<?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">-21.1454 -9.2413 -8.4440 -8.0888 -7.9734 -7.1808 -6.5284 -6.2049 -5.9136 -5.9084 -5.9071 -5.8763 -5.7603 -5.5220 -5.4972 -5.4181 -5.3376 -5.3217 -5.2271 -5.1999 -5.1891 -5.1053 -5.0957 -5.0544 -5.0142 -4.9748 -4.9464 -4.7573 -4.7082 -4.6624 -4.5821 -4.5599 -4.5296 -4.5271 -4.4621 -4.4523 -4.3937 -4.3565 -4.3419 -4.2790 -4.2691 -4.2579 -4.2404 -4.1865 -4.1713 -4.1641 -4.1218 -4.1097 -4.0859 -4.0441 -4.0006 -3.9828 -3.9673 -3.9643 -3.9301 -3.9166 -3.8117 -3.7969 -3.7850 -3.7424 -3.7195 -3.7050 -3.6824 -3.5499 -3.5269 -3.3594 -3.2071 -2.7784 -2.4798 -2.1434 -1.6636 -1.4283 -0.8688 -0.2362 0.6566 0.7029 1.2618 1.5974 1.8056 1.8884 2.1913 2.6554 2.8194 2.9656 3.3979 3.5374 4.1895 4.2802 -21.1443 -9.2270 -8.5024 -7.9551 -7.9321 -7.1152 -6.6913 -6.1842 -5.9169 -5.9110 -5.8929 -5.8189 -5.7528 -5.5930 -5.5015 -5.4320 -5.3905 -5.3055 -5.2376 -5.2087 -5.1736 -5.1276 -5.0872 -5.0455 -4.9760 -4.9517 -4.9503 -4.7935 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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">-43.59478827</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-43.59197998</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-43.59338413</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4504</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4454745E-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="3.04536"
                        yFract="0.70903533"
                        z3="7.06846"
                        zFract="0.28742116"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.39051"
                        xFract="0.39355443"
                        y3="0.9011"
                        yFract="0.20979843"
                        z3="7.79598"
                        zFract="0.31700393"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.10856"
                        xFract="0.84103242"
                        y3="0.9011"
                        yFract="0.20979843"
                        z3="7.79598"
                        zFract="0.31700393"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="3.22751"
                        yFract="0.75144436"
                        z3="7.29501"
                        zFract="0.29663325"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="1.01741"
                        yFract="0.23687828"
                        z3="6.05986"
                        zFract="0.24640898"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.51928"
                        xFract="0.41475409"
                        y3="3.31519"
                        yFract="0.77185844"
                        z3="4.57063"
                        zFract="0.18585318"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.97979"
                        xFract="0.81983275"
                        y3="3.31519"
                        yFract="0.77185844"
                        z3="4.57063"
                        zFract="0.18585318"/>
                  <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="0.91859"
                        yFract="0.21387053"
                        z3="5.8249"
                        zFract="0.23685492"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.71246"
                        xFract="0.11729371"
                        y3="2.51925"
                        yFract="0.58654387"
                        z3="4.85192"
                        zFract="0.19729113"/>
               </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>
