<?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">2022-08-03T18:34:24.000</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="2.10340627"
                        xFract="0.48972514"
                        y3="4.25094384"
                        yFract="0.98972514"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.25094384"
                        xFract="0.98972514"
                        y3="4.25094384"
                        yFract="0.98972514"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.25094384"
                        xFract="0.98972514"
                        y3="2.10340627"
                        yFract="0.48972514"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.10340627"
                        xFract="0.48972514"
                        y3="2.10340627"
                        yFract="0.48972514"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.10340627"
                        xFract="0.48972514"
                        y3="4.25094384"
                        yFract="0.98972514"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.25094384"
                        xFract="0.98972514"
                        y3="4.25094384"
                        yFract="0.98972514"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.10340627"
                        xFract="0.48972514"
                        y3="2.10340627"
                        yFract="0.48972514"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.25094384"
                        xFract="0.98972514"
                        y3="2.10340627"
                        yFract="0.48972514"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.25094384"
                        xFract="0.98972514"
                        y3="4.25094384"
                        yFract="0.98972514"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.25094384"
                        xFract="0.98972514"
                        y3="2.10340627"
                        yFract="0.48972514"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.10340627"
                        xFract="0.48972514"
                        y3="2.10340627"
                        yFract="0.48972514"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.10340627"
                        xFract="0.48972514"
                        y3="4.25094384"
                        yFract="0.98972514"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.02963749"
                        xFract="0.23972514"
                        y3="1.02963749"
                        yFract="0.23972514"
                        z3="9.51638148"
                        zFract="0.33029852"/>
               </atomArray>
               <bondArray>
                  <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:13CuCuCuCuCuCuCuCuCuCuCuCuO1/rB:;;;;;;;;;;;s7;/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">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">-20.9516 -9.7121 -8.7502 -8.0087 -7.8398 -7.4656 -6.3739 -6.2210 -6.0667 -5.7702 -5.6805 -5.6155 -5.5129 -5.4836 -5.4758 -5.3380 -5.3068 -5.2598 -5.2087 -5.1195 -5.0583 -5.0193 -5.0041 -4.9296 -4.8368 -4.7870 -4.6256 -4.5346 -4.5313 -4.5101 -4.4307 -4.4047 -4.3599 -4.3294 -4.2306 -4.2176 -4.1706 -4.1544 -4.1075 -4.0570 -3.9889 -3.9717 -3.9606 -3.9581 -3.8727 -3.8609 -3.8414 -3.8355 -3.8327 -3.8135 -3.6558 -3.6070 -3.6054 -3.5955 -3.5771 -3.5733 -3.5280 -3.4638 -3.4431 -3.4418 -3.4089 -3.3931 -3.3449 -3.3035 -3.1691 -3.0567 -2.9457 -2.9180 -1.5641 -1.3973 -0.5078 0.2800 0.6436 1.2525 1.8915 1.9139 2.0906 2.1658 2.3974 2.4569 2.5698 2.6564 2.7750 3.3742 3.5048 3.6886 3.7129 4.2135 -20.9464 -9.6205 -8.7322 -8.0299 -7.8343 -7.3135 -6.3369 -6.2087 -6.0324 -5.7657 -5.7075 -5.6514 -5.5198 -5.4424 -5.4305 -5.3323 -5.3064 -5.2512 -5.2328 -5.1136 -5.0867 -5.0413 -4.9962 -4.9429 -4.8090 -4.8025 -4.6458 -4.5422 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-2.6313 -2.3825 -1.6625 -0.9306 -0.4903 0.0700 0.9811 1.4369 1.5512 2.2792 2.4530 2.8406 2.8709 3.0015 3.0835 3.2320 3.5763 4.0951 4.1799 4.3818 4.7785 -20.9212 -9.2447 -8.4871 -7.8467 -7.5908 -6.8503 -6.4954 -6.0783 -5.8834 -5.7936 -5.7529 -5.6559 -5.6242 -5.4553 -5.3843 -5.3602 -5.3108 -5.2589 -5.2042 -5.1622 -5.1348 -5.0987 -5.0522 -4.9622 -4.8367 -4.7775 -4.6593 -4.6191 -4.5950 -4.5511 -4.5220 -4.4885 -4.4163 -4.4003 -4.3565 -4.3259 -4.2080 -4.1519 -4.1180 -4.0907 -4.0149 -3.9691 -3.9643 -3.8990 -3.8628 -3.8244 -3.8068 -3.7705 -3.7517 -3.7457 -3.6986 -3.6719 -3.6565 -3.6425 -3.6250 -3.5941 -3.5628 -3.5331 -3.5279 -3.5235 -3.5043 -3.4917 -3.4745 -3.3362 -3.2871 -3.2072 -2.9833 -2.8027 -2.3899 -1.9238 -1.7339 -0.1983 0.0223 0.9013 1.6830 1.8670 2.1949 2.4940 3.0077 3.0805 3.2373 3.5139 3.5989 3.7083 3.9401 4.0961 4.4526 4.7164 -20.9159 -9.2239 -8.2674 -7.8198 -7.2690 -7.2541 -6.3873 -6.0106 -5.8929 -5.8696 -5.7636 -5.6093 -5.6024 -5.4872 -5.4171 -5.3834 -5.3263 -5.3043 -5.1495 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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">-45.38300918</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-45.38020166</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-45.38160542</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1416</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5244740E-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="2.10341"
                        xFract="0.48972601"
                        y3="4.25094"
                        yFract="0.98972425"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.05832"
                        xFract="0.01357834"
                        y3="0.05832"
                        yFract="0.01357834"
                        z3="9.89808"
                        zFract="0.34354667"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-0.18054"
                        xFract="-0.04203419"
                        y3="2.23982"
                        yFract="0.52148564"
                        z3="8.61077"
                        zFract="0.29886618"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.00096"
                        xFract="0.46587311"
                        y3="2.00096"
                        yFract="0.46587311"
                        z3="9.89808"
                        zFract="0.34354667"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.23982"
                        xFract="0.52148564"
                        y3="-0.18054"
                        yFract="-0.04203419"
                        z3="8.61077"
                        zFract="0.29886618"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.06306"
                        xFract="0.94598112"
                        y3="4.06306"
                        yFract="0.94598112"
                        z3="6.77709"
                        zFract="0.23522205"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.29129"
                        xFract="0.53346913"
                        y3="2.29129"
                        yFract="0.53346913"
                        z3="6.77709"
                        zFract="0.23522205"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-0.00086"
                        xFract="-0.00020023"
                        y3="2.06014"
                        yFract="0.47965168"
                        z3="5.36927"
                        zFract="0.18635885"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.25094"
                        xFract="0.98972425"
                        y3="4.25094"
                        yFract="0.98972425"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.25094"
                        xFract="0.98972425"
                        y3="2.10341"
                        yFract="0.48972601"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.10341"
                        xFract="0.48972601"
                        y3="2.10341"
                        yFract="0.48972601"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.06014"
                        xFract="0.47965168"
                        y3="-0.00086"
                        yFract="-0.00020023"
                        z3="5.36927"
                        zFract="0.18635885"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.02964"
                        xFract="0.23972572"
                        y3="1.02964"
                        yFract="0.23972572"
                        z3="7.51166"
                        zFract="0.26071781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 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;s3;s2s4;;s6;;s6;;s7s8;s11;s3s5s7;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
