<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jun 12 2024 14:44:05) gamma-only</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.0</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="H"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.5000"
                        zFract="0.5000"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="8.1810003"
                        yFract="0.54540002"
                        z3="7.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="H2">
                  <atomArray count="2" elementType="H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">0.0</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.0</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="H"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.5000"
                        zFract="0.5000"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="8.18100035"
                        yFract="0.54540002"
                        z3="7.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="H2">
                  <atomArray count="2" elementType="H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">0.0</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">2.0000</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">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PS</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">14</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_GGA|H|07Jul1998</array>
                  <array dictRef="cc:atomType" size="1">H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">2</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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="20">-5.2206 0.0219 1.3602 0.0006 0.1511 0.1578 -0.0026 0.0275 0.8130 0.1928 0.1945 -0.0728 0.0218 0.0287 -0.0037 0.0190 0.0375 -0.0296 -0.0008 0.0182</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="6"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.000000 -3.348975 -0.000000 -0.000000 3.348975 0.000000</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">15.0</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="H"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.5000"
                           zFract="0.5000"/>
                     <atom elementType="H"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="8.1810"
                           yFract="0.5454"
                           z3="7.5000"
                           zFract="0.5000"/>
                  </atomArray>
                  <bondArray/>
                  <formula concise="H2">
                     <atomArray count="2" elementType="H"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">0.0</scalar>
                  </property>
               </molecule>
            </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">-6.26175273</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-6.26175273</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-6.26175273</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.2815</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.0</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="H"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.5000"
                        zFract="0.5000"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="8.1810"
                        yFract="0.5454"
                        z3="7.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="H2">
                  <atomArray count="2" elementType="H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">0.0</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
