<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-06T17:40:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.0</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="3.8000"
                        xFract="0.4750"
                        y3="4.1000"
                        yFract="0.5125"
                        z3="0.39753936"
                        zFract="0.04969242"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.8000"
                        xFract="0.4750"
                        y3="4.86323904"
                        yFract="0.60790488"
                        z3="7.80123032"
                        zFract="0.97515379"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.8000"
                        xFract="0.4750"
                        y3="3.33676104"
                        yFract="0.41709513"
                        z3="7.80123032"
                        zFract="0.97515379"/>
               </atomArray>
               <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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-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">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</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="48">-24.9933 -12.7582 -8.7719 -6.7224 -1.2313 2.1242 2.6028 2.6664 3.1921 4.1940 4.6836 4.9646 5.7221 6.7551 6.8085 7.0100 7.5760 7.7896 7.8383 8.2117 8.3178 8.6470 9.2002 10.3428 11.2550 11.4120 11.4871 11.5177 11.9107 12.2968 12.3401 13.0586 13.4454 14.2179 14.9417 14.9840 15.9635 16.6762 17.0431 17.3651 17.7334 17.8387 17.9100 18.0314 18.2876 18.6714 18.8370 19.4527</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="48">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 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 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="9"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="48"
                          units="nonsi2:ev.angstrom-1">0.000000 0.000000 0.167664 0.000000 0.171285 -0.083832 0.000000 -0.171285 -0.083832 0.000000 0.000000 -0.713038 0.000000 -0.437730 0.356519 0.000000 0.437730 0.356519 0.000000 0.000000 -0.045900 0.000000 0.021843 0.022950 0.000000 -0.021843 0.022950 0.000000 0.000000 -0.041105 0.000000 0.026335 0.020552 0.000000 -0.026335 0.020552 0.000000 0.000000 -0.002145 0.000000 0.006166 0.001072 0.000000 -0.006166 0.001072 0.000000 0.000000 0.084435 0.000000 -0.051188 -0.042218 0.000000 0.051188 -0.042218 0.000000 0.000000 0.051103 0.000000 -0.031890 -0.025552 0.000000 0.031890 -0.025552 0.000000 0.000000 0.071830 0.000000 -0.019356 -0.035915 0.000000 0.019356 -0.035915 0.000000 0.000000 0.112099 0.000000 0.010166 -0.056049 0.000000 -0.010166 -0.056049 0.000000 0.000000 0.202743 0.000000 0.074933 -0.101372 0.000000 -0.074933 -0.101372 0.000000 0.000000 0.404938 0.000000 0.216771 -0.202469 0.000000 -0.216771 -0.202469 0.000000 0.000000 0.865518 0.000000 0.537601 -0.432759 0.000000 -0.537601 -0.432759 0.000000 0.000000 0.643795 0.000000 0.383279 -0.321897 0.000000 -0.383279 -0.321897 0.000000 0.000000 0.645115 0.000000 0.383154 -0.322557 0.000000 -0.383154 -0.322557 0.000000 0.000000 0.643384 0.000000 0.382517 -0.321692 0.000000 -0.382517 -0.321692 0.000000 0.000000 0.644207 0.000000 0.382876 -0.322103 0.000000 -0.382876 -0.322103 0.000000 0.000000 0.641670 0.000000 0.382098 -0.320835 0.000000 -0.382098 -0.320835 0.000000 0.000000 0.638602 0.000000 0.380780 -0.319301 0.000000 -0.380780 -0.319301 0.000000 0.000000 0.615621 0.000000 0.372945 -0.307810 0.000000 -0.372945 -0.307810 0.000000 0.000000 0.595892 0.000000 0.370366 -0.297946 0.000000 -0.370366 -0.297946 0.000000 0.000000 0.582181 0.000000 0.379558 -0.291091 0.000000 -0.379558 -0.291091 0.000000 0.000000 0.680252 0.000000 0.469249 -0.340126 0.000000 -0.469249 -0.340126 0.000000 0.000000 1.432640 0.000000 0.967220 -0.716320 0.000000 -0.967220 -0.716320 0.000000 0.000000 1.276875 0.000000 0.871003 -0.638437 0.000000 -0.871003 -0.638437 0.000000 0.000000 0.890506 0.000000 0.634759 -0.445253 0.000000 -0.634759 -0.445253 0.000000 0.000000 0.446584 0.000000 0.350110 -0.223292 0.000000 -0.350110 -0.223292 0.000000 0.000000 0.916320 0.000000 0.640927 -0.458160 0.000000 -0.640927 -0.458160 0.000000 0.000000 0.763071 0.000000 0.544428 -0.381535 0.000000 -0.544428 -0.381535 0.000000 0.000000 0.831287 0.000000 0.589167 -0.415644 0.000000 -0.589167 -0.415644 0.000000 0.000000 0.758674 0.000000 0.539082 -0.379337 0.000000 -0.539082 -0.379337 0.000000 0.000000 0.565676 0.000000 0.404900 -0.282838 0.000000 -0.404900 -0.282838 0.000000 0.000000 0.240019 0.000000 0.164493 -0.120010 0.000000 -0.164493 -0.120010 0.000000 0.000000 -0.189771 0.000000 -0.186024 0.094885 0.000000 0.186024 0.094885 0.000000 0.000000 -0.023024 0.000000 -0.052984 0.011512 0.000000 0.052984 0.011512 0.000000 0.000000 -0.010937 0.000000 -0.044725 0.005468 0.000000 0.044725 0.005468 0.000000 -0.000000 0.161573 0.000000 0.088239 -0.080787 0.000000 -0.088239 -0.080787 0.000000 0.000000 0.028897 0.000000 -0.012989 -0.014448 0.000000 0.012989 -0.014448 0.000000 0.000000 0.016102 0.000000 -0.023555 -0.008051 0.000000 0.023555 -0.008051 0.000000 0.000000 0.004563 0.000000 -0.033178 -0.002281 0.000000 0.033178 -0.002281 0.000000 0.000000 0.002437 0.000000 -0.035411 -0.001218 0.000000 0.035411 -0.001218 0.000000 0.000000 0.002447 0.000000 -0.035781 -0.001224 0.000000 0.035781 -0.001224 0.000000 0.000000 0.002131 0.000000 -0.036104 -0.001065 0.000000 0.036104 -0.001065 0.000000 0.000000 0.001863 0.000000 -0.036474 -0.000931 0.000000 0.036474 -0.000931 0.000000 0.000000 0.001378 0.000000 -0.036778 -0.000689 0.000000 0.036778 -0.000689 0.000000 0.000000 0.001190 0.000000 -0.036916 -0.000595 0.000000 0.036916 -0.000595 0.000000 0.000000 0.001201 0.000000 -0.036943 -0.000601 0.000000 0.036943 -0.000601 0.000000 0.000000 0.001193 0.000000 -0.036993 -0.000597 0.000000 0.036993 -0.000597 0.000000 0.000000 1.186540 0.000000 0.802512 -0.593270 0.000000 -0.802512 -0.593270</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">-14.21909182</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-14.21909182</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-14.21909182</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.4778</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3284968E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.099707748</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.511774696</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">5.295684831</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="2.89736"
                        xFract="0.47499981"
                        y3="3.33728"
                        yFract="0.5124993"
                        z3="0.38928"
                        zFract="0.07350891"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.89736"
                        xFract="0.47499981"
                        y3="4.08952"
                        yFract="0.62801927"
                        z3="5.10105"
                        zFract="0.96324652"/>
                  <atom elementType="H"
                        id="a3"
                        x3="2.89736"
                        xFract="0.47499981"
                        y3="2.58505"
                        yFract="0.39698087"
                        z3="5.10105"
                        zFract="0.96324652"/>
               </atomArray>
               <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>
