<?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="2023-01-19T14-11-06" />
  <metadata name="siesta:run_UUID"
   content="8cbe7e30-980b-11ed-6a3d-d06ebff735a3" />
  <metadata name="siesta:Mode" content="Parallel" />
  <metadata name="siesta:Nodes" content="        24" />
  <metadata name="siesta:NetCDF" content="true" />
 </metadataList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.54993590                               "
     y3="    3.02911161                               "
     z3="    1.97985901                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.27496795                               "
     y3="    1.51455581                               "
     z3="    0.98992950                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.27496795                               "
     y3="   -1.51455581                               "
     z3="   -0.98992950                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.79975905                               "
     y3="    0.34079357                               "
     z3="    0.98992950                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31657144                               "
     y3="    2.18152917                               "
     z3="   -0.10849627                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.70857336                               "
     y3="    2.02134469                               "
     z3="    2.08835528                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.79975905                               "
     y3="   -0.34079357                               "
     z3="   -0.98992950                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31657144                               "
     y3="   -2.18152917                               "
     z3="    0.10849627                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.70857336                               "
     y3="   -2.02134469                               "
     z3="   -2.08835528                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  1.072954795843E+01  0.000000000000E+00  0.000000000000E+00

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

   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
  6.871108597945E+00  3.452388505315E+00  7.482785553251E+00

   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>bulk
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname">
   <scalar dataType="xsd:string">MgCo3 R-3c test -- SZ, 100 R
   </scalar>
  </parameter>
  <parameter name="SystemLabel" dictRef="siesta:slabel">
   <scalar dataType="xsd:string">constant_volume
   </scalar>
  </parameter>
  <parameter name="LongOutput" dictRef="siesta:verbosity">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter title="NumberOfSpecies" dictRef="siesta:ns">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">3
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0
   </scalar>
  </parameter>
  <parameter name="MatelNRTAB" dictRef="siesta:matel_nrtab">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">100.000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MinSCFIterations" dictRef="siesta:minscf">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">4
   </scalar>
  </parameter>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.100000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Converge" dictRef="siesta:ReqHarrisConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.Harris.Tolerance" dictRef="siesta:Harris_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Converge" dictRef="siesta:ReqDMConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.DM.Tolerance" dictRef="siesta:dDtol">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Converge" dictRef="siesta:ReqEDMConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.EDM.Tolerance" dictRef="siesta:EDM_tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.H.Converge" dictRef="siesta:ReqHConv">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="SCF.H.Tolerance" dictRef="siesta:dHtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Converge" dictRef="siesta:ReqEnergyConv">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SCF.FreeE.Tolerance" dictRef="siesta:dEtol">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.190000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="TotalSpin" dictRef="siesta:totalspin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">CG
   </scalar>
  </parameter>
  <parameter name="MD.UseSaveCG">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="MD.NumCGSteps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">10
   </scalar>
  </parameter>
  <parameter name="MD.Steps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">10
   </scalar>
  </parameter>
  <parameter name="MD.MaxCGDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxForceTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr">0.155574000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="MD.MaxStressTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-04                                                                                  
   </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">62
   </scalar>
  </property>
  <kpoint coords=" -0.20495876 -0.48453300 -3.15690558" weight="  0.01000000" />
  <kpoint coords=" -0.17567894 -0.47144194 -2.97991052" weight="  0.01000000" />
  <kpoint coords=" -0.14639912 -0.45835088 -2.80291547" weight="  0.01000000" />
  <kpoint coords=" -0.11711929 -0.44525983 -2.62592041" weight="  0.01000000" />
  <kpoint coords=" -0.08783947 -0.43216877 -2.44892535" weight="  0.01000000" />
  <kpoint coords=" -0.05855965 -0.41907771 -2.27193029" weight="  0.01000000" />
  <kpoint coords=" -0.02927982 -0.40598665 -2.09493523" weight="  0.01000000" />
  <kpoint coords="  0.00000000 -0.39289559 -1.91794018" weight="  0.01000000" />
  <kpoint coords="  0.02927982 -0.37980453 -1.74094512" weight="  0.01000000" />
  <kpoint coords="  0.05855965 -0.36671347 -1.56395006" weight="  0.01000000" />
  <kpoint coords="  0.08783947 -0.35362241 -1.38695500" weight="  0.01000000" />
  <kpoint coords="  0.11711929 -0.34053136 -1.20995995" weight="  0.01000000" />
  <kpoint coords="  0.14639912 -0.32744030 -1.03296489" weight="  0.01000000" />
  <kpoint coords="  0.17567894 -0.31434924 -0.85596983" weight="  0.01000000" />
  <kpoint coords="  0.20495876 -0.30125818 -0.67897477" weight="  0.01000000" />
  <kpoint coords="  0.23423858 -0.28816712 -0.50197971" weight="  0.01000000" />
  <kpoint coords="  0.26351841 -0.27507606 -0.32498466" weight="  0.01000000" />
  <kpoint coords="  0.29279823 -0.26198500 -0.14798960" weight="  0.01000000" />
  <kpoint coords=" -0.26351841 -0.51071512 -3.51089570" weight="  0.01000000" />
  <kpoint coords=" -0.23423858 -0.49762406 -3.33390064" weight="  0.01000000" />
  <kpoint coords=" -0.20495876 -0.32737477 -2.38972951" weight="  0.02000000" />
  <kpoint coords=" -0.17567894 -0.31428371 -2.21273445" weight="  0.02000000" />
  <kpoint coords=" -0.14639912 -0.30119265 -2.03573940" weight="  0.02000000" />
  <kpoint coords=" -0.11711929 -0.28810159 -1.85874434" weight="  0.02000000" />
  <kpoint coords=" -0.08783947 -0.27501053 -1.68174928" weight="  0.02000000" />
  <kpoint coords=" -0.05855965 -0.26191947 -1.50475422" weight="  0.02000000" />
  <kpoint coords=" -0.02927982 -0.24882841 -1.32775916" weight="  0.02000000" />
  <kpoint coords="  0.00000000 -0.23573735 -1.15076411" weight="  0.02000000" />
  <kpoint coords="  0.02927982 -0.22264630 -0.97376905" weight="  0.02000000" />
  <kpoint coords="  0.05855965 -0.20955524 -0.79677399" weight="  0.02000000" />
  <kpoint coords="  0.08783947 -0.19646418 -0.61977893" weight="  0.02000000" />
  <kpoint coords="  0.11711929 -0.18337312 -0.44278387" weight="  0.02000000" />
  <kpoint coords="  0.14639912 -0.17028206 -0.26578882" weight="  0.02000000" />
  <kpoint coords="  0.17567894 -0.15719100 -0.08879376" weight="  0.02000000" />
  <kpoint coords="  0.20495876 -0.14409994  0.08820130" weight="  0.02000000" />
  <kpoint coords="  0.23423858 -0.13100888  0.26519636" weight="  0.02000000" />
  <kpoint coords="  0.26351841 -0.11791782  0.44219141" weight="  0.02000000" />
  <kpoint coords="  0.29279823 -0.10482677  0.61918647" weight="  0.01000000" />
  <kpoint coords=" -0.26351841 -0.35355688 -2.74371963" weight="  0.02000000" />
  <kpoint coords=" -0.23423858 -0.34046582 -2.56672457" weight="  0.02000000" />
  <kpoint coords=" -0.20495876 -0.17021653 -1.62255344" weight="  0.02000000" />
  <kpoint coords=" -0.17567894 -0.15712547 -1.44555838" weight="  0.02000000" />
  <kpoint coords=" -0.14639912 -0.14403441 -1.26856332" weight="  0.02000000" />
  <kpoint coords=" -0.11711929 -0.13094335 -1.09156827" weight="  0.02000000" />
  <kpoint coords=" -0.08783947 -0.11785229 -0.91457321" weight="  0.02000000" />
  <kpoint coords=" -0.05855965 -0.10476124 -0.73757815" weight="  0.02000000" />
  <kpoint coords=" -0.02927982 -0.09167018 -0.56058309" weight="  0.02000000" />
  <kpoint coords="  0.00000000 -0.07857912 -0.38358804" weight="  0.02000000" />
  <kpoint coords="  0.02927982 -0.06548806 -0.20659298" weight="  0.02000000" />
  <kpoint coords="  0.05855965 -0.05239700 -0.02959792" weight="  0.02000000" />
  <kpoint coords="  0.08783947 -0.03930594  0.14739714" weight="  0.02000000" />
  <kpoint coords="  0.11711929 -0.02621488  0.32439220" weight="  0.02000000" />
  <kpoint coords="  0.14639912 -0.01312382  0.50138725" weight="  0.02000000" />
  <kpoint coords="  0.17567894 -0.00003277  0.67838231" weight="  0.02000000" />
  <kpoint coords="  0.20495876  0.01305829  0.85537737" weight="  0.02000000" />
  <kpoint coords="  0.23423858  0.02614935  1.03237243" weight="  0.02000000" />
  <kpoint coords="  0.26351841  0.03924041  1.20936749" weight="  0.02000000" />
  <kpoint coords="  0.29279823  0.05233147  1.38636254" weight="  0.01000000" />
  <kpoint coords=" -0.26351841 -0.19639865 -1.97654356" weight="  0.02000000" />
  <kpoint coords=" -0.23423858 -0.18330759 -1.79954850" weight="  0.02000000" />
  <kpoint coords="  0.29279823  0.20948971  2.15353861" weight="  0.01000000" />
  <kpoint coords="  0.29279823  0.36664794  2.92071468" weight="  0.01000000" />
  <property dictRef="siesta:kcutof">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.3556600000                                                                                       
   </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">
           5          -5           0
           0          -5           5
           0           0           4

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

  </array>
 </property>
 <module dictRef="Geom. Optim" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.54993590                               "
     y3="    3.02911161                               "
     z3="    1.97985901                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.27496795                               "
     y3="    1.51455581                               "
     z3="    0.98992950                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.27496795                               "
     y3="   -1.51455581                               "
     z3="   -0.98992950                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.79975905                               "
     y3="    0.34079357                               "
     z3="    0.98992950                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31657144                               "
     y3="    2.18152917                               "
     z3="   -0.10849627                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.70857336                               "
     y3="    2.02134469                               "
     z3="    2.08835528                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.79975905                               "
     y3="   -0.34079357                               "
     z3="   -0.98992950                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31657144                               "
     y3="   -2.18152917                               "
     z3="    0.10849627                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.70857336                               "
     y3="   -2.02134469                               "
     z3="   -2.08835528                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.677830000000E+00  0.000000000000E+00  0.000000000000E+00

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

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.636032634535E+00  1.826924592077E+00  3.959718010713E+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                  ">50.179000                                                                                           
   </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">9718
    </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">113.738859493                                                                                       
    </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">-549.838617                                                                                         
     </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">1094.143791                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2362.190208                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-391.868854                                                                                         
     </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">-88.700524                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">20.916525                                                                                           
     </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">-717.889825                                                                                         
     </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">-2908.752040                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.882770                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.882770                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2908.7520399                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.7485499                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.6262211                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.8827703                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2949.8827703                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8761432                                                                                          
     </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">-2955.8175984                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0689151                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.6599179                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2952.9567865                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2952.9567865                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.9559120                                                                                          
     </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">-2959.0871695                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.3021840                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.9311438                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6832197                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6832197                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1712632                                                                                          
     </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">-2957.6913737                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008944                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.9148201                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6873269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.6873269                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1681532                                                                                          
     </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">-2957.7913764                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0121979                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.6754837                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.7408933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.7408933                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0700372                                                                                          
     </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">-2957.8446980                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0225108                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1167187                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8031047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8031047                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8711711                                                                                          
     </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">-2957.8060317                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0025383                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0639920                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8047838                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8047838                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8635128                                                                                          
     </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">-2957.8054851                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020509                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0148892                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8052051                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8052051                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8608213                                                                                          
     </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">-2957.8052453                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001156                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0131391                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8052253                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8052253                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8621954                                                                                          
     </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">-2957.8053551                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005726                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0082253                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053021                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053021                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8675942                                                                                          
     </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">-2957.8053176                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004207                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0040719                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053118                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053118                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8721172                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000319                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028872                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8730391                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053127                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000387                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020033                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053123                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053123                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8737348                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053127                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000272                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013517                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053125                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053125                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8743166                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053127                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008971                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053126                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.8053126                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8747190                                                                                          
     </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">-2957.805313                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.805313                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-611.490967                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.874719                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.805313                                                                                        
     </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">
 -4.340531655155E-12 -2.181580650621E-11 -8.277666983339E-13
 -1.919296500529E-12  1.709473473389E-11  5.654435128670E-12
 -1.156769038366E+00  1.035053978024E+00  2.243321161069E+00
  1.156769037657E+00 -1.035053977268E+00 -2.243321161323E+00
  2.914506711051E+00 -7.258847455978E+00  5.424438213407E-01
  9.090914723629E-02  4.569669235943E+00 -6.370895871976E+00
 -1.882631303823E+00  1.684522961503E+00  3.651052996069E+00
 -2.914506711049E+00  7.258847455971E+00 -5.424438212417E-01
 -9.090914714280E-02 -4.569669236268E+00  6.370895871605E+00
  1.882631304444E+00 -1.684522961921E+00 -3.651052995546E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.942145218614E-12  1.957488272885E-12  2.670405073692E-12

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.25884745598                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">3.16345764480                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">7.25884745598                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  5.432683195526E-03  6.447955184742E-03  1.892396861575E-03
  6.447957172729E-03 -9.436375634661E-03  5.829946641097E-03
  1.892395832505E-03  5.829945426733E-03 -5.720853275688E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.480342425996E-03                                                                                  
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  5.432683195526E-03  6.447955184742E-03  1.892396861575E-03
  6.447957172729E-03 -9.436375634661E-03  5.829946641097E-03
  1.892395832505E-03  5.829945426733E-03 -5.720853275688E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">0.480342425996E-03                                                                                  
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="2">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.50907666                               "
     y3="    3.01125288                               "
     z3="    1.96703008                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.25042988                               "
     y3="    1.50930257                               "
     z3="    0.99148253                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.25042988                               "
     y3="   -1.50930257                               "
     z3="   -0.99148253                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.78632038                               "
     y3="    0.30051606                               "
     z3="    0.98594999                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.30005331                               "
     y3="    2.19419252                               "
     z3="   -0.13848934                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.68122906                               "
     y3="    2.01860258                               "
     z3="    2.09535111                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.78632038                               "
     y3="   -0.30051606                               "
     z3="   -0.98594999                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.30005331                               "
     y3="   -2.19419252                               "
     z3="    0.13848934                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.68122906                               "
     y3="   -2.01860258                               "
     z3="   -2.09535111                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.652725129023E+00 -1.871279954236E-02 -5.491978002837E-03

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.755323721262E+00  4.232270069514E+00 -1.627084597878E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.610104473945E+00  1.808948495419E+00  3.955822981862E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32059746  0.74124263  0.40394139" weight="  0.01000000" />
   <kpoint coords=" -1.17389844  0.65016307  0.35373826" weight="  0.01000000" />
   <kpoint coords=" -1.02719942  0.55908351  0.30353513" weight="  0.01000000" />
   <kpoint coords=" -0.88050041  0.46800395  0.25333200" weight="  0.01000000" />
   <kpoint coords=" -0.73380139  0.37692440  0.20312887" weight="  0.01000000" />
   <kpoint coords=" -0.58710237  0.28584484  0.15292574" weight="  0.01000000" />
   <kpoint coords=" -0.44040335  0.19476528  0.10272261" weight="  0.01000000" />
   <kpoint coords=" -0.29370434  0.10368572  0.05251948" weight="  0.01000000" />
   <kpoint coords=" -0.14700532  0.01260616  0.00231636" weight="  0.01000000" />
   <kpoint coords=" -0.00030630 -0.07847340 -0.04788677" weight="  0.01000000" />
   <kpoint coords="  0.14639271 -0.16955295 -0.09808990" weight="  0.01000000" />
   <kpoint coords="  0.29309173 -0.26063251 -0.14829303" weight="  0.01000000" />
   <kpoint coords="  0.43979075 -0.35171207 -0.19849616" weight="  0.01000000" />
   <kpoint coords="  0.58648976 -0.44279163 -0.24869929" weight="  0.01000000" />
   <kpoint coords="  0.73318878 -0.53387119 -0.29890242" weight="  0.01000000" />
   <kpoint coords="  0.87988780 -0.62495075 -0.34910554" weight="  0.01000000" />
   <kpoint coords="  1.02658682 -0.71603030 -0.39930867" weight="  0.01000000" />
   <kpoint coords="  1.17328583 -0.80710986 -0.44951180" weight="  0.01000000" />
   <kpoint coords="  1.31998485 -0.89818942 -0.49971493" weight="  0.01000000" />
   <kpoint coords="  1.46668387 -0.98926898 -0.54991806" weight="  0.01000000" />
   <kpoint coords=" -1.32043285  0.74174138  0.57166551" weight="  0.02000000" />
   <kpoint coords=" -1.17373383  0.65066183  0.52146239" weight="  0.02000000" />
   <kpoint coords=" -1.02703482  0.55958227  0.47125926" weight="  0.02000000" />
   <kpoint coords=" -0.88033580  0.46850271  0.42105613" weight="  0.02000000" />
   <kpoint coords=" -0.73363678  0.37742315  0.37085300" weight="  0.02000000" />
   <kpoint coords=" -0.58693777  0.28634359  0.32064987" weight="  0.02000000" />
   <kpoint coords=" -0.44023875  0.19526403  0.27044674" weight="  0.02000000" />
   <kpoint coords=" -0.29353973  0.10418448  0.22024361" weight="  0.02000000" />
   <kpoint coords=" -0.14684071  0.01310492  0.17004049" weight="  0.02000000" />
   <kpoint coords=" -0.00014170 -0.07797464  0.11983736" weight="  0.02000000" />
   <kpoint coords="  0.14655732 -0.16905420  0.06963423" weight="  0.02000000" />
   <kpoint coords="  0.29325634 -0.26013376  0.01943110" weight="  0.02000000" />
   <kpoint coords="  0.43995535 -0.35121332 -0.03077203" weight="  0.02000000" />
   <kpoint coords="  0.58665437 -0.44229287 -0.08097516" weight="  0.02000000" />
   <kpoint coords="  0.73335339 -0.53337243 -0.13117829" weight="  0.02000000" />
   <kpoint coords="  0.88005240 -0.62445199 -0.18138142" weight="  0.02000000" />
   <kpoint coords="  1.02675142 -0.71553155 -0.23158454" weight="  0.02000000" />
   <kpoint coords="  1.17345044 -0.80661111 -0.28178767" weight="  0.02000000" />
   <kpoint coords="  1.32014946 -0.89769066 -0.33199080" weight="  0.02000000" />
   <kpoint coords="  1.46684847 -0.98877022 -0.38219393" weight="  0.02000000" />
   <kpoint coords=" -1.32026825  0.74224014  0.73938964" weight="  0.02000000" />
   <kpoint coords=" -1.17356923  0.65116058  0.68918652" weight="  0.02000000" />
   <kpoint coords=" -1.02687021  0.56008102  0.63898339" weight="  0.02000000" />
   <kpoint coords=" -0.88017119  0.46900146  0.58878026" weight="  0.02000000" />
   <kpoint coords=" -0.73347218  0.37792191  0.53857713" weight="  0.02000000" />
   <kpoint coords=" -0.58677316  0.28684235  0.48837400" weight="  0.02000000" />
   <kpoint coords=" -0.44007414  0.19576279  0.43817087" weight="  0.02000000" />
   <kpoint coords=" -0.29337513  0.10468323  0.38796774" weight="  0.02000000" />
   <kpoint coords=" -0.14667611  0.01360367  0.33776461" weight="  0.02000000" />
   <kpoint coords="  0.00002291 -0.07747589  0.28756149" weight="  0.02000000" />
   <kpoint coords="  0.14672192 -0.16855544  0.23735836" weight="  0.02000000" />
   <kpoint coords="  0.29342094 -0.25963500  0.18715523" weight="  0.02000000" />
   <kpoint coords="  0.44011996 -0.35071456  0.13695210" weight="  0.02000000" />
   <kpoint coords="  0.58681898 -0.44179412  0.08674897" weight="  0.02000000" />
   <kpoint coords="  0.73351799 -0.53287368  0.03654584" weight="  0.02000000" />
   <kpoint coords="  0.88021701 -0.62395324 -0.01365729" weight="  0.02000000" />
   <kpoint coords="  1.02691603 -0.71503279 -0.06386042" weight="  0.02000000" />
   <kpoint coords="  1.17361504 -0.80611235 -0.11406354" weight="  0.02000000" />
   <kpoint coords="  1.32031406 -0.89719191 -0.16426667" weight="  0.02000000" />
   <kpoint coords="  1.46701308 -0.98827147 -0.21446980" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.3055175406                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.652759                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.658165                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.652759                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">48.606816                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">50.438833                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">48.606817                                                                                           
   </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">9806
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">101.217131734                                                                                       
    </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">-2960.3594260                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0653333                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5477614                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.5802652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.5802652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4360309                                                                                          
     </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">-2958.0640570                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0681527                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2590745                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.4621661                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.4621661                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2170804                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.7053832                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0421588                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0932684                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6395747                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6395747                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3588425                                                                                          
     </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">-2958.6383139                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0060605                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0980122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6402425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6402425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3320361                                                                                          
     </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">-2958.6380339                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0017263                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1491163                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6392138                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6392138                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3302124                                                                                          
     </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">-2958.6416132                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0053285                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0189288                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6411377                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6411377                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3283685                                                                                          
     </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">-2958.6412756                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005439                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0079292                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412101                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412101                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3231947                                                                                          
     </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">-2958.6412604                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004755                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028824                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412395                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412395                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3201962                                                                                          
     </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">-2958.6412413                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000963                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014452                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412405                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412405                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3204042                                                                                          
     </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">-2958.6412408                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000281                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009851                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412407                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.6412407                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.3205589                                                                                          
     </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">-2958.641241                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.641241                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-606.124762                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.320559                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="10" rows="3"
      dataType="xsd:double">
  8.551246080751E-10 -2.199423111849E-10  1.392046513779E-09
 -1.460068630530E-09  1.254928284598E-10 -5.414360159399E-10
 -3.334413226619E-01  2.983566472666E-01  6.466338515803E-01
  3.334413251959E-01 -2.983566459940E-01 -6.466338647679E-01
  1.698259354510E+00 -4.640644916438E+00  3.848766373864E-01
  1.372221038186E-01  2.998286289990E+00 -3.944453473453E+00
 -1.590141434087E+00  1.422817126565E+00  3.083816593888E+00
 -1.698259347015E+00  4.640644912402E+00 -3.848766361680E-01
 -1.372220995009E-01 -2.998286282513E+00  3.944453467092E+00
  1.590141435578E+00 -1.422817129926E+00 -3.083816589785E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  1.523271772975E-08  1.258340971249E-09 -1.337621993778E-08

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.64064491644                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.06262425234                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">4.64064491644                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.618713899878E-03  4.636190253190E-03  1.706332094632E-03
  4.636155030820E-03 -3.581622172100E-03  3.656098013352E-03
  1.706348431766E-03  3.656117082969E-03 -1.645901416809E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.687176294492E-04                                                                                 
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.618713899878E-03  4.636190253190E-03  1.706332094632E-03
  4.636155030820E-03 -3.581622172100E-03  3.656098013352E-03
  1.706348431766E-03  3.656117082969E-03 -1.645901416809E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.687176294492E-04                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="3">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.44402489                               "
     y3="    2.98282848                               "
     z3="    1.94660134                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.21132304                               "
     y3="    1.50097883                               "
     z3="    0.99403055                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.21132304                               "
     y3="   -1.50097883                               "
     z3="   -0.99403055                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.76526463                               "
     y3="    0.23567618                               "
     z3="    0.97992675                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.27354910                               "
     y3="    2.21495646                               "
     z3="   -0.18681760                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.63759898                               "
     y3="    2.01432642                               "
     z3="    2.10667216                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.76526463                               "
     y3="   -0.23567618                               "
     z3="   -0.97992675                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27354910                               "
     y3="   -2.21495646                               "
     z3="    0.18681760                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.63759898                               "
     y3="   -2.01432642                               "
     z3="   -2.10667216                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.612839204624E+00 -4.865667613524E-02 -1.428013988078E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.706412436609E+00  4.234037996053E+00 -4.230715353111E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.568798135049E+00  1.780275639246E+00  3.949789982696E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32546992  0.73243251  0.40450211" weight="  0.01000000" />
   <kpoint coords=" -1.17828452  0.64235023  0.35420632" weight="  0.01000000" />
   <kpoint coords=" -1.03109913  0.55226795  0.30391052" weight="  0.01000000" />
   <kpoint coords=" -0.88391373  0.46218568  0.25361473" weight="  0.01000000" />
   <kpoint coords=" -0.73672834  0.37210340  0.20331894" weight="  0.01000000" />
   <kpoint coords=" -0.58954294  0.28202112  0.15302315" weight="  0.01000000" />
   <kpoint coords=" -0.44235755  0.19193884  0.10272735" weight="  0.01000000" />
   <kpoint coords=" -0.29517216  0.10185656  0.05243156" weight="  0.01000000" />
   <kpoint coords=" -0.14798676  0.01177428  0.00213577" weight="  0.01000000" />
   <kpoint coords=" -0.00080137 -0.07830800 -0.04816002" weight="  0.01000000" />
   <kpoint coords="  0.14638403 -0.16839028 -0.09845582" weight="  0.01000000" />
   <kpoint coords="  0.29356942 -0.25847255 -0.14875161" weight="  0.01000000" />
   <kpoint coords="  0.44075482 -0.34855483 -0.19904740" weight="  0.01000000" />
   <kpoint coords="  0.58794021 -0.43863711 -0.24934319" weight="  0.01000000" />
   <kpoint coords="  0.73512561 -0.52871939 -0.29963899" weight="  0.01000000" />
   <kpoint coords="  0.88231100 -0.61880167 -0.34993478" weight="  0.01000000" />
   <kpoint coords="  1.02949640 -0.70888395 -0.40023057" weight="  0.01000000" />
   <kpoint coords="  1.17668179 -0.79896623 -0.45052636" weight="  0.01000000" />
   <kpoint coords="  1.32386718 -0.88904851 -0.50082216" weight="  0.01000000" />
   <kpoint coords="  1.47105258 -0.97913078 -0.55111795" weight="  0.01000000" />
   <kpoint coords=" -1.32503288  0.73372245  0.57188500" weight="  0.02000000" />
   <kpoint coords=" -1.17784749  0.64364017  0.52158921" weight="  0.02000000" />
   <kpoint coords=" -1.03066209  0.55355789  0.47129342" weight="  0.02000000" />
   <kpoint coords=" -0.88347670  0.46347562  0.42099763" weight="  0.02000000" />
   <kpoint coords=" -0.73629130  0.37339334  0.37070183" weight="  0.02000000" />
   <kpoint coords=" -0.58910591  0.28331106  0.32040604" weight="  0.02000000" />
   <kpoint coords=" -0.44192051  0.19322878  0.27011025" weight="  0.02000000" />
   <kpoint coords=" -0.29473512  0.10314650  0.21981446" weight="  0.02000000" />
   <kpoint coords=" -0.14754972  0.01306422  0.16951866" weight="  0.02000000" />
   <kpoint coords=" -0.00036433 -0.07701806  0.11922287" weight="  0.02000000" />
   <kpoint coords="  0.14682106 -0.16710034  0.06892708" weight="  0.02000000" />
   <kpoint coords="  0.29400646 -0.25718261  0.01863129" weight="  0.02000000" />
   <kpoint coords="  0.44119185 -0.34726489 -0.03166451" weight="  0.02000000" />
   <kpoint coords="  0.58837725 -0.43734717 -0.08196030" weight="  0.02000000" />
   <kpoint coords="  0.73556264 -0.52742945 -0.13225609" weight="  0.02000000" />
   <kpoint coords="  0.88274804 -0.61751173 -0.18255188" weight="  0.02000000" />
   <kpoint coords="  1.02993343 -0.70759401 -0.23284768" weight="  0.02000000" />
   <kpoint coords="  1.17711883 -0.79767629 -0.28314347" weight="  0.02000000" />
   <kpoint coords="  1.32430422 -0.88775857 -0.33343926" weight="  0.02000000" />
   <kpoint coords="  1.47148962 -0.97784084 -0.38373505" weight="  0.02000000" />
   <kpoint coords=" -1.32459584  0.73501239  0.73926790" weight="  0.02000000" />
   <kpoint coords=" -1.17741045  0.64493011  0.68897211" weight="  0.02000000" />
   <kpoint coords=" -1.03022505  0.55484783  0.63867632" weight="  0.02000000" />
   <kpoint coords=" -0.88303966  0.46476556  0.58838052" weight="  0.02000000" />
   <kpoint coords=" -0.73585427  0.37468328  0.53808473" weight="  0.02000000" />
   <kpoint coords=" -0.58866887  0.28460100  0.48778894" weight="  0.02000000" />
   <kpoint coords=" -0.44148348  0.19451872  0.43749315" weight="  0.02000000" />
   <kpoint coords=" -0.29429808  0.10443644  0.38719735" weight="  0.02000000" />
   <kpoint coords=" -0.14711269  0.01435416  0.33690156" weight="  0.02000000" />
   <kpoint coords="  0.00007271 -0.07572812  0.28660577" weight="  0.02000000" />
   <kpoint coords="  0.14725810 -0.16581040  0.23630998" weight="  0.02000000" />
   <kpoint coords="  0.29444350 -0.25589267  0.18601418" weight="  0.02000000" />
   <kpoint coords="  0.44162889 -0.34597495  0.13571839" weight="  0.02000000" />
   <kpoint coords="  0.58881428 -0.43605723  0.08542260" weight="  0.02000000" />
   <kpoint coords="  0.73599968 -0.52613951  0.03512681" weight="  0.02000000" />
   <kpoint coords="  0.88318507 -0.61622179 -0.01516899" weight="  0.02000000" />
   <kpoint coords="  1.03037047 -0.70630407 -0.06546478" weight="  0.02000000" />
   <kpoint coords="  1.17755586 -0.79638635 -0.11576057" weight="  0.02000000" />
   <kpoint coords="  1.32474126 -0.88646863 -0.16605637" weight="  0.02000000" />
   <kpoint coords="  1.47192665 -0.97655090 -0.21635216" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.2261365271                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.613068                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.627287                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.613069                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.298372                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">50.858622                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.298374                                                                                           
   </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">9806
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">103.258346722                                                                                       
    </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">-2961.5265610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1083129                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.9854910                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2478597                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2478597                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7996503                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.4621378                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1199223                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.3070173                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.8257770                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.8257770                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6120102                                                                                          
     </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">-2959.6566745                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0756839                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1929460                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4289385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4289385                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7238032                                                                                          
     </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">-2959.3649132                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0241524                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5170850                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4116030                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4116030                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6733278                                                                                          
     </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">-2959.4242355                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0033332                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4395370                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4182522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4182522                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6642629                                                                                          
     </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">-2959.4409864                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0131468                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0610860                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4339594                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4339594                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6710208                                                                                          
     </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">-2959.4344340                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0020400                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023145                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343239                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343239                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6684389                                                                                          
     </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">-2959.4343244                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000183                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0019610                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343241                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343241                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6685919                                                                                          
     </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">-2959.4343245                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000145                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016890                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343243                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343243                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6688320                                                                                          
     </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">-2959.4343246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000128                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0014823                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343245                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343245                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6690552                                                                                          
     </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">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000135                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013813                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6692862                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000115                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012604                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6694876                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000090                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011299                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6696481                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000070                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010031                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6697741                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000054                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008845                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4343247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6698727                                                                                          
     </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">-2959.434325                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.434325                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-598.853529                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.669873                                                                                           
     </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">
 -4.154248956432E-09  3.086308446831E-09 -9.975939108589E-09
  9.077988546640E-09 -6.070765387658E-09 -9.412549393440E-10
  6.368607100870E-01 -5.698484268892E-01 -1.235088679822E+00
 -6.368607102752E-01  5.698484033984E-01  1.235088682252E+00
  2.981860473346E-01 -1.526369238152E+00  1.876509077087E-01
  1.692974102635E-01  1.108048352198E+00 -1.094227779110E+00
 -1.016623353773E+00  9.096620775983E-01  1.971574271005E+00
 -2.981860467895E-01  1.526369244826E+00 -1.876509168905E-01
 -1.692974055770E-01 -1.108048362936E+00  1.094227795299E+00
  1.016623348415E+00 -9.096620343089E-01 -1.971574276966E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  4.609533419657E-09  1.275062759514E-08 -7.440923170995E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.97157427697                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.927777779160                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.97157427697                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.912660414674E-03  1.761277791330E-03  8.128578002365E-04
  1.761265463920E-03  3.583014638995E-03  9.899825861928E-04
  8.128632887840E-04  9.899903182866E-04  3.722477373704E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.702303431998E-03                                                                                 
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.912660414674E-03  1.761277791330E-03  8.128578002365E-04
  1.761265463920E-03  3.583014638995E-03  9.899825861928E-04
  8.128632887840E-04  9.899903182866E-04  3.722477373704E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.702303431998E-03                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="4">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.34074420                               "
     y3="    2.93772158                               "
     z3="    1.91415729                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.14913139                               "
     y3="    1.48786639                               "
     z3="    0.99827057                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.14913139                               "
     y3="   -1.48786639                               "
     z3="   -0.99827057                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.73271033                               "
     y3="    0.13089163                               "
     z3="    0.97116826                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.23093981                               "
     y3="    2.24947514                               "
     z3="   -0.26503208                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.56808284                               "
     y3="    2.00776820                               "
     z3="    2.12511830                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.73271033                               "
     y3="   -0.13089163                               "
     z3="   -0.97116826                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.23093981                               "
     y3="   -2.24947514                               "
     z3="    0.26503208                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.56808284                               "
     y3="   -2.00776820                               "
     z3="   -2.12511830                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.549728760270E+00 -9.658808477220E-02 -2.834742261328E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.628610032441E+00  4.237415885728E+00 -8.398368438435E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.503149607844E+00  1.734615351012E+00  3.940645696853E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.33343410  0.71832289  0.40513686" weight="  0.01000000" />
   <kpoint coords=" -1.18545327  0.62983669  0.35472288" weight="  0.01000000" />
   <kpoint coords=" -1.03747244  0.54135049  0.30430891" weight="  0.01000000" />
   <kpoint coords=" -0.88949161  0.45286429  0.25389493" weight="  0.01000000" />
   <kpoint coords=" -0.74151078  0.36437810  0.20348096" weight="  0.01000000" />
   <kpoint coords=" -0.59352995  0.27589190  0.15306698" weight="  0.01000000" />
   <kpoint coords=" -0.44554912  0.18740570  0.10265301" weight="  0.01000000" />
   <kpoint coords=" -0.29756829  0.09891950  0.05223903" weight="  0.01000000" />
   <kpoint coords=" -0.14958746  0.01043331  0.00182506" weight="  0.01000000" />
   <kpoint coords=" -0.00160663 -0.07805289 -0.04858892" weight="  0.01000000" />
   <kpoint coords="  0.14637420 -0.16653909 -0.09900289" weight="  0.01000000" />
   <kpoint coords="  0.29435503 -0.25502529 -0.14941687" weight="  0.01000000" />
   <kpoint coords="  0.44233586 -0.34351148 -0.19983084" weight="  0.01000000" />
   <kpoint coords="  0.59031669 -0.43199768 -0.25024482" weight="  0.01000000" />
   <kpoint coords="  0.73829752 -0.52048388 -0.30065879" weight="  0.01000000" />
   <kpoint coords="  0.88627835 -0.60897008 -0.35107277" weight="  0.01000000" />
   <kpoint coords="  1.03425918 -0.69745627 -0.40148674" weight="  0.01000000" />
   <kpoint coords="  1.18224001 -0.78594247 -0.45190072" weight="  0.01000000" />
   <kpoint coords="  1.33022084 -0.87442867 -0.50231469" weight="  0.01000000" />
   <kpoint coords="  1.47820167 -0.96291487 -0.55272867" weight="  0.01000000" />
   <kpoint coords=" -1.33253773  0.72086191  0.57197223" weight="  0.02000000" />
   <kpoint coords=" -1.18455690  0.63237571  0.52155826" weight="  0.02000000" />
   <kpoint coords=" -1.03657607  0.54388951  0.47114428" weight="  0.02000000" />
   <kpoint coords=" -0.88859524  0.45540331  0.42073031" weight="  0.02000000" />
   <kpoint coords=" -0.74061441  0.36691712  0.37031633" weight="  0.02000000" />
   <kpoint coords=" -0.59263358  0.27843092  0.31990236" weight="  0.02000000" />
   <kpoint coords=" -0.44465275  0.18994472  0.26948838" weight="  0.02000000" />
   <kpoint coords=" -0.29667192  0.10145852  0.21907441" weight="  0.02000000" />
   <kpoint coords=" -0.14869109  0.01297233  0.16866043" weight="  0.02000000" />
   <kpoint coords=" -0.00071026 -0.07551387  0.11824646" weight="  0.02000000" />
   <kpoint coords="  0.14727057 -0.16400007  0.06783248" weight="  0.02000000" />
   <kpoint coords="  0.29525140 -0.25248627  0.01741851" weight="  0.02000000" />
   <kpoint coords="  0.44323223 -0.34097246 -0.03299547" weight="  0.02000000" />
   <kpoint coords="  0.59121306 -0.42945866 -0.08340944" weight="  0.02000000" />
   <kpoint coords="  0.73919389 -0.51794486 -0.13382342" weight="  0.02000000" />
   <kpoint coords="  0.88717472 -0.60643106 -0.18423739" weight="  0.02000000" />
   <kpoint coords="  1.03515555 -0.69491725 -0.23465137" weight="  0.02000000" />
   <kpoint coords="  1.18313638 -0.78340345 -0.28506534" weight="  0.02000000" />
   <kpoint coords="  1.33111721 -0.87188965 -0.33547932" weight="  0.02000000" />
   <kpoint coords="  1.47909804 -0.96037585 -0.38589329" weight="  0.02000000" />
   <kpoint coords=" -1.33164137  0.72340093  0.73880760" weight="  0.02000000" />
   <kpoint coords=" -1.18366054  0.63491473  0.68839363" weight="  0.02000000" />
   <kpoint coords=" -1.03567971  0.54642853  0.63797965" weight="  0.02000000" />
   <kpoint coords=" -0.88769888  0.45794233  0.58756568" weight="  0.02000000" />
   <kpoint coords=" -0.73971805  0.36945614  0.53715170" weight="  0.02000000" />
   <kpoint coords=" -0.59173722  0.28096994  0.48673773" weight="  0.02000000" />
   <kpoint coords=" -0.44375639  0.19248374  0.43632376" weight="  0.02000000" />
   <kpoint coords=" -0.29577556  0.10399754  0.38590978" weight="  0.02000000" />
   <kpoint coords=" -0.14779472  0.01551135  0.33549581" weight="  0.02000000" />
   <kpoint coords="  0.00018611 -0.07297485  0.28508183" weight="  0.02000000" />
   <kpoint coords="  0.14816694 -0.16146105  0.23466786" weight="  0.02000000" />
   <kpoint coords="  0.29614777 -0.24994725  0.18425388" weight="  0.02000000" />
   <kpoint coords="  0.44412860 -0.33843344  0.13383991" weight="  0.02000000" />
   <kpoint coords="  0.59210943 -0.42691964  0.08342593" weight="  0.02000000" />
   <kpoint coords="  0.74009026 -0.51540584  0.03301196" weight="  0.02000000" />
   <kpoint coords="  0.88807109 -0.60389204 -0.01740202" weight="  0.02000000" />
   <kpoint coords="  1.03605192 -0.69237823 -0.06781599" weight="  0.02000000" />
   <kpoint coords="  1.18403275 -0.78086443 -0.11822997" weight="  0.02000000" />
   <kpoint coords="  1.33201358 -0.86935063 -0.16864394" weight="  0.02000000" />
   <kpoint coords="  1.47999441 -0.95783683 -0.21905792" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.1012831956                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.550642                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.579387                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.550643                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">50.423042                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">51.540777                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">50.423047                                                                                           
   </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">10094
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">106.628108402                                                                                       
    </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">-2960.5573669                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1801048                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.8498654                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.5953610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.5953610                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1505444                                                                                          
     </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">-2951.6037831                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2321660                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.2872433                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.9019241                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2956.9019241                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2100321                                                                                          
     </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">-2960.1427017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1454946                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4687449                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2211742                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2211742                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1529267                                                                                          
     </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">-2959.1878472                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0064364                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.6521023                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2055525                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2055525                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1631810                                                                                          
     </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">-2959.0832906                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0473337                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7226568                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2001543                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2001543                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0435155                                                                                          
     </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">-2959.2549612                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0249619                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0631300                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2429177                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2429177                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0879224                                                                                          
     </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">-2959.2445467                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0027996                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0305862                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2438883                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2438883                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0753513                                                                                          
     </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">-2959.2439809                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009418                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0040483                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439682                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439682                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0768622                                                                                          
     </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">-2959.2439690                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000309                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028209                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439686                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0775041                                                                                          
     </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">-2959.2439697                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000310                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0023306                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439691                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439691                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0781260                                                                                          
     </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">-2959.2439700                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000336                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0016795                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0788208                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439701                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000309                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011620                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439699                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439699                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0794592                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439701                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000204                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008703                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439700                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.2439700                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0798655                                                                                          
     </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">-2959.243970                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.243970                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-589.516867                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.079866                                                                                           
     </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">
  6.674871837268E-10 -5.833046974860E-10  1.418050196182E-09
 -6.789289653870E-10  2.006887457845E-10  3.241098007409E-10
  1.528889285341E+00 -1.368017076856E+00 -2.965015335436E+00
 -1.528889297002E+00  1.368017077385E+00  2.965015332308E+00
 -1.205403123213E+00  1.986547648349E+00  6.888879647073E-02
  8.467605838987E-02 -9.837906227879E-01  2.104639273004E+00
 -2.757709556774E-01  2.467819074961E-01  5.348013620927E-01
  1.205403119285E+00 -1.986547649566E+00 -6.888879513323E-02
 -8.467606090679E-02  9.837906252176E-01 -2.104639271343E+00
  2.757709809177E-01 -2.467819190820E-01 -5.348013677758E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  7.121959716283E-09 -1.022683361177E-08 -4.069887871632E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.96501533544                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.27100713250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.96501533544                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.978429746595E-03 -2.028427465041E-03 -6.686235869520E-04
 -2.028403635420E-03  1.250369148159E-02 -2.159537244510E-03
 -6.686340560082E-04 -2.159551367066E-03  1.074137093843E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.149288470383E-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">
  6.978429746595E-03 -2.028427465041E-03 -6.686235869520E-04
 -2.028403635420E-03  1.250369148159E-02 -2.159537244510E-03
 -6.686340560082E-04 -2.159551367066E-03  1.074137093843E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.149288470383E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="5">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.40030189                               "
     y3="    2.96372958                               "
     z3="    1.93286795                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.18501033                               "
     y3="    1.49541220                               "
     z3="    0.99579605                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.18501033                               "
     y3="   -1.49541220                               "
     z3="   -0.99579605                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.75135056                               "
     y3="    0.19159517                               "
     z3="    0.97609719                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.25559090                               "
     y3="    2.22933462                               "
     z3="   -0.21970417                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.60820719                               "
     y3="    2.01151507                               "
     z3="    2.11440965                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.75135056                               "
     y3="   -0.19159517                               "
     z3="   -0.97609719                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.25559090                               "
     y3="   -2.22933462                               "
     z3="    0.21970417                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.60820719                               "
     y3="   -2.01151507                               "
     z3="   -2.11440965                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.586089329993E+00 -6.888886367421E-02 -2.021803969431E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.673497802331E+00  4.235381472841E+00 -5.989911279488E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.541016657454E+00  1.760966550029E+00  3.945853046199E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32880669  0.72647807  0.40480945" weight="  0.01000000" />
   <kpoint coords=" -1.18128810  0.63706952  0.35445926" weight="  0.01000000" />
   <kpoint coords=" -1.03376950  0.54766097  0.30410906" weight="  0.01000000" />
   <kpoint coords=" -0.88625091  0.45825242  0.25375886" weight="  0.01000000" />
   <kpoint coords=" -0.73873231  0.36884388  0.20340866" weight="  0.01000000" />
   <kpoint coords=" -0.59121372  0.27943533  0.15305846" weight="  0.01000000" />
   <kpoint coords=" -0.44369512  0.19002678  0.10270827" weight="  0.01000000" />
   <kpoint coords=" -0.29617652  0.10061823  0.05235807" weight="  0.01000000" />
   <kpoint coords=" -0.14865793  0.01120968  0.00200787" weight="  0.01000000" />
   <kpoint coords=" -0.00113933 -0.07819887 -0.04834233" weight="  0.01000000" />
   <kpoint coords="  0.14637926 -0.16760742 -0.09869253" weight="  0.01000000" />
   <kpoint coords="  0.29389786 -0.25701597 -0.14904272" weight="  0.01000000" />
   <kpoint coords="  0.44141645 -0.34642451 -0.19939292" weight="  0.01000000" />
   <kpoint coords="  0.58893505 -0.43583306 -0.24974312" weight="  0.01000000" />
   <kpoint coords="  0.73645364 -0.52524161 -0.30009332" weight="  0.01000000" />
   <kpoint coords="  0.88397224 -0.61465016 -0.35044352" weight="  0.01000000" />
   <kpoint coords="  1.03149083 -0.70405871 -0.40079372" weight="  0.01000000" />
   <kpoint coords="  1.17900943 -0.79346726 -0.45114391" weight="  0.01000000" />
   <kpoint coords="  1.32652803 -0.88287581 -0.50149411" weight="  0.01000000" />
   <kpoint coords="  1.47404662 -0.97228436 -0.55184431" weight="  0.01000000" />
   <kpoint coords=" -1.32817927  0.72829784  0.57196144" weight="  0.02000000" />
   <kpoint coords=" -1.18066067  0.63888929  0.52161124" weight="  0.02000000" />
   <kpoint coords=" -1.03314208  0.54948074  0.47126104" weight="  0.02000000" />
   <kpoint coords=" -0.88562348  0.46007219  0.42091084" weight="  0.02000000" />
   <kpoint coords=" -0.73810489  0.37066364  0.37056064" weight="  0.02000000" />
   <kpoint coords=" -0.59058629  0.28125510  0.32021045" weight="  0.02000000" />
   <kpoint coords=" -0.44306770  0.19184655  0.26986025" weight="  0.02000000" />
   <kpoint coords=" -0.29554910  0.10243800  0.21951005" weight="  0.02000000" />
   <kpoint coords=" -0.14803050  0.01302945  0.16915985" weight="  0.02000000" />
   <kpoint coords=" -0.00051191 -0.07637910  0.11880965" weight="  0.02000000" />
   <kpoint coords="  0.14700669 -0.16578765  0.06845946" weight="  0.02000000" />
   <kpoint coords="  0.29452528 -0.25519620  0.01810926" weight="  0.02000000" />
   <kpoint coords="  0.44204388 -0.34460475 -0.03224094" weight="  0.02000000" />
   <kpoint coords="  0.58956247 -0.43401329 -0.08259114" weight="  0.02000000" />
   <kpoint coords="  0.73708107 -0.52342184 -0.13294134" weight="  0.02000000" />
   <kpoint coords="  0.88459966 -0.61283039 -0.18329153" weight="  0.02000000" />
   <kpoint coords="  1.03211826 -0.70223894 -0.23364173" weight="  0.02000000" />
   <kpoint coords="  1.17963685 -0.79164749 -0.28399193" weight="  0.02000000" />
   <kpoint coords="  1.32715545 -0.88105604 -0.33434213" weight="  0.02000000" />
   <kpoint coords="  1.47467405 -0.97046459 -0.38469233" weight="  0.02000000" />
   <kpoint coords=" -1.32755184  0.73011761  0.73911342" weight="  0.02000000" />
   <kpoint coords=" -1.18003325  0.64070906  0.68876322" weight="  0.02000000" />
   <kpoint coords=" -1.03251465  0.55130051  0.63841302" weight="  0.02000000" />
   <kpoint coords=" -0.88499606  0.46189196  0.58806283" weight="  0.02000000" />
   <kpoint coords=" -0.73747746  0.37248341  0.53771263" weight="  0.02000000" />
   <kpoint coords=" -0.58995887  0.28307486  0.48736243" weight="  0.02000000" />
   <kpoint coords=" -0.44244027  0.19366632  0.43701223" weight="  0.02000000" />
   <kpoint coords=" -0.29492168  0.10425777  0.38666203" weight="  0.02000000" />
   <kpoint coords=" -0.14740308  0.01484922  0.33631183" weight="  0.02000000" />
   <kpoint coords="  0.00011551 -0.07455933  0.28596164" weight="  0.02000000" />
   <kpoint coords="  0.14763411 -0.16396788  0.23561144" weight="  0.02000000" />
   <kpoint coords="  0.29515271 -0.25337643  0.18526124" weight="  0.02000000" />
   <kpoint coords="  0.44267130 -0.34278498  0.13491104" weight="  0.02000000" />
   <kpoint coords="  0.59018990 -0.43219353  0.08456084" weight="  0.02000000" />
   <kpoint coords="  0.73770849 -0.52160208  0.03421065" weight="  0.02000000" />
   <kpoint coords="  0.88522709 -0.61101062 -0.01613955" weight="  0.02000000" />
   <kpoint coords="  1.03274568 -0.70041917 -0.06648975" weight="  0.02000000" />
   <kpoint coords="  1.18026428 -0.78982772 -0.11683995" weight="  0.02000000" />
   <kpoint coords="  1.32778287 -0.87923627 -0.16719015" weight="  0.02000000" />
   <kpoint coords="  1.47530147 -0.96864482 -0.21754034" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.1731013505                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.586551                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.606838                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.586552                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.770462                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">51.145041                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.770465                                                                                           
   </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">9874
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">104.665151709                                                                                       
    </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">-2956.8540082                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0983130                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.9446742                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.3778528                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.3778528                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7681050                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.1117617                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1319274                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.5779194                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.7853174                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2958.7853174                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8599397                                                                                          
     </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">-2959.7411678                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0964255                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1478799                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5386346                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5386346                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8091723                                                                                          
     </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">-2959.5386410                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0076736                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1330917                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5400217                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5400217                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8309918                                                                                          
     </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">-2959.5368227                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0096177                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1501551                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5406419                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5406419                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8653248                                                                                          
     </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">-2959.5432829                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0036756                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0433729                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5423036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5423036                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8621808                                                                                          
     </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">-2959.5424712                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014428                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017734                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424412                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424412                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8604995                                                                                          
     </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">-2959.5424416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000158                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015552                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424414                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424414                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8602738                                                                                          
     </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">-2959.5424416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000147                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013094                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424415                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424415                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8600159                                                                                          
     </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">-2959.5424417                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000120                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011229                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424416                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8598076                                                                                          
     </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">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000112                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011042                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424417                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424417                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8596210                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000089                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010453                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8594688                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000067                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009673                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5424418                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.8593516                                                                                          
     </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">-2959.542442                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.542442                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-594.582433                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.859352                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="10" rows="3"
      dataType="xsd:double">
 -8.791722043770E-10  8.313986869623E-11 -1.521141061508E-09
  1.504071073163E-09 -1.253883886462E-09  4.804405035555E-10
  1.101915971000E+00 -9.859693420408E-01 -2.136978733522E+00
 -1.101915969956E+00  9.859693562097E-01  2.136978742473E+00
 -4.743332415930E-01  2.178740667165E-01  1.379310258589E-01
  1.374521668853E-01  8.352548759380E-02  5.154358129477E-01
 -7.217765030396E-01  6.458478703938E-01  1.399765961009E+00
  4.743332439098E-01 -2.178740734379E-01 -1.379310160753E-01
 -1.374521701968E-01 -8.352549129536E-02 -5.154358162254E-01
  7.217764905566E-01 -6.458478425459E-01 -1.399765984159E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.180859992279E-08  3.042310468639E-08 -8.734645582210E-09

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.13697874247                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.825973680784                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.13697874247                                                                                       
     </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">
  7.023688653026E-03 -3.311614299133E-05  2.218234063389E-04
 -3.309105063141E-05  7.742731583524E-03 -5.336369245474E-04
  2.218117851389E-04 -5.336494951130E-04  6.983445854493E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.107433125923E-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">
  7.023688653026E-03 -3.311614299133E-05  2.218234063389E-04
 -3.309105063141E-05  7.742731583524E-03 -5.336369245474E-04
  2.218117851389E-04 -5.336494951130E-04  6.983445854493E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.107433125923E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="6">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.36220122                               "
     y3="    2.94309370                               "
     z3="    1.92274606                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.20417027                               "
     y3="    1.45090296                               "
     z3="    0.91662981                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.20417027                               "
     y3="   -1.45090296                               "
     z3="   -0.91662981                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.67275025                               "
     y3="    0.13442230                               "
     z3="    0.96037539                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.29718625                               "
     y3="    2.26488960                               "
     z3="   -0.21622982                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.55139724                               "
     y3="    2.03498752                               "
     z3="    2.18258457                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.67275025                               "
     y3="   -0.13442230                               "
     z3="   -0.96037539                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.29718626                               "
     y3="   -2.26488961                               "
     z3="    0.21622982                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.55139724                               "
     y3="   -2.03498752                               "
     z3="   -2.18258457                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.566011697102E+00 -8.838030331178E-02 -3.323928303994E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.645584285372E+00  4.225815466091E+00 -6.987853785501E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.512806448515E+00  1.748752231046E+00  3.948609938867E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.33021296  0.72144739  0.40075964" weight="  0.01000000" />
   <kpoint coords=" -1.18258142  0.63260218  0.35087198" weight="  0.01000000" />
   <kpoint coords=" -1.03494987  0.54375697  0.30098431" weight="  0.01000000" />
   <kpoint coords=" -0.88731833  0.45491177  0.25109665" weight="  0.01000000" />
   <kpoint coords=" -0.73968679  0.36606656  0.20120899" weight="  0.01000000" />
   <kpoint coords=" -0.59205525  0.27722135  0.15132133" weight="  0.01000000" />
   <kpoint coords=" -0.44442371  0.18837614  0.10143366" weight="  0.01000000" />
   <kpoint coords=" -0.29679216  0.09953094  0.05154600" weight="  0.01000000" />
   <kpoint coords=" -0.14916062  0.01068573  0.00165834" weight="  0.01000000" />
   <kpoint coords=" -0.00152908 -0.07815948 -0.04822933" weight="  0.01000000" />
   <kpoint coords="  0.14610246 -0.16700468 -0.09811699" weight="  0.01000000" />
   <kpoint coords="  0.29373401 -0.25584989 -0.14800465" weight="  0.01000000" />
   <kpoint coords="  0.44136555 -0.34469510 -0.19789232" weight="  0.01000000" />
   <kpoint coords="  0.58899709 -0.43354031 -0.24777998" weight="  0.01000000" />
   <kpoint coords="  0.73662863 -0.52238551 -0.29766764" weight="  0.01000000" />
   <kpoint coords="  0.88426018 -0.61123072 -0.34755531" weight="  0.01000000" />
   <kpoint coords="  1.03189172 -0.70007593 -0.39744297" weight="  0.01000000" />
   <kpoint coords="  1.17952326 -0.78892113 -0.44733063" weight="  0.01000000" />
   <kpoint coords="  1.32715480 -0.87776634 -0.49721829" weight="  0.01000000" />
   <kpoint coords="  1.47478634 -0.96661155 -0.54710596" weight="  0.01000000" />
   <kpoint coords=" -1.32918792  0.72331914  0.56742828" weight="  0.02000000" />
   <kpoint coords=" -1.18155638  0.63447394  0.51754061" weight="  0.02000000" />
   <kpoint coords=" -1.03392484  0.54562873  0.46765295" weight="  0.02000000" />
   <kpoint coords=" -0.88629329  0.45678352  0.41776529" weight="  0.02000000" />
   <kpoint coords=" -0.73866175  0.36793832  0.36787762" weight="  0.02000000" />
   <kpoint coords=" -0.59103021  0.27909311  0.31798996" weight="  0.02000000" />
   <kpoint coords=" -0.44339867  0.19024790  0.26810230" weight="  0.02000000" />
   <kpoint coords=" -0.29576712  0.10140269  0.21821463" weight="  0.02000000" />
   <kpoint coords=" -0.14813558  0.01255749  0.16832697" weight="  0.02000000" />
   <kpoint coords=" -0.00050404 -0.07628772  0.11843931" weight="  0.02000000" />
   <kpoint coords="  0.14712750 -0.16513293  0.06855165" weight="  0.02000000" />
   <kpoint coords="  0.29475904 -0.25397813  0.01866398" weight="  0.02000000" />
   <kpoint coords="  0.44239059 -0.34282334 -0.03122368" weight="  0.02000000" />
   <kpoint coords="  0.59002213 -0.43166855 -0.08111134" weight="  0.02000000" />
   <kpoint coords="  0.73765367 -0.52051376 -0.13099901" weight="  0.02000000" />
   <kpoint coords="  0.88528521 -0.60935896 -0.18088667" weight="  0.02000000" />
   <kpoint coords="  1.03291676 -0.69820417 -0.23077433" weight="  0.02000000" />
   <kpoint coords="  1.18054830 -0.78704938 -0.28066200" weight="  0.02000000" />
   <kpoint coords="  1.32817984 -0.87589458 -0.33054966" weight="  0.02000000" />
   <kpoint coords="  1.47581138 -0.96473979 -0.38043732" weight="  0.02000000" />
   <kpoint coords=" -1.32816288  0.72519090  0.73409691" weight="  0.02000000" />
   <kpoint coords=" -1.18053134  0.63634569  0.68420925" weight="  0.02000000" />
   <kpoint coords=" -1.03289980  0.54750049  0.63432159" weight="  0.02000000" />
   <kpoint coords=" -0.88526826  0.45865528  0.58443392" weight="  0.02000000" />
   <kpoint coords=" -0.73763671  0.36981007  0.53454626" weight="  0.02000000" />
   <kpoint coords=" -0.59000517  0.28096486  0.48465860" weight="  0.02000000" />
   <kpoint coords=" -0.44237363  0.19211966  0.43477093" weight="  0.02000000" />
   <kpoint coords=" -0.29474209  0.10327445  0.38488327" weight="  0.02000000" />
   <kpoint coords=" -0.14711054  0.01442924  0.33499561" weight="  0.02000000" />
   <kpoint coords="  0.00052100 -0.07441596  0.28510794" weight="  0.02000000" />
   <kpoint coords="  0.14815254 -0.16326117  0.23522028" weight="  0.02000000" />
   <kpoint coords="  0.29578408 -0.25210638  0.18533262" weight="  0.02000000" />
   <kpoint coords="  0.44341562 -0.34095158  0.13544496" weight="  0.02000000" />
   <kpoint coords="  0.59104717 -0.42979679  0.08555729" weight="  0.02000000" />
   <kpoint coords="  0.73867871 -0.51864200  0.03566963" weight="  0.02000000" />
   <kpoint coords="  0.88631025 -0.60748721 -0.01421803" weight="  0.02000000" />
   <kpoint coords="  1.03394179 -0.69633241 -0.06410570" weight="  0.02000000" />
   <kpoint coords="  1.18157334 -0.78517762 -0.11399336" weight="  0.02000000" />
   <kpoint coords="  1.32920488 -0.87402283 -0.16388102" weight="  0.02000000" />
   <kpoint coords="  1.47683642 -0.96286803 -0.21376869" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.1336251311                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.566813                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.581459                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.566818                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">50.124590                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">51.558702                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">50.124627                                                                                           
   </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">9870
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">105.944216261                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2955.4703752                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1268556                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">3.5087589                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5057826                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2957.5057826                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1557054                                                                                          
     </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">-2900.7051332                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.5745021                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">13.7445922                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2940.6231716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2940.6231716                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.9133382                                                                                          
     </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">-2961.9695884                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.4856974                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5215822                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0281854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0281854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1065259                                                                                          
     </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">-2959.0573953                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0144138                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3801605                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0522148                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0522148                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1128833                                                                                          
     </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">-2959.0907103                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0210061                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0375640                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0739494                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0739494                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0912482                                                                                          
     </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">-2959.0743309                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0014897                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0168989                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742576                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0912199                                                                                          
     </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">-2959.0742992                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0007283                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0072936                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742932                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742932                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0963268                                                                                          
     </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">-2959.0742992                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000952                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0059851                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742965                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742965                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0973156                                                                                          
     </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">-2959.0743026                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000675                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0037674                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0742997                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0984302                                                                                          
     </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">-2959.0743028                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000677                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017017                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0743014                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0743014                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.0996058                                                                                          
     </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">-2959.0743020                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000321                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0006798                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0743017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0743017                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1000765                                                                                          
     </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">-2959.074302                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.074302                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-590.047460                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.100076                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="10" rows="3"
      dataType="xsd:double">
  1.548002180630E-08  4.127713558623E-08 -3.043772472153E-08
  1.914897944587E-09 -5.287159926158E-08 -1.985749338456E-08
 -1.521580619485E+00  1.361460066491E+00  2.950896504699E+00
  1.521580654070E+00 -1.361460229226E+00 -2.950896753753E+00
  6.330275160589E-01  8.044703902491E-01 -2.707622778192E-01
 -4.753665643998E-01 -9.455195797437E-01 -3.489682608127E-02
  1.353894337838E+00 -1.211381014373E+00 -2.625612507920E+00
 -6.330275123206E-01 -8.044702106906E-01  2.707623890100E-01
  4.753662640258E-01  9.455198287605E-01  3.489673321920E-02
 -1.353894505046E+00  1.211380683388E+00  2.625612477266E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -4.118638535459E-07 -7.673899064952E-08 -3.116750282981E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.95089675375                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.29905847892                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">2.95089675375                                                                                       
     </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">
  7.160946315426E-03 -2.268109872339E-03 -3.294045716740E-03
 -2.268002173575E-03  8.376597134956E-03  2.153456330347E-03
 -3.294095322352E-03  2.153399497895E-03  1.288639281520E-02

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.140399591946E-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">
  7.160946315426E-03 -2.268109872339E-03 -3.294045716740E-03
 -2.268002173575E-03  8.376597134956E-03  2.153456330347E-03
 -3.294095322352E-03  2.153399497895E-03  1.288639281520E-02

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.140399591946E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="7">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.38683242                               "
     y3="    2.95643542                               "
     z3="    1.92928911                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.19173576                               "
     y3="    1.47972070                               "
     z3="    0.96790190                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.19173576                               "
     y3="   -1.47972070                               "
     z3="   -0.96790190                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.72349109                               "
     y3="    0.17136048                               "
     z3="    0.97051313                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.27036770                               "
     y3="    2.24192850                               "
     z3="   -0.21844928                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.58817023                               "
     y3="    2.01977191                               "
     z3="    2.13842027                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.72349109                               "
     y3="   -0.17136048                               "
     z3="   -0.97051313                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.27036770                               "
     y3="   -2.24192850                               "
     z3="    0.21844928                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.58817023                               "
     y3="   -2.01977191                               "
     z3="   -2.13842027                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.578986564646E+00 -7.577220125705E-02 -2.481650543965E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.663631957176E+00  4.231993899516E+00 -6.342325976831E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.531046324962E+00  1.756649144045E+00  3.946817995151E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32929891  0.72470358  0.40337854" weight="  0.01000000" />
   <kpoint coords=" -1.18174089  0.63549375  0.35319179" weight="  0.01000000" />
   <kpoint coords=" -1.03418287  0.54628393  0.30300503" weight="  0.01000000" />
   <kpoint coords=" -0.88662485  0.45707411  0.25281828" weight="  0.01000000" />
   <kpoint coords=" -0.73906684  0.36786429  0.20263152" weight="  0.01000000" />
   <kpoint coords=" -0.59150882  0.27865447  0.15244477" weight="  0.01000000" />
   <kpoint coords=" -0.44395080  0.18944464  0.10225802" weight="  0.01000000" />
   <kpoint coords=" -0.29639278  0.10023482  0.05207126" weight="  0.01000000" />
   <kpoint coords=" -0.14883476  0.01102500  0.00188451" weight="  0.01000000" />
   <kpoint coords=" -0.00127674 -0.07818482 -0.04830225" weight="  0.01000000" />
   <kpoint coords="  0.14628128 -0.16739464 -0.09848900" weight="  0.01000000" />
   <kpoint coords="  0.29383929 -0.25660447 -0.14867576" weight="  0.01000000" />
   <kpoint coords="  0.44139731 -0.34581429 -0.19886251" weight="  0.01000000" />
   <kpoint coords="  0.58895533 -0.43502411 -0.24904926" weight="  0.01000000" />
   <kpoint coords="  0.73651335 -0.52423393 -0.29923602" weight="  0.01000000" />
   <kpoint coords="  0.88407137 -0.61344375 -0.34942277" weight="  0.01000000" />
   <kpoint coords="  1.03162939 -0.70265358 -0.39960953" weight="  0.01000000" />
   <kpoint coords="  1.17918741 -0.79186340 -0.44979628" weight="  0.01000000" />
   <kpoint coords="  1.32674543 -0.88107322 -0.49998303" weight="  0.01000000" />
   <kpoint coords="  1.47430344 -0.97028304 -0.55016979" weight="  0.01000000" />
   <kpoint coords=" -1.32853118  0.72654144  0.57035966" weight="  0.02000000" />
   <kpoint coords=" -1.18097316  0.63733161  0.52017290" weight="  0.02000000" />
   <kpoint coords=" -1.03341514  0.54812179  0.46998615" weight="  0.02000000" />
   <kpoint coords=" -0.88585713  0.45891197  0.41979939" weight="  0.02000000" />
   <kpoint coords=" -0.73829911  0.36970215  0.36961264" weight="  0.02000000" />
   <kpoint coords=" -0.59074109  0.28049233  0.31942588" weight="  0.02000000" />
   <kpoint coords=" -0.44318307  0.19128250  0.26923913" weight="  0.02000000" />
   <kpoint coords=" -0.29562505  0.10207268  0.21905238" weight="  0.02000000" />
   <kpoint coords=" -0.14806703  0.01286286  0.16886562" weight="  0.02000000" />
   <kpoint coords=" -0.00050901 -0.07634696  0.11867887" weight="  0.02000000" />
   <kpoint coords="  0.14704900 -0.16555678  0.06849211" weight="  0.02000000" />
   <kpoint coords="  0.29460702 -0.25476661  0.01830536" weight="  0.02000000" />
   <kpoint coords="  0.44216504 -0.34397643 -0.03188139" weight="  0.02000000" />
   <kpoint coords="  0.58972306 -0.43318625 -0.08206815" weight="  0.02000000" />
   <kpoint coords="  0.73728108 -0.52239607 -0.13225490" weight="  0.02000000" />
   <kpoint coords="  0.88483910 -0.61160589 -0.18244166" weight="  0.02000000" />
   <kpoint coords="  1.03239712 -0.70081572 -0.23262841" weight="  0.02000000" />
   <kpoint coords="  1.17995513 -0.79002554 -0.28281517" weight="  0.02000000" />
   <kpoint coords="  1.32751315 -0.87923536 -0.33300192" weight="  0.02000000" />
   <kpoint coords="  1.47507117 -0.96844518 -0.38318867" weight="  0.02000000" />
   <kpoint coords=" -1.32776345  0.72837930  0.73734077" weight="  0.02000000" />
   <kpoint coords=" -1.18020543  0.63916947  0.68715402" weight="  0.02000000" />
   <kpoint coords=" -1.03264742  0.54995965  0.63696726" weight="  0.02000000" />
   <kpoint coords=" -0.88508940  0.46074983  0.58678051" weight="  0.02000000" />
   <kpoint coords=" -0.73753138  0.37154001  0.53659375" weight="  0.02000000" />
   <kpoint coords=" -0.58997336  0.28233019  0.48640700" weight="  0.02000000" />
   <kpoint coords=" -0.44241534  0.19312036  0.43622025" weight="  0.02000000" />
   <kpoint coords=" -0.29485732  0.10391054  0.38603349" weight="  0.02000000" />
   <kpoint coords=" -0.14729930  0.01470072  0.33584674" weight="  0.02000000" />
   <kpoint coords="  0.00025871 -0.07450910  0.28565998" weight="  0.02000000" />
   <kpoint coords="  0.14781673 -0.16371892  0.23547323" weight="  0.02000000" />
   <kpoint coords="  0.29537475 -0.25292875  0.18528647" weight="  0.02000000" />
   <kpoint coords="  0.44293277 -0.34213857  0.13509972" weight="  0.02000000" />
   <kpoint coords="  0.59049079 -0.43134839  0.08491297" weight="  0.02000000" />
   <kpoint coords="  0.73804881 -0.52055821  0.03472621" weight="  0.02000000" />
   <kpoint coords="  0.88560683 -0.60976803 -0.01546054" weight="  0.02000000" />
   <kpoint coords="  1.03316484 -0.69897786 -0.06564730" weight="  0.02000000" />
   <kpoint coords="  1.18072286 -0.78818768 -0.11583405" weight="  0.02000000" />
   <kpoint coords="  1.32828088 -0.87739750 -0.16602080" weight="  0.02000000" />
   <kpoint coords="  1.47583890 -0.96660732 -0.21620756" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.1591125765                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.579556                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.597856                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.579559                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.895228                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">51.290825                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.895243                                                                                           
   </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">10054
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">105.114641833                                                                                       
    </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">-2956.1828788                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0887756                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2.4908094                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0121426                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0121426                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1356806                                                                                          
     </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">-2944.1765024                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.2800839                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">6.6836373                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.8681373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2954.8681373                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2483505                                                                                          
     </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">-2961.0468140                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.1898803                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3356478                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6317854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6317854                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3033408                                                                                          
     </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">-2959.6366184                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013223                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.3269865                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6342475                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6342475                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3051148                                                                                          
     </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">-2959.6331400                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0195508                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2486756                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6457133                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6457133                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3303340                                                                                          
     </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">-2959.6540271                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0079070                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0543156                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6515613                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6515613                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3283686                                                                                          
     </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">-2959.6534518                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0026892                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0143515                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6526675                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6526675                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3304820                                                                                          
     </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">-2959.6527435                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009385                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0029783                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527222                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527222                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3305665                                                                                          
     </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">-2959.6527230                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000208                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0028202                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527226                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527226                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3304400                                                                                          
     </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">-2959.6527233                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000198                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0026834                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527230                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527230                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3303094                                                                                          
     </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">-2959.6527235                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000196                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0024701                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527232                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527232                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3302013                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000180                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0021558                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527235                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527235                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3301020                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000126                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018365                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527236                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527236                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3300228                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000093                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015338                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527237                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3299595                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000077                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012716                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3299106                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527239                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000060                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010606                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527238                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3298741                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527239                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000046                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008962                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527239                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6527239                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3298468                                                                                          
     </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">-2959.652724                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.652724                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-592.375991                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.329847                                                                                           
     </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">
  2.943132579742E-08 -9.436840409151E-09 -1.340961091752E-08
 -1.729858090267E-08 -8.337749119681E-09  3.908748096847E-08
 -1.122564257155E-01  1.004373245524E-01  2.177211423083E-01
  1.122563690323E-01 -1.004373111892E-01 -2.177212040160E-01
 -3.612226766717E-01  2.383326509286E-01 -6.481126027918E-02
  1.998493465390E-01 -9.395163873836E-02  3.778362291378E-01
  3.219495503028E-01 -2.880365692426E-01 -6.243477458951E-01
  3.612227523650E-01 -2.383326927948E-01  6.481140018209E-02
 -1.998494298627E-01  9.395177320520E-02 -3.778362624928E-01
 -3.219494419823E-01  2.880364010736E-01  6.243477782450E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  5.613957431203E-08 -7.997981729722E-08  1.028679762192E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.624347778245                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.261983464596                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.624347778245                                                                                      
     </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">
  7.238525918086E-03 -1.024899681963E-03 -1.536767208517E-03
 -1.025189977364E-03  7.980259766585E-03  9.273052309618E-04
 -1.536633013640E-03  9.274542914110E-04  9.915372986434E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.124149786586E-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">
  7.238525918086E-03 -1.024899681963E-03 -1.536767208517E-03
 -1.025189977364E-03  7.980259766585E-03  9.273052309618E-04
 -1.536633013640E-03  9.274542914110E-04  9.915372986434E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.124149786586E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="8">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.43822847                               "
     y3="    2.97854110                               "
     z3="    1.94559478                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.22298586                               "
     y3="    1.48580559                               "
     z3="    0.96528814                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.22298587                               "
     y3="   -1.48580560                               "
     z3="   -0.96528815                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.68746942                               "
     y3="    0.16289244                               "
     z3="    0.97329636                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.34561860                               "
     y3="    2.28339075                               "
     z3="   -0.18132618                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.62233866                               "
     y3="    2.02325114                               "
     z3="    2.13015537                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.68746940                               "
     y3="   -0.16289243                               "
     z3="   -0.97329635                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.34561860                               "
     y3="   -2.28339075                               "
     z3="    0.18132618                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.62233865                               "
     y3="   -2.02325114                               "
     z3="   -2.13015537                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.602860719190E+00 -5.446067593801E-02  1.098850230705E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.695433401710E+00  4.254378685842E+00 -5.735302918257E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.578162827004E+00  1.757164186812E+00  3.937554078116E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32894373  0.73013186  0.41739391" weight="  0.01000000" />
   <kpoint coords=" -1.18135715  0.64031330  0.36558077" weight="  0.01000000" />
   <kpoint coords=" -1.03377057  0.55049475  0.31376764" weight="  0.01000000" />
   <kpoint coords=" -0.88618399  0.46067619  0.26195451" weight="  0.01000000" />
   <kpoint coords=" -0.73859741  0.37085763  0.21014138" weight="  0.01000000" />
   <kpoint coords=" -0.59101083  0.28103907  0.15832825" weight="  0.01000000" />
   <kpoint coords=" -0.44342425  0.19122051  0.10651512" weight="  0.01000000" />
   <kpoint coords=" -0.29583767  0.10140195  0.05470199" weight="  0.01000000" />
   <kpoint coords=" -0.14825109  0.01158339  0.00288886" weight="  0.01000000" />
   <kpoint coords=" -0.00066451 -0.07823517 -0.04892427" weight="  0.01000000" />
   <kpoint coords="  0.14692207 -0.16805373 -0.10073740" weight="  0.01000000" />
   <kpoint coords="  0.29450866 -0.25787229 -0.15255053" weight="  0.01000000" />
   <kpoint coords="  0.44209524 -0.34769085 -0.20436367" weight="  0.01000000" />
   <kpoint coords="  0.58968182 -0.43750940 -0.25617680" weight="  0.01000000" />
   <kpoint coords="  0.73726840 -0.52732796 -0.30798993" weight="  0.01000000" />
   <kpoint coords="  0.88485498 -0.61714652 -0.35980306" weight="  0.01000000" />
   <kpoint coords="  1.03244156 -0.70696508 -0.41161619" weight="  0.01000000" />
   <kpoint coords="  1.18002814 -0.79678364 -0.46342932" weight="  0.01000000" />
   <kpoint coords="  1.32761472 -0.88660220 -0.51524245" weight="  0.01000000" />
   <kpoint coords="  1.47520130 -0.97642076 -0.56705558" weight="  0.01000000" />
   <kpoint coords=" -1.32924869  0.73266196  0.58542431" weight="  0.02000000" />
   <kpoint coords=" -1.18166211  0.64284340  0.53361118" weight="  0.02000000" />
   <kpoint coords=" -1.03407553  0.55302484  0.48179805" weight="  0.02000000" />
   <kpoint coords=" -0.88648895  0.46320628  0.42998492" weight="  0.02000000" />
   <kpoint coords=" -0.73890236  0.37338772  0.37817179" weight="  0.02000000" />
   <kpoint coords=" -0.59131578  0.28356916  0.32635866" weight="  0.02000000" />
   <kpoint coords=" -0.44372920  0.19375061  0.27454553" weight="  0.02000000" />
   <kpoint coords=" -0.29614262  0.10393205  0.22273240" weight="  0.02000000" />
   <kpoint coords=" -0.14855604  0.01411349  0.17091926" weight="  0.02000000" />
   <kpoint coords=" -0.00096946 -0.07570507  0.11910613" weight="  0.02000000" />
   <kpoint coords="  0.14661712 -0.16552363  0.06729300" weight="  0.02000000" />
   <kpoint coords="  0.29420370 -0.25534219  0.01547987" weight="  0.02000000" />
   <kpoint coords="  0.44179028 -0.34516075 -0.03633326" weight="  0.02000000" />
   <kpoint coords="  0.58937686 -0.43497931 -0.08814639" weight="  0.02000000" />
   <kpoint coords="  0.73696345 -0.52479787 -0.13995952" weight="  0.02000000" />
   <kpoint coords="  0.88455003 -0.61461643 -0.19177265" weight="  0.02000000" />
   <kpoint coords="  1.03213661 -0.70443499 -0.24358578" weight="  0.02000000" />
   <kpoint coords="  1.17972319 -0.79425354 -0.29539891" weight="  0.02000000" />
   <kpoint coords="  1.32730977 -0.88407210 -0.34721204" weight="  0.02000000" />
   <kpoint coords="  1.47489635 -0.97389066 -0.39902518" weight="  0.02000000" />
   <kpoint coords=" -1.32955364  0.73519206  0.75345472" weight="  0.02000000" />
   <kpoint coords=" -1.18196706  0.64537350  0.70164159" weight="  0.02000000" />
   <kpoint coords=" -1.03438048  0.55555494  0.64982846" weight="  0.02000000" />
   <kpoint coords=" -0.88679390  0.46573638  0.59801532" weight="  0.02000000" />
   <kpoint coords=" -0.73920732  0.37591782  0.54620219" weight="  0.02000000" />
   <kpoint coords=" -0.59162074  0.28609926  0.49438906" weight="  0.02000000" />
   <kpoint coords=" -0.44403416  0.19628070  0.44257593" weight="  0.02000000" />
   <kpoint coords=" -0.29644758  0.10646214  0.39076280" weight="  0.02000000" />
   <kpoint coords=" -0.14886099  0.01664358  0.33894967" weight="  0.02000000" />
   <kpoint coords=" -0.00127441 -0.07317498  0.28713654" weight="  0.02000000" />
   <kpoint coords="  0.14631217 -0.16299353  0.23532341" weight="  0.02000000" />
   <kpoint coords="  0.29389875 -0.25281209  0.18351028" weight="  0.02000000" />
   <kpoint coords="  0.44148533 -0.34263065  0.13169715" weight="  0.02000000" />
   <kpoint coords="  0.58907191 -0.43244921  0.07988402" weight="  0.02000000" />
   <kpoint coords="  0.73665849 -0.52226777  0.02807088" weight="  0.02000000" />
   <kpoint coords="  0.88424507 -0.61208633 -0.02374225" weight="  0.02000000" />
   <kpoint coords="  1.03183165 -0.70190489 -0.07555538" weight="  0.02000000" />
   <kpoint coords="  1.17941823 -0.79172345 -0.12736851" weight="  0.02000000" />
   <kpoint coords="  1.32700482 -0.88154201 -0.17918164" weight="  0.02000000" />
   <kpoint coords="  1.47459140 -0.97136057 -0.23099477" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.2062723420                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.603136                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.635535                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.603143                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.582834                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">50.439107                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.582886                                                                                           
   </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">9674
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">103.455261630                                                                                       
    </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">-2959.0326216                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0420038                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1946543                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5970023                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5970023                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2519325                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5130631                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0254934                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4968211                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5753703                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.5753703                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2966584                                                                                          
     </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">-2959.6117953                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0179479                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0328632                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6033093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6033093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2673084                                                                                          
     </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">-2959.6036122                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0013721                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0174170                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6034970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6034970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2713087                                                                                          
     </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">-2959.6036370                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0008050                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0135477                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6035822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6035822                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2727947                                                                                          
     </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">-2959.6036314                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004025                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0018818                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036112                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036112                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2742240                                                                                          
     </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">-2959.6036123                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000559                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0017080                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036118                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036118                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2743084                                                                                          
     </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">-2959.6036120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000112                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0015043                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036119                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2742548                                                                                          
     </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">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000121                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012883                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036120                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2742097                                                                                          
     </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">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000096                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0010967                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2741642                                                                                          
     </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">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000069                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009366                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6036121                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2741211                                                                                          
     </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">-2959.603612                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.603612                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-593.765285                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.274121                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="10" rows="3"
      dataType="xsd:double">
 -7.947817689325E-08  5.523993488861E-09 -6.958567830781E-09
  1.127223942137E-07  8.789586281416E-08 -6.142165098249E-08
 -3.033783899904E-01  2.714934298060E-01  5.883968508759E-01
  3.033795020503E-01 -2.714930501783E-01 -5.883968222268E-01
  9.814110759234E-01  4.976709638038E-01 -4.700002458369E-02
 -7.558533832718E-01 -6.995630583792E-01 -3.904434528589E-01
  1.733377693403E-01 -1.549168724434E-01 -3.349868179020E-01
 -9.814113736623E-01 -4.976716929646E-01  4.699957955102E-02
  7.558539337695E-01  6.995630772975E-01  3.904435298013E-01
 -1.733383370249E-01  1.549174314172E-01  3.349870285980E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  8.303782911613E-07  3.217789818859E-07 -1.971254409073E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.981411373662                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.454930245822                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.981411373662                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.932557001858E-03 -7.225443048040E-04 -5.388797330216E-04
 -7.216911429414E-04  7.443891675676E-03  1.725020576519E-04
 -5.392731203241E-04  1.720628417200E-04  8.267579842595E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.111849827361E-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">
  6.932557001858E-03 -7.225443048040E-04 -5.388797330216E-04
 -7.216911429414E-04  7.443891675676E-03  1.725020576519E-04
 -5.392731203241E-04  1.720628417200E-04  8.267579842595E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.111849827361E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="9">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="    0.00000000                               "
     y3="    0.00000000                               "
     z3="    0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.40200808                               "
     y3="    2.96296104                               "
     z3="    1.93410436                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.20098110                               "
     y3="    1.48150039                               "
     z3="    0.96709528                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.20098110                               "
     y3="   -1.48150039                               "
     z3="   -0.96709528                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.71288337                               "
     y3="    0.16889375                               "
     z3="    0.97137383                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.29253084                               "
     y3="    2.25416072                               "
     z3="   -0.20747239                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.59827475                               "
     y3="    2.02078447                               "
     z3="    2.13594991                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.71288337                               "
     y3="   -0.16889375                               "
     z3="   -0.97137382                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.29253084                               "
     y3="   -2.25416072                               "
     z3="    0.20747239                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.59827475                               "
     y3="   -2.02078447                               "
     z3="   -2.13594991                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.586017215181E+00 -6.946012854567E-02 -1.421246748169E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.673023991102E+00  4.238593078897E+00 -6.162507308169E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.544974948351E+00  1.756789139223E+00  3.944046262746E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32918003  0.72630669  0.40750986" weight="  0.01000000" />
   <kpoint coords=" -1.18161511  0.63691714  0.35684375" weight="  0.01000000" />
   <kpoint coords=" -1.03405019  0.54752759  0.30617764" weight="  0.01000000" />
   <kpoint coords=" -0.88648526  0.45813803  0.25551152" weight="  0.01000000" />
   <kpoint coords=" -0.73892034  0.36874848  0.20484541" weight="  0.01000000" />
   <kpoint coords=" -0.59135542  0.27935893  0.15417930" weight="  0.01000000" />
   <kpoint coords=" -0.44379050  0.18996938  0.10351318" weight="  0.01000000" />
   <kpoint coords=" -0.29622558  0.10057982  0.05284707" weight="  0.01000000" />
   <kpoint coords=" -0.14866066  0.01119027  0.00218096" weight="  0.01000000" />
   <kpoint coords=" -0.00109574 -0.07819928 -0.04848515" weight="  0.01000000" />
   <kpoint coords="  0.14646918 -0.16758883 -0.09915127" weight="  0.01000000" />
   <kpoint coords="  0.29403410 -0.25697839 -0.14981738" weight="  0.01000000" />
   <kpoint coords="  0.44159902 -0.34636794 -0.20048349" weight="  0.01000000" />
   <kpoint coords="  0.58916394 -0.43575749 -0.25114961" weight="  0.01000000" />
   <kpoint coords="  0.73672886 -0.52514705 -0.30181572" weight="  0.01000000" />
   <kpoint coords="  0.88429378 -0.61453660 -0.35248183" weight="  0.01000000" />
   <kpoint coords="  1.03185870 -0.70392615 -0.40314795" weight="  0.01000000" />
   <kpoint coords="  1.17942363 -0.79331570 -0.45381406" weight="  0.01000000" />
   <kpoint coords="  1.32698855 -0.88270526 -0.50448017" weight="  0.01000000" />
   <kpoint coords="  1.47455347 -0.97209481 -0.55514629" weight="  0.01000000" />
   <kpoint coords=" -1.32872901  0.72834809  0.57479956" weight="  0.02000000" />
   <kpoint coords=" -1.18116409  0.63895853  0.52413344" weight="  0.02000000" />
   <kpoint coords=" -1.03359917  0.54956898  0.47346733" weight="  0.02000000" />
   <kpoint coords=" -0.88603425  0.46017943  0.42280122" weight="  0.02000000" />
   <kpoint coords=" -0.73846933  0.37078988  0.37213510" weight="  0.02000000" />
   <kpoint coords=" -0.59090441  0.28140032  0.32146899" weight="  0.02000000" />
   <kpoint coords=" -0.44333948  0.19201077  0.27080288" weight="  0.02000000" />
   <kpoint coords=" -0.29577456  0.10262122  0.22013676" weight="  0.02000000" />
   <kpoint coords=" -0.14820964  0.01323167  0.16947065" weight="  0.02000000" />
   <kpoint coords=" -0.00064472 -0.07615789  0.11880454" weight="  0.02000000" />
   <kpoint coords="  0.14692020 -0.16554744  0.06813842" weight="  0.02000000" />
   <kpoint coords="  0.29448512 -0.25493699  0.01747231" weight="  0.02000000" />
   <kpoint coords="  0.44205004 -0.34432655 -0.03319380" weight="  0.02000000" />
   <kpoint coords="  0.58961496 -0.43371610 -0.08385992" weight="  0.02000000" />
   <kpoint coords="  0.73717988 -0.52310565 -0.13452603" weight="  0.02000000" />
   <kpoint coords="  0.88474480 -0.61249520 -0.18519214" weight="  0.02000000" />
   <kpoint coords="  1.03230972 -0.70188476 -0.23585826" weight="  0.02000000" />
   <kpoint coords="  1.17987464 -0.79127431 -0.28652437" weight="  0.02000000" />
   <kpoint coords="  1.32743956 -0.88066386 -0.33719048" weight="  0.02000000" />
   <kpoint coords="  1.47500448 -0.97005341 -0.38785659" weight="  0.02000000" />
   <kpoint coords=" -1.32827799  0.73038948  0.74208925" weight="  0.02000000" />
   <kpoint coords=" -1.18071307  0.64099993  0.69142313" weight="  0.02000000" />
   <kpoint coords=" -1.03314815  0.55161038  0.64075702" weight="  0.02000000" />
   <kpoint coords=" -0.88558323  0.46222082  0.59009091" weight="  0.02000000" />
   <kpoint coords=" -0.73801831  0.37283127  0.53942479" weight="  0.02000000" />
   <kpoint coords=" -0.59045339  0.28344172  0.48875868" weight="  0.02000000" />
   <kpoint coords=" -0.44288847  0.19405216  0.43809257" weight="  0.02000000" />
   <kpoint coords=" -0.29532355  0.10466261  0.38742646" weight="  0.02000000" />
   <kpoint coords=" -0.14775863  0.01527306  0.33676034" weight="  0.02000000" />
   <kpoint coords=" -0.00019370 -0.07411649  0.28609423" weight="  0.02000000" />
   <kpoint coords="  0.14737122 -0.16350605  0.23542812" weight="  0.02000000" />
   <kpoint coords="  0.29493614 -0.25289560  0.18476200" weight="  0.02000000" />
   <kpoint coords="  0.44250106 -0.34228515  0.13409589" weight="  0.02000000" />
   <kpoint coords="  0.59006598 -0.43167470  0.08342978" weight="  0.02000000" />
   <kpoint coords="  0.73763090 -0.52106426  0.03276366" weight="  0.02000000" />
   <kpoint coords="  0.88519582 -0.61045381 -0.01790245" weight="  0.02000000" />
   <kpoint coords="  1.03276074 -0.69984336 -0.06856856" weight="  0.02000000" />
   <kpoint coords="  1.18032566 -0.78923292 -0.11923468" weight="  0.02000000" />
   <kpoint coords="  1.32789058 -0.87862247 -0.16990079" weight="  0.02000000" />
   <kpoint coords="  1.47545550 -0.96801202 -0.22056690" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.1729342667                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.586467                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.608973                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.586471                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.802283                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">51.037838                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.802310                                                                                           
   </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">9766
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">104.620557789                                                                                       
    </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">-2960.0674070                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0301703                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.1951296                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6759729                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6759729                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3343353                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6001080                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0251108                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.5092488                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6559170                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6559170                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3124023                                                                                          
     </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">-2959.6883124                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0176704                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0269331                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6808344                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6808344                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3272713                                                                                          
     </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">-2959.6810831                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012744                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0144892                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6809970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6809970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3224357                                                                                          
     </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">-2959.6810155                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0003479                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0096725                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810099                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3212746                                                                                          
     </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">-2959.6810709                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004081                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0039068                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810434                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810434                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3192703                                                                                          
     </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">-2959.6810510                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001836                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0013307                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810476                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3184002                                                                                          
     </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">-2959.6810478                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000185                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0011205                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810477                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810477                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3183694                                                                                          
     </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">-2959.6810478                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000073                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0009725                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810478                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810478                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.3183997                                                                                          
     </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">-2959.681048                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.681048                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-592.934427                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.318400                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="10" rows="3"
      dataType="xsd:double">
 -7.282393721147E-08 -2.306081733246E-08 -3.265755660372E-08
  7.563355051207E-08  5.946342656393E-10 -1.787556852337E-10
 -1.734744845935E-01  1.552246762458E-01  3.364487632345E-01
  1.734746667739E-01 -1.552247792091E-01 -3.364482053979E-01
 -4.582635725826E-02  2.636315070775E-01 -7.345478751842E-02
 -4.244319632788E-03 -2.188539337177E-01  1.706098287420E-01
  2.820530796020E-01 -2.524706953280E-01 -5.471234790059E-01
  4.582643750789E-02 -2.636309448402E-01  7.345429630213E-02
  4.244254479142E-03  2.188538014221E-01 -1.706097118272E-01
 -2.820530181823E-01  2.524703824518E-01  5.471234363783E-01

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  2.615057319354E-07 -8.364088699007E-09  1.080712312465E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.547123479006                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.225690772995                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.547123479006                                                                                      
     </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">
  7.029775217572E-03 -9.797700288561E-04 -1.332222055667E-03
 -9.806450475722E-04  7.741916582408E-03  7.625809309492E-04
 -1.331818117462E-03  7.630322093732E-04  9.451425237401E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.119649710579E-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">
  7.029775217572E-03 -9.797700288561E-04 -1.332222055667E-03
 -9.806450475722E-04  7.741916582408E-03  7.625809309492E-04
 -1.331818117462E-03  7.630322093732E-04  9.451425237401E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.119649710579E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="10">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000000                               "
     y3="   -0.00000000                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.42337052                               "
     y3="    2.97309797                               "
     z3="    1.94044067                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.20968039                               "
     y3="    1.48834293                               "
     z3="    0.97410842                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.20968038                               "
     y3="   -1.48834292                               "
     z3="   -0.97410841                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.72385315                               "
     y3="    0.17808621                               "
     z3="    0.97730992                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.29977076                               "
     y3="    2.25792680                               "
     z3="   -0.20095656                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.61478266                               "
     y3="    2.02063227                               "
     z3="    2.12780748                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.72385313                               "
     y3="   -0.17808620                               "
     z3="   -0.97730992                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.29977077                               "
     y3="   -2.25792681                               "
     z3="    0.20095656                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.61478266                               "
     y3="   -2.02063227                               "
     z3="   -2.12780749                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.596157937216E+00 -5.988483350082E-02 -1.147611942838E-03

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.686921694869E+00  4.247364840831E+00 -5.850817116506E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.563661397582E+00  1.758715932250E+00  3.940537123015E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32893874  0.72871650  0.41252700" weight="  0.01000000" />
   <kpoint coords=" -1.18137299  0.63905717  0.36127936" weight="  0.01000000" />
   <kpoint coords=" -1.03380725  0.54939783  0.31003173" weight="  0.01000000" />
   <kpoint coords=" -0.88624150  0.45973850  0.25878409" weight="  0.01000000" />
   <kpoint coords=" -0.73867575  0.37007916  0.20753646" weight="  0.01000000" />
   <kpoint coords=" -0.59111000  0.28041982  0.15628883" weight="  0.01000000" />
   <kpoint coords=" -0.44354425  0.19076049  0.10504119" weight="  0.01000000" />
   <kpoint coords=" -0.29597850  0.10110115  0.05379356" weight="  0.01000000" />
   <kpoint coords=" -0.14841275  0.01144182  0.00254592" weight="  0.01000000" />
   <kpoint coords=" -0.00084700 -0.07821752 -0.04870171" weight="  0.01000000" />
   <kpoint coords="  0.14671875 -0.16787686 -0.09994935" weight="  0.01000000" />
   <kpoint coords="  0.29428450 -0.25753619 -0.15119698" weight="  0.01000000" />
   <kpoint coords="  0.44185025 -0.34719553 -0.20244461" weight="  0.01000000" />
   <kpoint coords="  0.58941600 -0.43685487 -0.25369225" weight="  0.01000000" />
   <kpoint coords="  0.73698175 -0.52651420 -0.30493988" weight="  0.01000000" />
   <kpoint coords="  0.88454750 -0.61617354 -0.35618752" weight="  0.01000000" />
   <kpoint coords="  1.03211325 -0.70583287 -0.40743515" weight="  0.01000000" />
   <kpoint coords="  1.17967900 -0.79549221 -0.45868279" weight="  0.01000000" />
   <kpoint coords="  1.32724475 -0.88515155 -0.50993042" weight="  0.01000000" />
   <kpoint coords="  1.47481050 -0.97481088 -0.56117805" weight="  0.01000000" />
   <kpoint coords=" -1.32888018  0.73097567  0.58022025" weight="  0.02000000" />
   <kpoint coords=" -1.18131443  0.64131633  0.52897262" weight="  0.02000000" />
   <kpoint coords=" -1.03374868  0.55165700  0.47772498" weight="  0.02000000" />
   <kpoint coords=" -0.88618293  0.46199766  0.42647735" weight="  0.02000000" />
   <kpoint coords=" -0.73861718  0.37233833  0.37522971" weight="  0.02000000" />
   <kpoint coords=" -0.59105143  0.28267899  0.32398208" weight="  0.02000000" />
   <kpoint coords=" -0.44348568  0.19301965  0.27273445" weight="  0.02000000" />
   <kpoint coords=" -0.29591993  0.10336032  0.22148681" weight="  0.02000000" />
   <kpoint coords=" -0.14835418  0.01370098  0.17023918" weight="  0.02000000" />
   <kpoint coords=" -0.00078843 -0.07595835  0.11899154" weight="  0.02000000" />
   <kpoint coords="  0.14677732 -0.16561769  0.06774391" weight="  0.02000000" />
   <kpoint coords="  0.29434307 -0.25527703  0.01649627" weight="  0.02000000" />
   <kpoint coords="  0.44190882 -0.34493636 -0.03475136" weight="  0.02000000" />
   <kpoint coords="  0.58947457 -0.43459570 -0.08599899" weight="  0.02000000" />
   <kpoint coords="  0.73704031 -0.52425503 -0.13724663" weight="  0.02000000" />
   <kpoint coords="  0.88460606 -0.61391437 -0.18849426" weight="  0.02000000" />
   <kpoint coords="  1.03217181 -0.70357371 -0.23974190" weight="  0.02000000" />
   <kpoint coords="  1.17973756 -0.79323304 -0.29098953" weight="  0.02000000" />
   <kpoint coords="  1.32730331 -0.88289238 -0.34223717" weight="  0.02000000" />
   <kpoint coords="  1.47486906 -0.97255172 -0.39348480" weight="  0.02000000" />
   <kpoint coords=" -1.32882162  0.73323484  0.74791351" weight="  0.02000000" />
   <kpoint coords=" -1.18125587  0.64357550  0.69666587" weight="  0.02000000" />
   <kpoint coords=" -1.03369012  0.55391616  0.64541824" weight="  0.02000000" />
   <kpoint coords=" -0.88612437  0.46425683  0.59417060" weight="  0.02000000" />
   <kpoint coords=" -0.73855862  0.37459749  0.54292297" weight="  0.02000000" />
   <kpoint coords=" -0.59099287  0.28493816  0.49167533" weight="  0.02000000" />
   <kpoint coords=" -0.44342712  0.19527882  0.44042770" weight="  0.02000000" />
   <kpoint coords=" -0.29586137  0.10561948  0.38918007" weight="  0.02000000" />
   <kpoint coords=" -0.14829562  0.01596015  0.33793243" weight="  0.02000000" />
   <kpoint coords=" -0.00072987 -0.07369919  0.28668480" weight="  0.02000000" />
   <kpoint coords="  0.14683588 -0.16335852  0.23543716" weight="  0.02000000" />
   <kpoint coords="  0.29440163 -0.25301786  0.18418953" weight="  0.02000000" />
   <kpoint coords="  0.44196738 -0.34267720  0.13294189" weight="  0.02000000" />
   <kpoint coords="  0.58953313 -0.43233653  0.08169426" weight="  0.02000000" />
   <kpoint coords="  0.73709888 -0.52199587  0.03044663" weight="  0.02000000" />
   <kpoint coords="  0.88466463 -0.61165520 -0.02080101" weight="  0.02000000" />
   <kpoint coords="  1.03223038 -0.70131454 -0.07204864" weight="  0.02000000" />
   <kpoint coords="  1.17979613 -0.79097388 -0.12329628" weight="  0.02000000" />
   <kpoint coords="  1.32736188 -0.88063321 -0.17454391" weight="  0.02000000" />
   <kpoint coords="  1.47492763 -0.97029255 -0.22579154" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.1929569227                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.596478                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.624671                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.596481                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.655987                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">50.711558                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.656044                                                                                           
   </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">9718
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">103.924163776                                                                                       
    </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">-2959.2752331                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0173857                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2694707                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6939975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6939975                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1792360                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4294232                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0338753                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7942004                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6203502                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6203502                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2421614                                                                                          
     </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">-2959.7292685                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0249762                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0496050                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7060567                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7060567                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.1976489                                                                                          
     </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">-2959.7063937                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0018836                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0170963                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063093                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2029498                                                                                          
     </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">-2959.7063588                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002244                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0128527                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063397                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2035424                                                                                          
     </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">-2959.7064224                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004963                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0042914                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063908                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063908                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2048381                                                                                          
     </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">-2959.7063979                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0002122                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005420                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063952                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.7063952                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2054104                                                                                          
     </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">-2959.706395                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.706395                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-594.037687                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.205410                                                                                           
     </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">
  9.108417516856E-09  6.933553100984E-08  1.088550632288E-07
  2.933654845901E-09  8.137760439635E-08 -7.441614539067E-08
  5.517240509963E-02 -4.939233820085E-02 -1.070362282765E-01
 -5.517289540537E-02  4.939226187923E-02  1.070355955103E-01
 -4.326098193984E-02  7.494616649913E-02 -1.043520502782E-01
  7.638977808667E-02 -1.045924838814E-01  4.020855926681E-02
  1.119405887178E-02 -1.005964993896E-02 -2.177301345022E-02
  4.326175699640E-02 -7.494697421621E-02  1.043524250494E-01
 -7.638960396558E-02  1.045931815393E-01 -4.020842049443E-02
 -1.119356000385E-02  1.006017615427E-02  2.177293330715E-02

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
  9.697819119639E-07  4.905476161984E-07 -1.649268453622E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.107036228277                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.602276596893E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.107036228277                                                                                      
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.935309946403E-03 -5.617437891711E-04 -6.498946596659E-04
 -5.618982716662E-04  7.396035192679E-03  3.111111663492E-04
 -6.498240416083E-04  3.111902989276E-04  8.219477786802E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.111389439775E-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">
  6.935309946403E-03 -5.617437891711E-04 -6.498946596659E-04
 -5.618982716662E-04  7.396035192679E-03  3.111111663492E-04
 -6.498240416083E-04  3.111902989276E-04  8.219477786802E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.111389439775E-02                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module dictRef="Geom. Optim" role="step" serial="11">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000001                               "
     y3="   -0.00000001                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.45768158                               "
     y3="    2.98937776                               "
     z3="    1.95061839                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.22369942                               "
     y3="    1.49929041                               "
     z3="    0.98528221                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.22369938                               "
     y3="   -1.49929040                               "
     z3="   -0.98528218                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.74152028                               "
     y3="    0.19281906                               "
     z3="    0.98682232                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31139358                               "
     y3="    2.26396748                               "
     z3="   -0.19055143                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.64119080                               "
     y3="    2.02048174                               "
     z3="    2.11493522                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.74152025                               "
     y3="   -0.19281903                               "
     z3="   -0.98682233                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31139360                               "
     y3="   -2.26396749                               "
     z3="    0.19055143                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.64119081                               "
     y3="   -2.02048176                               "
     z3="   -2.11493522                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.612497539353E+00 -4.456579175623E-02  1.975585598907E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.709233268800E+00  4.261486499844E+00 -5.352239308243E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.593632337035E+00  1.761834795305E+00  3.935003313404E+00

   </latticeVector>
  </lattice>
  <propertyList title="k-points" dictRef="siesta:kpoints">
   <property dictRef="siesta:nkpnt">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <kpoint coords=" -1.32859304  0.73257746  0.42060702" weight="  0.01000000" />
   <kpoint coords=" -1.18102144  0.64248574  0.36842270" weight="  0.01000000" />
   <kpoint coords=" -1.03344984  0.55239402  0.31623837" weight="  0.01000000" />
   <kpoint coords=" -0.88587825  0.46230230  0.26405405" weight="  0.01000000" />
   <kpoint coords=" -0.73830665  0.37221058  0.21186973" weight="  0.01000000" />
   <kpoint coords=" -0.59073505  0.28211886  0.15968541" weight="  0.01000000" />
   <kpoint coords=" -0.44316345  0.19202714  0.10750109" weight="  0.01000000" />
   <kpoint coords=" -0.29559186  0.10193542  0.05531677" weight="  0.01000000" />
   <kpoint coords=" -0.14802026  0.01184370  0.00313245" weight="  0.01000000" />
   <kpoint coords=" -0.00044866 -0.07824802 -0.04905188" weight="  0.01000000" />
   <kpoint coords="  0.14712293 -0.16833974 -0.10123620" weight="  0.01000000" />
   <kpoint coords="  0.29469453 -0.25843146 -0.15342052" weight="  0.01000000" />
   <kpoint coords="  0.44226613 -0.34852318 -0.20560484" weight="  0.01000000" />
   <kpoint coords="  0.58983772 -0.43861490 -0.25778916" weight="  0.01000000" />
   <kpoint coords="  0.73740932 -0.52870662 -0.30997348" weight="  0.01000000" />
   <kpoint coords="  0.88498092 -0.61879834 -0.36215781" weight="  0.01000000" />
   <kpoint coords="  1.03255252 -0.70889006 -0.41434213" weight="  0.01000000" />
   <kpoint coords="  1.18012411 -0.79898178 -0.46652645" weight="  0.01000000" />
   <kpoint coords="  1.32769571 -0.88907350 -0.51871077" weight="  0.01000000" />
   <kpoint coords="  1.47526731 -0.97916522 -0.57089509" weight="  0.01000000" />
   <kpoint coords=" -1.32916486  0.73518952  0.58895157" weight="  0.02000000" />
   <kpoint coords=" -1.18159327  0.64509780  0.53676724" weight="  0.02000000" />
   <kpoint coords=" -1.03402167  0.55500608  0.48458292" weight="  0.02000000" />
   <kpoint coords=" -0.88645007  0.46491436  0.43239860" weight="  0.02000000" />
   <kpoint coords=" -0.73887848  0.37482264  0.38021428" weight="  0.02000000" />
   <kpoint coords=" -0.59130688  0.28473092  0.32802996" weight="  0.02000000" />
   <kpoint coords=" -0.44373528  0.19463920  0.27584564" weight="  0.02000000" />
   <kpoint coords=" -0.29616369  0.10454748  0.22366132" weight="  0.02000000" />
   <kpoint coords=" -0.14859209  0.01445575  0.17147699" weight="  0.02000000" />
   <kpoint coords=" -0.00102049 -0.07563597  0.11929267" weight="  0.02000000" />
   <kpoint coords="  0.14655111 -0.16572769  0.06710835" weight="  0.02000000" />
   <kpoint coords="  0.29412270 -0.25581941  0.01492403" weight="  0.02000000" />
   <kpoint coords="  0.44169430 -0.34591113 -0.03726029" weight="  0.02000000" />
   <kpoint coords="  0.58926590 -0.43600285 -0.08944461" weight="  0.02000000" />
   <kpoint coords="  0.73683749 -0.52609457 -0.14162893" weight="  0.02000000" />
   <kpoint coords="  0.88440909 -0.61618629 -0.19381326" weight="  0.02000000" />
   <kpoint coords="  1.03198069 -0.70627801 -0.24599758" weight="  0.02000000" />
   <kpoint coords="  1.17955228 -0.79636973 -0.29818190" weight="  0.02000000" />
   <kpoint coords="  1.32712388 -0.88646145 -0.35036622" weight="  0.02000000" />
   <kpoint coords="  1.47469548 -0.97655317 -0.40255054" weight="  0.02000000" />
   <kpoint coords=" -1.32973669  0.73780157  0.75729611" weight="  0.02000000" />
   <kpoint coords=" -1.18216510  0.64770985  0.70511179" weight="  0.02000000" />
   <kpoint coords=" -1.03459350  0.55761813  0.65292747" weight="  0.02000000" />
   <kpoint coords=" -0.88702190  0.46752641  0.60074315" weight="  0.02000000" />
   <kpoint coords=" -0.73945030  0.37743469  0.54855883" weight="  0.02000000" />
   <kpoint coords=" -0.59187871  0.28734297  0.49637451" weight="  0.02000000" />
   <kpoint coords=" -0.44430711  0.19725125  0.44419019" weight="  0.02000000" />
   <kpoint coords=" -0.29673551  0.10715953  0.39200586" weight="  0.02000000" />
   <kpoint coords=" -0.14916392  0.01706781  0.33982154" weight="  0.02000000" />
   <kpoint coords=" -0.00159232 -0.07302391  0.28763722" weight="  0.02000000" />
   <kpoint coords="  0.14597928 -0.16311563  0.23545290" weight="  0.02000000" />
   <kpoint coords="  0.29355087 -0.25320735  0.18326858" weight="  0.02000000" />
   <kpoint coords="  0.44112247 -0.34329907  0.13108426" weight="  0.02000000" />
   <kpoint coords="  0.58869407 -0.43339079  0.07889994" weight="  0.02000000" />
   <kpoint coords="  0.73626567 -0.52348251  0.02671561" weight="  0.02000000" />
   <kpoint coords="  0.88383726 -0.61357423 -0.02546871" weight="  0.02000000" />
   <kpoint coords="  1.03140886 -0.70366595 -0.07765303" weight="  0.02000000" />
   <kpoint coords="  1.17898046 -0.79375767 -0.12983735" weight="  0.02000000" />
   <kpoint coords="  1.32655205 -0.88384939 -0.18202167" weight="  0.02000000" />
   <kpoint coords="  1.47412365 -0.97394111 -0.23420599" weight="  0.02000000" />
   <property dictRef="siesta:kcutof">
    <scalar dataType="xsd:double" units="siestaUnits:angstrom">11.2254184836                                                                                       
    </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">
           5          -5           0
           0          -5           5
           4           0           0

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

   </array>
  </property>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.612709                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.649915                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.612709                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.423384                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">50.191915                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.423489                                                                                           
   </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">9674
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property title="Mesh" dictRef="siesta:ntm">
    <array units="cmlUnits:countable" size="3" dataType="xsd:integer">
          30          30          30

    </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">102.820139502                                                                                       
    </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">-2958.9186068                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0279046                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4194258                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6518574                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6518574                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9335355                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.0295924                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0520449                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.2103617                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4793347                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.4793347                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0783846                                                                                          
     </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">-2959.7362248                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0381374                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0782123                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810292                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6810292                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9760012                                                                                          
     </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">-2959.6816634                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0033404                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0210327                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6815845                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6815845                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9888994                                                                                          
     </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">-2959.6815708                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0004070                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0233317                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6815801                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6815801                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9904319                                                                                          
     </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">-2959.6818865                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0012098                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0107816                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817696                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9906872                                                                                          
     </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">-2959.6818159                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0005304                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0012844                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817984                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817984                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9927557                                                                                          
     </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">-2959.6817986                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000412                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0008283                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817986                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817986                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9928396                                                                                          
     </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">-2959.681799                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.681799                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-595.929163                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.992840                                                                                           
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix units="siestaUnits:evpa" columns="10" rows="3"
      dataType="xsd:double">
  1.470193686165E-07  9.758646462663E-08  2.284464345130E-08
 -7.655555267613E-08 -1.277663594876E-07 -7.659410532788E-08
  4.825106406031E-01 -4.318061829698E-01 -9.358804393673E-01
 -4.825113187733E-01  4.318059039955E-01  9.358787860016E-01
 -6.602706929770E-02 -1.549622222177E-01 -1.258617837026E-01
  1.799812881894E-01  5.303746510328E-02 -9.492935559271E-02
 -5.292264611959E-01  4.732401369251E-01  1.025840940644E+00
  6.602686565390E-02  1.549624069510E-01  1.258621500281E-01
 -1.799814106961E-01 -5.303693378151E-02  9.492991596131E-02
  5.292263258497E-01 -4.732401165903E-01 -1.025839741417E+00

     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.069203116011E-06  4.272356704244E-07  4.188057160451E-07

     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.02584094064                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.442715946035                                                                                      
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">1.02584094064                                                                                       
     </scalar>
    </property>
   </propertyList>
   <property title="Stress" dictRef="siesta:stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.740578075657E-03  1.691876606675E-04  4.627859986663E-04
  1.689963304852E-04  6.906960895932E-03 -4.735201896430E-04
  4.628745585305E-04 -4.734219580360E-04  6.148628506498E-03

    </matrix>
   </property>
   <property title="Pressure (Static)" dictRef="siesta:psol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.977828619526E-03                                                                                 
    </scalar>
   </property>
   <property title="Total Stress" dictRef="siesta:tstress">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa3" columns="3" rows="3" dataType="xsd:double">
  6.740578075657E-03  1.691876606675E-04  4.627859986663E-04
  1.689963304852E-04  6.906960895932E-03 -4.735201896430E-04
  4.628745585305E-04 -4.734219580360E-04  6.148628506498E-03

    </matrix>
   </property>
   <property title="Pressure (Total)" dictRef="siesta:tpsol">
    <scalar dataType="xsd:double" units="siestaUnits:kBar">-0.977828619526E-03                                                                                 
    </scalar>
   </property>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="Mg" id="a1" ref="siesta:e001"
     x3="   -0.00000001                               "
     y3="   -0.00000001                               "
     z3="   -0.00000000                               " />
    <atom elementType="Mg" id="a2" ref="siesta:e001"
     x3="    6.45768158                               "
     y3="    2.98937776                               "
     z3="    1.95061839                               " />
    <atom elementType="C" id="a3" ref="siesta:e002"
     x3="    3.22369942                               "
     y3="    1.49929041                               "
     z3="    0.98528221                               " />
    <atom elementType="C" id="a4" ref="siesta:e002"
     x3="   -3.22369938                               "
     y3="   -1.49929040                               "
     z3="   -0.98528218                               " />
    <atom elementType="O" id="a5" ref="siesta:e003"
     x3="    3.74152028                               "
     y3="    0.19281906                               "
     z3="    0.98682232                               " />
    <atom elementType="O" id="a6" ref="siesta:e003"
     x3="    3.31139358                               "
     y3="    2.26396748                               "
     z3="   -0.19055143                               " />
    <atom elementType="O" id="a7" ref="siesta:e003"
     x3="    2.64119080                               "
     y3="    2.02048174                               "
     z3="    2.11493522                               " />
    <atom elementType="O" id="a8" ref="siesta:e003"
     x3="   -3.74152025                               "
     y3="   -0.19281903                               "
     z3="   -0.98682233                               " />
    <atom elementType="O" id="a9" ref="siesta:e003"
     x3="   -3.31139360                               "
     y3="   -2.26396749                               "
     z3="    0.19055143                               " />
    <atom elementType="O" id="a10" ref="siesta:e003"
     x3="   -2.64119081                               "
     y3="   -2.02048176                               "
     z3="   -2.11493522                               " />
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  5.612497539353E+00 -4.456579175623E-02  1.975585598907E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.709233268800E+00  4.261486499844E+00 -5.352239308243E-02

   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
  3.593632337035E+00  1.761834795305E+00  3.935003313404E+00

   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom                ">
   5.612709                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom                ">
   5.649915                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom                ">
   5.612709                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="units:degree                  ">49.423384                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="units:degree                  ">50.191915                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="units:degree                  ">49.423489                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.99284                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">60
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords=" -1.32859304  0.73257746  0.42060702" weight="  0.01000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.595747572368E+01 -2.587836909748E+01 -2.333996397723E+01 -2.310246524119E+01
 -2.280766329584E+01 -2.265671727498E+01 -1.352538015119E+01 -1.320576405671E+01
 -1.123172571241E+01 -1.107846226227E+01 -1.094291532562E+01 -1.059915660705E+01
 -1.050462711109E+01 -1.012958280229E+01 -7.479383638596E+00 -7.390527399804E+00
 -6.927450568991E+00 -6.631885924027E+00 -6.263272383840E+00 -6.124070278070E+00
 -5.773556467099E+00 -5.551347331415E+00 -5.467176101301E+00 -5.427081710725E+00
 -1.162606385090E+00 -8.269215463961E-01  3.097332495346E+00  3.173763887994E+00
  5.511930258371E+00  5.698668661078E+00  7.505575298204E+00  8.179088664603E+00
  8.433557028928E+00  8.872800128047E+00

     </array>
    </property>
    <kpoint coords=" -1.18102144  0.64248574  0.36842270" weight="  0.01000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.591144604307E+01 -2.576651065403E+01 -2.349782935833E+01 -2.314927260082E+01
 -2.284164535332E+01 -2.267718054131E+01 -1.325909994697E+01 -1.248145574926E+01
 -1.148977477465E+01 -1.127675097810E+01 -1.126999995419E+01 -1.046563813335E+01
 -1.025745993473E+01 -9.920853327818E+00 -7.992463429670E+00 -7.669804920459E+00
 -7.097949751717E+00 -6.761428898201E+00 -6.565460073331E+00 -6.194464963826E+00
 -5.700463131708E+00 -5.426154932826E+00 -5.368207784460E+00 -5.213869367767E+00
 -1.145051096232E+00 -4.723390644020E-01  3.778690174085E+00  3.937581173939E+00
  4.640449575644E+00  5.138449266620E+00  7.344533992415E+00  8.150344489339E+00
  8.593261579382E+00  9.105581353281E+00

     </array>
    </property>
    <kpoint coords=" -1.03344984  0.55239402  0.31623837" weight="  0.01000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.595747572368E+01 -2.587836909748E+01 -2.333996397723E+01 -2.310246524119E+01
 -2.280766329584E+01 -2.265671727498E+01 -1.352538015119E+01 -1.320576405671E+01
 -1.123172571241E+01 -1.107846226227E+01 -1.094291532562E+01 -1.059915660705E+01
 -1.050462711109E+01 -1.012958280229E+01 -7.479383638596E+00 -7.390527399804E+00
 -6.927450568991E+00 -6.631885924027E+00 -6.263272383840E+00 -6.124070278070E+00
 -5.773556467099E+00 -5.551347331415E+00 -5.467176101301E+00 -5.427081710725E+00
 -1.162606385090E+00 -8.269215463961E-01  3.097332495346E+00  3.173763887994E+00
  5.511930258371E+00  5.698668661078E+00  7.505575298204E+00  8.179088664603E+00
  8.433557028928E+00  8.872800128047E+00

     </array>
    </property>
    <kpoint coords=" -0.88587825  0.46230230  0.26405405" weight="  0.01000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.612689471681E+01 -2.594300560827E+01 -2.310832724560E+01 -2.298481648039E+01
 -2.270570979026E+01 -2.268098287157E+01 -1.393349437163E+01 -1.385759765989E+01
 -1.100898610370E+01 -1.094354961255E+01 -1.088764018583E+01 -1.087919636715E+01
 -1.064023758545E+01 -1.030023873505E+01 -6.825621830528E+00 -6.741218580333E+00
 -6.640918283230E+00 -6.431134985279E+00 -6.260050966071E+00 -6.170800050899E+00
 -5.685291749145E+00 -5.622912296556E+00 -5.481750376860E+00 -5.362891289743E+00
 -1.485049242911E+00 -1.264299478233E+00  1.800237005056E+00  2.699071251324E+00
  6.392402160960E+00  6.557581231287E+00  7.751937556720E+00  7.919674798597E+00
  8.413566540594E+00  8.527171335352E+00

     </array>
    </property>
    <kpoint coords=" -0.73830665  0.37221058  0.21186973" weight="  0.01000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.626247728283E+01 -2.578782232770E+01 -2.309119642989E+01 -2.299441122837E+01
 -2.278672479133E+01 -2.259603523910E+01 -1.388159482309E+01 -1.375056869710E+01
 -1.138846020381E+01 -1.108468641887E+01 -1.092529996583E+01 -1.079873386429E+01
 -1.073630809195E+01 -9.867905513356E+00 -6.937810715331E+00 -6.736243947690E+00
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 -1.153256170171E+01 -1.119515659093E+01 -1.114822256918E+01 -1.058359482275E+01
 -1.027691536848E+01 -1.006718990877E+01 -7.864505508578E+00 -7.650998053935E+00
 -6.655617323816E+00 -6.622317343683E+00 -6.354859645348E+00 -6.045782087388E+00
 -5.817389964722E+00 -5.765607330978E+00 -5.360110862435E+00 -5.237157081474E+00
 -9.726703282078E-01 -8.697553456053E-01  2.612018166454E+00  4.094262509201E+00
  5.017214703307E+00  5.632233470297E+00  7.459046139449E+00  8.088028414862E+00
  8.507718612385E+00  9.055104099594E+00

     </array>
    </property>
    <kpoint coords="  0.88383726 -0.61357423 -0.02546871" weight="  0.02000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.593207568467E+01 -2.581286421921E+01 -2.328416268036E+01 -2.309082770182E+01
 -2.293221732749E+01 -2.278996234663E+01 -1.328018348112E+01 -1.297227293765E+01
 -1.145960827717E+01 -1.112576014031E+01 -1.093864722254E+01 -1.054606898294E+01
 -1.021346403410E+01 -1.012196940641E+01 -7.705691244417E+00 -7.547379044133E+00
 -6.961039039277E+00 -6.694423961787E+00 -6.525780892901E+00 -6.030678905064E+00
 -5.816788567798E+00 -5.704026093724E+00 -5.414518510054E+00 -5.222626840445E+00
 -1.036338008457E+00 -7.918988687851E-01  3.362918163247E+00  3.669303992625E+00
  5.196645599130E+00  5.237189339391E+00  7.606027606683E+00  7.921389252813E+00
  8.300334114292E+00  9.211215393742E+00

     </array>
    </property>
    <kpoint coords="  1.03140886 -0.70366595 -0.07765303" weight="  0.02000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.587290008690E+01 -2.581289238634E+01 -2.327245278973E+01 -2.315493760531E+01
 -2.296721360407E+01 -2.282215245945E+01 -1.312939871836E+01 -1.255661642219E+01
 -1.151740085682E+01 -1.134121048947E+01 -1.085395444527E+01 -1.081259384897E+01
 -1.014188839426E+01 -9.992674199951E+00 -7.943728022831E+00 -7.813904570036E+00
 -6.906023826443E+00 -6.722687862322E+00 -6.676810615209E+00 -5.999384229232E+00
 -5.774634462619E+00 -5.757819906633E+00 -5.274267376401E+00 -5.102866596111E+00
 -9.614641617166E-01 -7.278193874278E-01  3.707697191915E+00  3.926421602849E+00
  4.670505608399E+00  4.991328504651E+00  7.555844251346E+00  7.780023015034E+00
  8.530397127903E+00  9.288932215348E+00

     </array>
    </property>
    <kpoint coords="  1.17898046 -0.79375767 -0.12983735" weight="  0.02000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.589181650230E+01 -2.577666171641E+01 -2.335699319559E+01 -2.321528164600E+01
 -2.286665687219E+01 -2.279941842926E+01 -1.256422021697E+01 -1.252456209645E+01
 -1.188908487333E+01 -1.138478609878E+01 -1.111478732478E+01 -1.083260328623E+01
 -1.022534643507E+01 -9.977103707468E+00 -8.129124640415E+00 -7.821545076557E+00
 -6.900284291917E+00 -6.615691306926E+00 -6.545266439613E+00 -6.164014868587E+00
 -5.772213345916E+00 -5.646192005676E+00 -5.176518481085E+00 -5.062255275764E+00
 -8.876345350683E-01 -7.377450946190E-01  3.440510020219E+00  4.056746626272E+00
  4.718113880593E+00  4.907847420791E+00  7.485994519190E+00  7.782612349052E+00
  8.813044872133E+00  9.222093691573E+00

     </array>
    </property>
    <kpoint coords="  1.32655205 -0.88384939 -0.18202167" weight="  0.02000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.587662056602E+01 -2.582440551743E+01 -2.343507693724E+01 -2.320512396309E+01
 -2.279800366267E+01 -2.271091265996E+01 -1.316463280683E+01 -1.256771376869E+01
 -1.148501584024E+01 -1.135582928504E+01 -1.086950284583E+01 -1.085693151634E+01
 -1.033088076781E+01 -9.959313475405E+00 -7.978354514695E+00 -7.830631671134E+00
 -6.905457965721E+00 -6.696522149880E+00 -6.527986799029E+00 -6.107815135468E+00
 -5.698357367500E+00 -5.547746956157E+00 -5.322972450633E+00 -5.213967749408E+00
 -1.011408439966E+00 -6.543420000941E-01  3.511540100684E+00  3.920950756907E+00
  4.719849204661E+00  5.215281179203E+00  7.455832844303E+00  7.950449290374E+00
  8.728791920496E+00  9.079402872201E+00

     </array>
    </property>
    <kpoint coords="  1.47412365 -0.97394111 -0.23420599" weight="  0.02000000" />
    <property dictRef="siesta:eigenenergies">
     <array units="siestaUnits:ev" size="34" dataType="xsd:double">
 -2.592236549601E+01 -2.583363275952E+01 -2.340167894137E+01 -2.307233545640E+01
 -2.289818289230E+01 -2.267894178898E+01 -1.333796432156E+01 -1.296303116892E+01
 -1.131633899209E+01 -1.117611832177E+01 -1.102570709927E+01 -1.055164319304E+01
 -1.035343860657E+01 -1.006013467504E+01 -7.755888048384E+00 -7.614357687508E+00
 -6.905985754881E+00 -6.695018164156E+00 -6.360071175339E+00 -6.187931345611E+00
 -5.787671544039E+00 -5.526177558991E+00 -5.380160811451E+00 -5.326512747626E+00
 -1.109591995416E+00 -7.083103123567E-01  3.423673288118E+00  3.506064081199E+00
  5.160209099469E+00  5.386742257365E+00  7.425625120238E+00  8.138852726078E+00
  8.539293304032E+00  8.974681219607E+00

     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-595.929163                                                                                         
    </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">1099.378977                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2242.017136                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-348.099215                                                                                         
    </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">-35.059996                                                                                          
    </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">6.520207                                                                                            
    </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">-695.764816                                                                                         
    </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">-2959.681799                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.681799                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.681799                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-595.9291630                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2242.0171356                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">949.8571937                                                                                         
    </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">-695.7648158                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3825.9709187                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1629.8203934                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2959.6817986                                                                                       
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Force Summary">
  <!--Output: matrix fa(1:3,1:na_u)-->
   <property dictRef="siesta:forces">
   <!--In matrix, row (first) index is fastest-->
    <matrix units="siestaUnits:evpa" columns="10" rows="3" dataType="xsd:double">
  1.470193686165E-07  9.758646462663E-08  2.284464345130E-08
 -7.655555267613E-08 -1.277663594876E-07 -7.659410532788E-08
  4.825106406031E-01 -4.318061829698E-01 -9.358804393673E-01
 -4.825113187733E-01  4.318059039955E-01  9.358787860016E-01
 -6.602706929770E-02 -1.549622222177E-01 -1.258617837026E-01
  1.799812881894E-01  5.303746510328E-02 -9.492935559271E-02
 -5.292264611959E-01  4.732401369251E-01  1.025840940644E+00
  6.602686565390E-02  1.549624069510E-01  1.258621500281E-01
 -1.799814106961E-01 -5.303693378151E-02  9.492991596131E-02
  5.292263258497E-01 -4.732401165903E-01 -1.025839741417E+00

    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">
 -1.069203116011E-06  4.272356704244E-07  4.188057160451E-07

    </array>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
  9.171095718177E-02  2.301933473510E-03  6.296573740654E-03
  2.299330273316E-03  9.397472855787E-02 -6.442620996244E-03
  6.297778668455E-03 -6.441284476646E-03  8.365700973371E-02

   </matrix>
  </property>
  <property dictRef="siesta:cstress">
  <!--In matrix, row (first) index is fastest-->
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3"
    dataType="xsd:double">
  9.171095718177E-02  2.300631873413E-03  6.297176204554E-03
  2.300631873413E-03  9.397472855787E-02 -6.441952736445E-03
  6.297176204554E-03 -6.441952736445E-03  8.365700973371E-02

   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">95.1306188566                                                                                       
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-143.846412561                                                                                      
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-166.829750959                                                                                      
    </scalar>
   </property>
  </propertyList>
 </module>
 <metadata name="siesta:EndTime" content="2023-01-19T14-13-19" />
 <metadata name="dc:contributor" content="Siesta-CML" />
</cml>
