<?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">5.4.1</scalar>
</parameter>
<parameter dictRef="cc:subversion">
<scalar dataType="xsd:string">24Jun15 (build Jul 04 2019 18:22:08) complex</scalar>
</parameter>
<parameter dictRef="v:platform">
<scalar dataType="xsd:string">IFC91_ompi</scalar>
</parameter>
<parameter dictRef="cc:rundate">
<scalar dataType="xsd:date">2020-08-27T14:57:55.000+01:00</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<molecule id="initial">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">3.867655528</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">3.867655528</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">3.867655528</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="Ni" id="a1" x3="0.0000" xFract="0.0000" y3="0.0000" yFract="0.0000" z3="0.0000" zFract="0.0000"/>
<atom elementType="Ni" id="a2" x3="0.0000" xFract="0.0000" y3="1.93382776" yFract="0.5000" z3="1.93382776" zFract="0.5000"/>
<atom elementType="Ni" id="a3" x3="1.93382776" xFract="0.5000" y3="0.0000" yFract="0.0000" z3="1.93382776" zFract="0.5000"/>
<atom elementType="Ni" id="a4" x3="1.93382776" xFract="0.5000" y3="1.93382776" yFract="0.5000" z3="0.0000" zFract="0.0000"/>
</atomArray>
<bondArray/>
<formula concise="Ni4">
<atomArray count="4" elementType="Ni"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">234.7736</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/4Ni">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4NiNiNiNi/rB:;;;/rC:;;;;</scalar>
</formula>
</molecule>
<parameterList>
<parameter dictRef="v:ispin">
<scalar dataType="xsd:integer">2</scalar>
</parameter>
<parameter dictRef="v:energyCutoff">
<scalar dataType="xsd:integer" units="nonsi:electronvolt">700</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">0.1000</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">40.0000</scalar>
</parameter>
<parameter dictRef="v:nupdown">
<scalar dataType="xsd:double">-1.0000</scalar>
</parameter>
<parameter dictRef="v:ismear">
<scalar dataType="xsd:integer">1</scalar>
</parameter>
<parameter dictRef="v:sigma">
<scalar dataType="xsd:double">0.20</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">BF</scalar>
</parameter>
<parameter dictRef="v:lexch">
<scalar dataType="xsd:string">17</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_PBE|Ni|06Sep2000</array>
<array dictRef="cc:atomType" size="1">Ni</array>
<array dataType="xsd:double" dictRef="cc:mass" size="1">58.690</array>
<array dataType="xsd:double" dictRef="cc:valence" size="1">10.000</array>
<array dataType="xsd:integer" dictRef="cc:atomcount" size="1">4</array>
</module>
<module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:lattice" size="3">3.867655528 0.000000000 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 3.867655528 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 3.867655528</array>
</module>
<module cmlx:templateRef="kpoints" dictRef="cc:userDefinedModule" id="vasp.kpoints" 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:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
<scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
<array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">11 11 11</array>
<array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
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