
     z3="   -0.95072755                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.88653071                               "
     y3="    0.13570832                               "
     z3="    0.90221409                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.25384341                               "
     y3="    2.37181605                               "
     z3="   -0.18160013                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.73015634                               "
     y3="    2.06969757                               "
     z3="    2.20774651                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.98830918                               "
     y3="   -0.15872114                               "
     z3="   -1.04062813                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27330831                               "
     y3="   -2.33825499                               "
     z3="    0.23598478                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.66585928                               "
     y3="   -1.97938360                               "
     z3="   -2.17583351                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677829999771E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  4.231298634762E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  1.692731155291E+00  3.877956855136E+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">112.857281441                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4047622                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0559958                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5325600                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6213576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6213576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3239809                                                                                          
     </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">-2955.7492153                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0912422                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.6358645                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.3891065                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.3891065                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4062476                                                                                          
     </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">-2956.7600780                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0616829                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0460352                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6746293                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6746293                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3432887                                                                                          
     </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">-2956.6750178                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011523                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0308998                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6748476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6748476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3396995                                                                                          
     </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">-2956.6750844                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008896                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0139797                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6749722                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6749722                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3354461                                                                                          
     </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">-2956.6750289                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006184                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0022852                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6750035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6750035                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3325483                                                                                          
     </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">-2956.6750044                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000650                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006516                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6750041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.6750041                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3323608                                                                                          
     </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">-2956.675004                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.675004                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-580.603976                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.332361                                                                                           
     </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">
 -4.385619484065E-01  1.524368668940E+00  9.260121716914E-02
  2.565020265280E-01 -4.487145757858E-02  3.215965511790E-01
  1.372986767491E-01  2.487700292661E-01 -5.253161206419E-01
 -2.730311461824E-01 -3.855542432925E-01 -3.468983422941E-01
 -1.570166453374E+00  3.131293630254E+00  1.096417269742E+00
  4.536329229190E-01 -3.562899397664E+00  8.321599769919E-01
  8.736092058148E-01 -1.362330622546E+00 -1.792029600830E+00
  1.377316817229E+00 -3.132966924028E+00  3.523560047099E-01
 -3.317444909509E-01  2.558080077217E+00 -2.081805180565E+00
 -1.030322591210E+00  7.630064804312E-01  1.846416290819E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.454669808850E-01 -2.631037590002E-01 -2.045019337206E-01

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.56289939766                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.46252105997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.56289939766                                                                                       
     </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">
  8.259716678563E-03 -1.278230826914E-03  2.811085597540E-04
 -1.278317346969E-03  9.624132811550E-03 -3.387179634579E-04
  2.810993920605E-04 -3.387478866022E-04  8.770742993143E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.131659945799E-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">
  7.644289323101E-03 -4.669383149901E-04  4.579273792327E-04
 -4.670248350451E-04  7.894508446766E-03  7.030395082984E-06
  4.579182115392E-04  7.000471938716E-06  7.371676644499E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.113165932720E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="4">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.05372164                               "
     y3="   -0.09882325                               "
     z3="    0.01760497                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.60799781                               "
     y3="    2.98214762                               "
     z3="    1.93380990                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.29723697                               "
     y3="    1.48437758                               "
     z3="    1.01081105                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.29687136                               "
     y3="   -1.47199102                               "
     z3="   -0.95432076                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.89139907                               "
     y3="    0.11861185                               "
     z3="    0.89975302                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.25022865                               "
     y3="    2.38564878                               "
     z3="   -0.19624023                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.72476237                               "
     y3="    2.07787899                               "
     z3="    2.22303307                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -4.00154798                               "
     y3="   -0.14447014                               "
     z3="   -1.04494024                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27102849                               "
     y3="   -2.34978616                               "
     z3="    0.25054128                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.65537331                               "
     y3="   -1.98281254                               "
     z3="   -2.18859903                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677829999771E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  4.231298634762E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  1.692731155291E+00  3.877956855136E+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">112.857281441                                                                                       
    </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">-2956.9147007                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0513761                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4974862                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2510366                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2510366                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7105560                                                                                          
     </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">-2955.4256128                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0886777                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.5580779                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0285548                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.0285548                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2589771                                                                                          
     </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">-2956.3765289                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0608011                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0429658                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2977991                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2977991                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7292335                                                                                          
     </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">-2956.2981402                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0010003                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0288973                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2979877                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2979877                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7258629                                                                                          
     </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">-2956.2982046                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008640                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0121960                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2981026                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2981026                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7218019                                                                                          
     </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">-2956.2981461                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005165                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0024457                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2981269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2981269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7194413                                                                                          
     </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">-2956.2981279                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000735                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006414                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2981275                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.2981275                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7192723                                                                                          
     </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">-2956.298127                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.298127                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-578.601621                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.719272                                                                                           
     </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">
 -4.537326594884E-01  1.672064780353E+00  1.334233865872E-01
  2.773695491525E-01 -6.212697781910E-02  3.707077496977E-01
  2.162466739242E-01  1.434285831102E-01 -7.056737407287E-01
 -3.711651941095E-01 -3.279990317981E-01 -2.155516569248E-01
 -1.815536504682E+00  3.662626068668E+00  1.142877353679E+00
  4.577989327318E-01 -4.072287011674E+00  1.277989516791E+00
  1.065394783399E+00 -1.459853426882E+00 -2.204433833425E+00
  1.618528110115E+00 -3.684772348243E+00  3.031591285517E-01
 -3.460842231087E-01  2.882354388169E+00 -2.555391091959E+00
 -1.182644231046E+00  9.201869070978E-01  2.253225852683E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.338247631126E-01 -3.263780690178E-01 -1.996673350482E-01

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.07228701167                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.70522117836                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.07228701167                                                                                       
     </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">
  8.051805464488E-03 -1.943996527144E-03 -4.861363657760E-05
 -1.944089154825E-03  1.062293556100E-02 -7.312769864932E-04
 -4.862516148989E-05 -7.312940400129E-04  1.002374115835E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.141755707247E-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">
  7.507642041267E-03 -1.260838002659E-03  1.010073458132E-04
 -1.260930630340E-03  9.207092031144E-03 -4.349082314544E-04
  1.009958209009E-04 -4.349252849741E-04  8.767900048974E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.125871075663E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="MD" role="step" serial="5">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.05690113                               "
     y3="   -0.10355112                               "
     z3="    0.01898560                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.60718189                               "
     y3="    2.98362631                               "
     z3="    1.93399355                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.29408606                               "
     y3="    1.48803156                               "
     z3="    1.01745326                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.29473603                               "
     y3="   -1.47486002                               "
     z3="   -0.95808588                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.89518048                               "
     y3="    0.10370816                               "
     z3="    0.89797619                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.24688796                               "
     y3="    2.39704348                               "
     z3="   -0.21011521                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.72000624                               "
     y3="    2.08518641                               "
     z3="    2.23699985                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -4.01381778                               "
     y3="   -0.13242518                               "
     z3="   -1.04907085                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.26895586                               "
     y3="   -2.35959170                               "
     z3="    0.26356790                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.64559537                               "
     y3="   -1.98569058                               "
     z3="   -2.20001557                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677829999771E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  4.231298634762E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  1.692731155291E+00  3.877956855136E+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">112.857281441                                                                                       
    </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">-2956.4346193                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0457438                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4477978                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.8813446                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.8813446                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5825337                                                                                          
     </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">-2955.1588234                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0833030                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.4282146                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6845737                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.6845737                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6622289                                                                                          
     </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">-2955.9867403                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0578759                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0388252                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9196207                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9196207                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6007456                                                                                          
     </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">-2955.9199016                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007774                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0261004                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9197728                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9197728                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5977705                                                                                          
     </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">-2955.9199573                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008459                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0094345                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9198697                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9198697                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5939308                                                                                          
     </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">-2955.9198960                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003819                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023590                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9198847                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9198847                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5922592                                                                                          
     </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">-2955.9198894                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000725                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005641                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9198892                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.9198892                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5921589                                                                                          
     </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">-2955.919889                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.919889                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-576.933355                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.592159                                                                                           
     </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">
 -4.974244667010E-01  1.781919931252E+00  1.758475295900E-01
  3.050141013807E-01 -9.110465383759E-02  4.071516453462E-01
  2.788253309821E-01  3.876064883071E-02 -8.559320923014E-01
 -4.387456362433E-01 -2.755608536367E-01 -1.113314343059E-01
 -2.009314636208E+00  4.099548603680E+00  1.161415414902E+00
  4.801530283180E-01 -4.437280595307E+00  1.581428949973E+00
  1.206578047245E+00 -1.535936598571E+00 -2.471373616209E+00
  1.787151025609E+00 -4.054836441074E+00  2.511164875466E-01
 -3.524125535542E-01  3.107736303539E+00 -2.939795811623E+00
 -1.279697404977E+00  1.064281331187E+00  2.549289484589E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.198731641483E-01 -3.024723239368E-01 -2.521834424928E-01

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.43728059531                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.88628334500                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.43728059531                                                                                       
     </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">
  7.825001422624E-03 -2.528647016421E-03 -2.884172223481E-04
 -2.528749605322E-03  1.145286557200E-02 -9.444480338132E-04
 -2.884297649439E-04 -9.444454383243E-04  1.083685652850E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.148751209357E-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">
  7.359564412713E-03 -1.984762528210E-03 -1.719718816621E-04
 -1.984865117111E-03  1.036799723685E-02 -7.075732105053E-04
 -1.719844242579E-04 -7.075706150164E-04  9.757760460186E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.135763321893E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.05690113                               "
     y3="   -0.10355112                               "
     z3="    0.01898560                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.60718189                               "
     y3="    2.98362631                               "
     z3="    1.93399355                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.29408606                               "
     y3="    1.48803156                               "
     z3="    1.01745326                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.29473603                               "
     y3="   -1.47486002                               "
     z3="   -0.95808588                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.89518048                               "
     y3="    0.10370816                               "
     z3="    0.89797619                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.24688796                               "
     y3="    2.39704348                               "
     z3="   -0.21011521                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.72000624                               "
     y3="    2.08518641                               "
     z3="    2.23699985                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -4.01381778                               "
     y3="   -0.13242518                               "
     z3="   -1.04907085                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.26895586                               "
     y3="   -2.35959170                               "
     z3="    0.26356790                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.64559537                               "
     y3="   -1.98569058                               "
     z3="   -2.20001557                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677829999771E+00  0.000000000000E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  4.231298634762E+00  0.000000000000E+00

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.786009161507E+00  1.692731155291E+00  3.877956855136E+00

   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.59216                                                                                            
    </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">
 -2.539102172728E+01 -2.414901539197E+01 -2.224752816631E+01 -2.210014511918E+01
 -2.202134337787E+01 -2.171262697682E+01 -1.382788803503E+01 -1.358250500193E+01
 -1.208793485633E+01 -1.097374316434E+01 -1.086500026855E+01 -1.067382637425E+01
 -1.061634901114E+01 -8.539827429090E+00 -7.974200776946E+00 -6.516033635206E+00
 -6.427857570483E+00 -6.362905343128E+00 -6.312588364479E+00 -6.087538555613E+00
 -5.312179791578E+00 -5.195858719170E+00 -4.839146958158E+00 -4.646356356072E+00
 -2.795489885199E+00 -1.483309335240E+00 -1.316321781419E+00  1.161090909665E+00
  4.729555901956E+00  4.933512365319E+00  5.304102091079E+00  5.626308908719E+00
  6.059000176756E+00  8.576813962475E+00

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-576.933355                                                                                         
    </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">1103.820210                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2239.189923                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-344.748868                                                                                         
    </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">-39.582158                                                                                          
    </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">6.866688                                                                                            
    </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">-692.791592                                                                                         
    </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">1.302466                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.617423                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.617423                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.617423                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-576.9333545                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2239.1899230                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">870.1335558                                                                                         
    </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">-692.7915919                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3648.6224588                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1723.8293172                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1.3024665                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.6174227                                                                                       
    </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">
 -4.974244667010E-01  1.781919931252E+00  1.758475295900E-01
  3.050141013807E-01 -9.110465383759E-02  4.071516453462E-01
  2.788253309821E-01  3.876064883071E-02 -8.559320923014E-01
 -4.387456362433E-01 -2.755608536367E-01 -1.113314343059E-01
 -2.009314636208E+00  4.099548603680E+00  1.161415414902E+00
  4.801530283180E-01 -4.437280595307E+00  1.581428949973E+00
  1.206578047245E+00 -1.535936598571E+00 -2.471373616209E+00
  1.787151025609E+00 -4.054836441074E+00  2.511164875466E-01
 -3.524125535542E-01  3.107736303539E+00 -2.939795811623E+00
 -1.279697404977E+00  1.064281331187E+00  2.549289484589E+00

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -5.198731641483E-01 -3.024723239368E-01 -2.521834424928E-01

    </array>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
  1.064654043559E-01 -3.440426557603E-02 -3.924147043824E-03
 -3.440566138009E-02  1.558253983995E-01 -1.284997105846E-02
 -3.924317695873E-03 -1.284993574475E-02  1.474441025555E-01

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">93.1663402601                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-218.824929061                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-20.8227974736                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-37-45" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
