<?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 07 2020 09:05:26) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-03-09T09:35:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">16.0</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="O"
                        id="a1"
                        x3="6.89999996"
                        xFract="0.49285714"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.4745864"
                        zFract="0.52966165"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.89999996"
                        xFract="0.49285714"
                        y3="8.263239"
                        yFract="0.5508826"
                        z3="7.87827728"
                        zFract="0.49239233"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.89999996"
                        xFract="0.49285714"
                        y3="6.736761"
                        yFract="0.4491174"
                        z3="7.87827728"
                        zFract="0.49239233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="H2O">
                  <atomArray count="2 1" elementType="H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">15.9994</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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">8.0000</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">4</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>
            </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 O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">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="8">-25.2663 -13.0495 -9.2381 -7.2052 -0.9710 0.0725 0.3382 0.4702</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="8">2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="9"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="6"
                          units="nonsi2:ev.angstrom-1">-0.000000 0.000000 0.222003 0.000000 0.232624 -0.111001 0.000000 -0.232624 -0.111001 -0.000000 -0.000000 -0.831168 0.000000 -0.457378 0.415584 0.000000 0.457378 0.415584 0.000000 0.000000 -0.088674 0.000000 0.024582 0.044337 0.000000 -0.024582 0.044337 0.000000 -0.000000 -0.060772 -0.000000 0.045055 0.030386 -0.000000 -0.045055 0.030386 0.000000 0.000000 -0.021700 0.000000 0.015424 0.010850 0.000000 -0.015424 0.010850 -0.000000 0.000000 0.001860 0.000000 -0.000048 -0.000930 0.000000 0.000048 -0.000930</matrix>
               </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">-14.22588579</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-14.22588579</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-14.22588579</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.9188</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3495620E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">16.0</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="O"
                        id="a1"
                        x3="6.9000"
                        xFract="0.49285714"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.47408"
                        zFract="0.52963"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.9000"
                        xFract="0.49285714"
                        y3="8.26956"
                        yFract="0.551304"
                        z3="7.87853"
                        zFract="0.49240812"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.9000"
                        xFract="0.49285714"
                        y3="6.73044"
                        yFract="0.448696"
                        z3="7.87853"
                        zFract="0.49240812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="H2O">
                  <atomArray count="2 1" elementType="H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">15.9994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
