<?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">6.4.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">19Mar24 (build Jun 10 2024 16:01:51) 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">16.526478</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.596309</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="7.5000"
                        xFract="0.5000"
                        y3="8.263239"
                        yFract="0.5000"
                        z3="8.09442277"
                        zFract="0.51899605"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="9.03265761"
                        yFract="0.54655672"
                        z3="7.50094313"
                        zFract="0.48094348"/>
                  <atom elementType="H"
                        id="a3"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.49382039"
                        yFract="0.45344328"
                        z3="7.50094313"
                        zFract="0.48094348"/>
               </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>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.526478</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.596309</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="7.5000"
                        xFract="0.5000"
                        y3="8.263239"
                        yFract="0.5000"
                        z3="8.0944228"
                        zFract="0.51899605"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="9.03265759"
                        yFract="0.54655672"
                        z3="7.50094309"
                        zFract="0.48094348"/>
                  <atom elementType="H"
                        id="a3"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.49382041"
                        yFract="0.45344328"
                        z3="7.50094309"
                        zFract="0.48094348"/>
               </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:potim">
                  <scalar dataType="xsd:double">0.0300</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:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:xc_c">
                  <scalar dataType="xsd:string">1</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:exxoep">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">true</scalar>
               </parameter>
               <parameter dictRef="v:lsymgrad">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:precfock">
                  <scalar dataType="xsd:string">normal</scalar>
               </parameter>
               <parameter dictRef="v:lrhfcalc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lrscor">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lthomas">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lmodelhf">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:fockcorr">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lfockace">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:encut4o">
                  <scalar dataType="xsd:string">-1.0</scalar>
               </parameter>
               <parameter dictRef="v:lmaxfock">
                  <scalar dataType="xsd:string">4</scalar>
               </parameter>
               <parameter dictRef="v:lmaxfockae">
                  <scalar dataType="xsd:string">-1</scalar>
               </parameter>
               <parameter dictRef="v:nmaxfockae">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lfockaedft">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:nkredx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nkredy">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nkredz">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:shiftred">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:hfkident">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:oddonly">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:evenonly">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:hfalpha">
                  <scalar dataType="xsd:string">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:mcalpha">
                  <scalar dataType="xsd:string">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.2500</scalar>
               </parameter>
               <parameter dictRef="v:hfscreen">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="v:hfscreenc">
                  <scalar dataType="xsd:string">0.2000</scalar>
               </parameter>
               <parameter dictRef="v:hfrcut">
                  <scalar dataType="xsd:string">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:aldax">
                  <scalar dataType="xsd:string">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:aggax">
                  <scalar dataType="xsd:double">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:amggax">
                  <scalar dataType="xsd:string">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:aggac">
                  <scalar dataType="xsd:string">1.0000</scalar>
               </parameter>
               <parameter dictRef="v:amggac">
                  <scalar dataType="xsd:string">1.0000</scalar>
               </parameter>
               <parameter dictRef="v:encutfock">
                  <scalar dataType="xsd:string">-1.0</scalar>
               </parameter>
               <parameter dictRef="v:nbandsgwlow">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nblock_fock">
                  <scalar dataType="xsd:string">64</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">-27.9285 -14.4378 -10.6555 -8.6251 -0.6546 0.1283 0.3948 0.5492</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="1"
                          units="nonsi2:ev.angstrom-1">-0.000000 0.000000 -0.661405 0.000000 -0.417348 0.330703 0.000000 0.417348 0.330703</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">16.526478</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">15.596309</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="7.5000"
                           xFract="0.5000"
                           y3="8.26324"
                           yFract="0.50000006"
                           z3="8.09442"
                           zFract="0.51899587"/>
                     <atom elementType="H"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="9.03266"
                           yFract="0.54655686"
                           z3="7.50094"
                           zFract="0.48094328"/>
                     <atom elementType="H"
                           id="a3"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.49382"
                           yFract="0.45344326"
                           z3="7.50094"
                           zFract="0.48094328"/>
                  </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 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">-18.87460704</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-18.87460704</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-18.87460704</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.3512</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">16.526478</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.596309</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="7.5000"
                        xFract="0.5000"
                        y3="8.26324"
                        yFract="0.50000006"
                        z3="8.09442"
                        zFract="0.51899587"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="9.03266"
                        yFract="0.54655686"
                        z3="7.50094"
                        zFract="0.48094328"/>
                  <atom elementType="H"
                        id="a3"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.49382"
                        yFract="0.45344326"
                        z3="7.50094"
                        zFract="0.48094328"/>
               </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>
