<?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">2022-08-03T18:33:26.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.10429492"
                        xFract="0.48993204"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.25183249"
                        xFract="0.98993204"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.25183249"
                        xFract="0.98993204"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.10429492"
                        xFract="0.48993204"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.10429492"
                        xFract="0.48993204"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.25183249"
                        xFract="0.98993204"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.10429492"
                        xFract="0.48993204"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.25183249"
                        xFract="0.98993204"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.25183249"
                        xFract="0.98993204"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.25183249"
                        xFract="0.98993204"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.10429492"
                        xFract="0.48993204"
                        y3="2.10429492"
                        yFract="0.48993204"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.10429492"
                        xFract="0.48993204"
                        y3="4.25183249"
                        yFract="0.98993204"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.03052614"
                        xFract="0.23993204"
                        y3="1.03052614"
                        yFract="0.23993204"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.17806371"
                        xFract="0.73993204"
                        y3="3.17806371"
                        yFract="0.73993204"
                        z3="4.14753768"
                        zFract="0.14395446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <formula concise="Cu12O2">
                  <atomArray count="12 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">794.5508000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.2O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14CuCuCuCuCuCuCuCuCuCuCuCuO0O4/rB:;;;;;;;;;;;;s1s9s10s11;/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">144.0000</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 2</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">8 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1848">-22.3467 -19.4747 -11.2863 -9.6491 -9.1624 -8.9601 -8.6735 -7.3704 -7.2764 -7.2683 -7.0647 -6.8170 -6.7002 -6.6434 -6.4942 -6.4938 -6.4570 -6.4173 -6.3479 -6.1768 -6.1118 -6.0370 -6.0305 -5.8867 -5.8697 -5.8690 -5.8468 -5.7732 -5.7338 -5.7014 -5.6394 -5.6051 -5.5953 -5.4010 -5.3851 -5.3345 -5.3197 -5.2852 -5.2296 -5.1978 -5.1406 -5.1336 -5.0815 -5.0537 -4.9304 -4.9290 -4.8829 -4.8351 -4.8216 -4.7397 -4.7048 -4.6753 -4.6598 -4.6520 -4.6268 -4.6238 -4.5959 -4.5821 -4.5202 -4.4945 -4.4672 -4.4637 -4.4546 -4.3860 -4.3495 -4.3219 -4.0866 -3.8920 -3.5934 -2.8817 -2.8019 -2.4066 -2.3797 -1.5667 -0.3304 -0.0177 0.1960 0.4340 0.5402 1.1196 1.3847 1.6244 1.6888 2.1136 2.4037 3.2707 3.5779 3.8581 -22.3420 -19.4752 -11.1603 -9.5973 -9.1432 -8.9894 -8.6112 -7.4037 -7.2781 -7.2216 -7.0075 -6.7864 -6.7263 -6.6208 -6.5337 -6.4992 -6.4816 -6.4249 -6.3585 -6.1837 -6.0827 -6.0378 -5.9815 -5.9424 -5.9323 -5.8804 -5.8623 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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">-54.01740092</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-54.01196955</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-54.01468523</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.9356</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8475945E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.10429"
                        xFract="0.48993089"
                        y3="4.25183"
                        yFract="0.98993146"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.09563"
                        xFract="0.95356423"
                        y3="4.09563"
                        yFract="0.95356423"
                        z3="10.47915"
                        zFract="0.36371469"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.10435"
                        xFract="0.02429527"
                        y3="1.95671"
                        yFract="0.45557061"
                        z3="9.27093"
                        zFract="0.32177929"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.2605"
                        xFract="0.52630046"
                        y3="2.2605"
                        yFract="0.52630046"
                        z3="10.47915"
                        zFract="0.36371469"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.95671"
                        xFract="0.45557061"
                        y3="0.10435"
                        yFract="0.02429527"
                        z3="9.27093"
                        zFract="0.32177929"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.11128"
                        xFract="0.95720793"
                        y3="4.11128"
                        yFract="0.95720793"
                        z3="7.90013"
                        zFract="0.27420099"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.24485"
                        xFract="0.52265675"
                        y3="2.24485"
                        yFract="0.52265675"
                        z3="7.90013"
                        zFract="0.27420099"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.08953"
                        xFract="0.0208448"
                        y3="1.97153"
                        yFract="0.45902107"
                        z3="6.63208"
                        zFract="0.23018899"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.25183"
                        xFract="0.98993146"
                        y3="4.25183"
                        yFract="0.98993146"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.25183"
                        xFract="0.98993146"
                        y3="2.10429"
                        yFract="0.48993089"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.10429"
                        xFract="0.48993089"
                        y3="2.10429"
                        yFract="0.48993089"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="1.97153"
                        xFract="0.45902107"
                        y3="0.08953"
                        yFract="0.0208448"
                        z3="6.63208"
                        zFract="0.23018899"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.03053"
                        xFract="0.23993294"
                        y3="1.03053"
                        yFract="0.23993294"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.17806"
                        xFract="0.73993118"
                        y3="3.17806"
                        yFract="0.73993118"
                        z3="4.14754"
                        zFract="0.14395454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <formula concise="Cu12O2">
                  <atomArray count="12 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">794.5508000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.2O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14CuCuCuCuCuCuCuCuCuCuCuCuO0O4/rB:;;s2s3;s3s4;s2;s3s4s5s6;s3s7;s6;;s7s8;s5s7s8s11;;s1s9s10s11;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
