<?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">5.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">13Sep12 (build Oct 24 2012 13:28:27) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2016-12-02T11:55:43.000+01:00</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="C"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.64347865"
                        zFract="0.57623191"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="CO">
                  <atomArray count="1 1" elementType="C O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">28.0101</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/CO/c1-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2C1O1/rB:s1;/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">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">10.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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 C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 1</array>
               </module>
               <module cmlx:templateRef="grimmes" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="2">C O</array>
                  <array dataType="xsd:double" dictRef="v:grimmeC6" size="2">1.750 0.700</array>
                  <array dataType="xsd:double" dictRef="v:grimmeR0" size="2">1.452 1.342</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">-29.2310 -14.0220 -11.7208 -11.7208 -9.0242 -2.1352 -2.1352 -0.1483 0.3861 0.5346 0.5440 0.5440 0.6261 0.6294 1.0540 1.1112 1.1113 1.1991 1.2538 1.2874</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.00000 2.00000 2.00000 2.00000 2.00000 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-14.77970402</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-14.77970402</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-14.77970402</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-8.8104</scalar>
                  </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="C"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="8.64348"
                        zFract="0.576232"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="CO">
                  <atomArray count="1 1" elementType="C O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">28.0101</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/CO/c1-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2C1O1/rB:s1;/rC:;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
