<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T18:36:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.71246091"
                        xFract="0.11729386"
                        y3="1.07376878"
                        yFract="0.2500"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.74953766"
                        xFract="0.61729386"
                        y3="1.07376878"
                        yFract="0.2500"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.23099929"
                        xFract="0.36729386"
                        y3="3.22130635"
                        yFract="0.7500"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.26807604"
                        xFract="0.86729386"
                        y3="3.22130635"
                        yFract="0.7500"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.71246091"
                        xFract="0.11729386"
                        y3="1.07376878"
                        yFract="0.2500"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.71246091"
                        xFract="0.11729386"
                        y3="1.07376878"
                        yFract="0.2500"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.23099929"
                        xFract="0.36729386"
                        y3="3.22130635"
                        yFract="0.7500"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.26807604"
                        xFract="0.86729386"
                        y3="3.22130635"
                        yFract="0.7500"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.74953766"
                        xFract="0.61729386"
                        y3="1.07376878"
                        yFract="0.2500"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.23099929"
                        xFract="0.36729386"
                        y3="3.22130635"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.26807604"
                        xFract="0.86729386"
                        y3="3.22130635"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.74953766"
                        xFract="0.61729386"
                        y3="1.07376878"
                        yFract="0.2500"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.71246091"
                        xFract="0.11729386"
                        y3="2.14753757"
                        yFract="0.5000"
                        z3="5.03707687"
                        zFract="0.20482007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="Cu12O">
                  <atomArray count="12 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">778.5514000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13CuCuCuCuCuCuCuCuCuCuCuCuO3/rB:;;;;;;;;;;;s1s6s7;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">138.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">12 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 8 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1320">-21.1655 -9.2327 -8.4738 -8.0900 -7.9786 -7.1918 -6.5156 -6.2004 -5.9074 -5.9021 -5.8981 -5.8800 -5.7505 -5.5009 -5.4929 -5.4263 -5.3352 -5.3099 -5.2297 -5.2061 -5.1908 -5.1049 -5.0921 -5.0511 -5.0126 -4.9799 -4.9416 -4.7599 -4.7013 -4.6715 -4.5785 -4.5556 -4.5336 -4.5291 -4.4707 -4.4318 -4.3940 -4.3594 -4.3505 -4.2790 -4.2680 -4.2578 -4.2354 -4.1869 -4.1750 -4.1622 -4.1155 -4.1122 -4.0802 -4.0397 -4.0021 -3.9716 -3.9665 -3.9646 -3.9261 -3.9155 -3.8126 -3.7957 -3.7876 -3.7410 -3.7192 -3.7033 -3.6843 -3.5422 -3.5268 -3.3654 -3.2135 -2.7754 -2.4742 -2.1384 -1.6812 -1.4215 -0.8526 -0.2366 0.6347 0.7064 1.2672 1.5955 1.8031 1.8922 2.2075 2.6458 2.8290 2.9721 3.4263 3.5340 4.1870 4.2686 -21.1645 -9.2190 -8.5235 -7.9643 -7.9369 -7.1275 -6.6779 -6.1793 -5.9108 -5.9044 -5.8863 -5.8204 -5.7420 -5.5851 -5.4948 -5.4356 -5.3837 -5.3013 -5.2448 -5.2028 -5.1775 -5.1270 -5.0876 -5.0444 -4.9732 -4.9525 -4.9456 -4.7922 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-43.59456669</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-43.59210499</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-43.59333584</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4501</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4597513E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="1.07377"
                        yFract="0.25000028"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.74954"
                        xFract="0.61729424"
                        y3="2.97801"
                        yFract="0.69335458"
                        z3="7.07425"
                        zFract="0.28765659"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.40175"
                        xFract="0.39540489"
                        y3="0.82015"
                        yFract="0.19095126"
                        z3="7.80198"
                        zFract="0.31724791"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.09732"
                        xFract="0.83918195"
                        y3="0.82015"
                        yFract="0.19095126"
                        z3="7.80198"
                        zFract="0.31724791"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="3.18558"
                        yFract="0.74168202"
                        z3="7.28825"
                        zFract="0.29635837"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="0.97572"
                        yFract="0.22717181"
                        z3="6.06865"
                        zFract="0.2467664"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.51703"
                        xFract="0.41438367"
                        y3="3.28434"
                        yFract="0.7646758"
                        z3="4.5631"
                        zFract="0.18554699"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.98204"
                        xFract="0.82020318"
                        y3="3.28434"
                        yFract="0.7646758"
                        z3="4.5631"
                        zFract="0.18554699"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.74954"
                        xFract="0.61729424"
                        y3="1.07377"
                        yFract="0.25000028"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.2310"
                        xFract="0.36729398"
                        y3="3.22131"
                        yFract="0.75000085"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.26808"
                        xFract="0.86729451"
                        y3="3.22131"
                        yFract="0.75000085"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.74954"
                        xFract="0.61729424"
                        y3="0.85971"
                        yFract="0.20016181"
                        z3="5.82278"
                        zFract="0.23676871"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="2.49079"
                        yFract="0.57991768"
                        z3="4.87966"
                        zFract="0.19841911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="Cu12O">
                  <atomArray count="12 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">778.5514000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13CuCuCuCuCuCuCuCuCuCuCuCuO3/rB:;s2;s2;;s1s3s5;;s7;;s7;s8;s2s3s4s9;s1s6s7;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
