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vasprun.xml.lobster.nonspin
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vasprun.xml.lobster.nonspin
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<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
<generator>
<i name="program" type="string">vasp </i>
<i name="version" type="string">5.4.1 </i>
<i name="subversion" type="string">24Jun15 (build Nov 16 2016 21:04:10) complex parallel </i>
<i name="platform" type="string">LinuxIFC </i>
<i name="date" type="string">2018 08 10 </i>
<i name="time" type="string">10:04:38 </i>
</generator>
<incar>
<i type="string" name="PREC">accurate</i>
<i type="string" name="ALGO"> Normal</i>
<i type="int" name="ISPIN"> 1</i>
<i type="int" name="ICHARG"> 0</i>
<i type="int" name="NELM"> 100</i>
<i type="int" name="NELMIN"> 5</i>
<i type="int" name="IBRION"> -1</i>
<i name="EDIFF"> 0.00010000</i>
<i type="int" name="NSW"> 0</i>
<i type="int" name="ISIF"> 3</i>
<i type="int" name="ISYM"> -1</i>
<i name="ENCUT"> 520.00000000</i>
<i type="int" name="NBANDS"> 18</i>
<v name="MAGMOM"> 0.60000000 0.60000000</v>
<i type="string" name="LREAL"> Auto</i>
<i type="int" name="ISMEAR"> -5</i>
<i name="SIGMA"> 0.05000000</i>
<i type="logical" name="LWAVE"> T </i>
<i type="logical" name="LCHARG"> T </i>
<i type="logical" name="LVHAR"> T </i>
<i type="logical" name="LORBIT"> F </i>
<i type="logical" name="LAECHG"> T </i>
<v type="int" name="KPOINT_BSE"> -1 0 0 0</v>
<i type="int" name="NELM"> 100</i>
</incar>
<kpoints>
<generation param="Monkhorst-Pack">
<v type="int" name="divisions"> 3 3 3 </v>
<v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
<v name="genvec1"> 0.33333333 0.00000000 0.00000000 </v>
<v name="genvec2"> 0.00000000 0.33333333 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 0.33333333 </v>
<v name="shift"> 0.00000000 0.00000000 0.00000000 </v>
</generation>
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<v> -0.33333333 -0.33333333 -0.33333333 </v>
</varray>
<varray name="weights" >
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</varray>
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</varray>
<i name="volumeweight"> 0.00617284 </i>
</kpoints>
<parameters>
<separator name="general" >
<i type="string" name="SYSTEM">unknown system</i>
<i type="logical" name="LCOMPAT"> F </i>
</separator>
<separator name="electronic" >
<i type="string" name="PREC">accura</i>
<i name="ENMAX"> 520.00000000</i>
<i name="ENAUG"> 613.61400000</i>
<i name="EDIFF"> 0.00010000</i>
<i type="int" name="IALGO"> 38</i>
<i type="int" name="IWAVPR"> 10</i>
<i type="int" name="NBANDS"> 24</i>
<i name="NELECT"> 16.00000000</i>
<i type="int" name="TURBO"> 0</i>
<i type="int" name="IRESTART"> 0</i>
<i type="int" name="NREBOOT"> 0</i>
<i type="int" name="NMIN"> 0</i>
<i name="EREF"> 0.00000000</i>
<separator name="electronic smearing" >
<i type="int" name="ISMEAR"> -5</i>
<i name="SIGMA"> 0.05000000</i>
<i name="KSPACING"> 0.50000000</i>
<i type="logical" name="KGAMMA"> T </i>
</separator>
<separator name="electronic projectors" >
<i type="logical" name="LREAL"> T </i>
<v name="ROPT"> -0.00025000 -0.00025000</v>
<i type="int" name="LMAXPAW"> -100</i>
<i type="int" name="LMAXMIX"> 2</i>
<i type="logical" name="NLSPLINE"> F </i>
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<r> -12.6018 1.0000 </r>
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<r> -3.3315 1.0000 </r>
<r> -2.9775 1.0000 </r>
<r> -2.9770 1.0000 </r>
<r> 5.6734 0.0000 </r>
<r> 5.7498 0.0000 </r>
<r> 9.1497 0.0000 </r>
<r> 9.8666 0.0000 </r>
<r> 9.8672 0.0000 </r>
<r> 10.1056 0.0000 </r>
<r> 14.6152 0.0000 </r>
<r> 15.5788 0.0000 </r>
<r> 15.5792 0.0000 </r>
<r> 17.9112 0.0000 </r>
<r> 21.6094 0.0000 </r>
<r> 22.4864 0.0000 </r>
<r> 22.4867 0.0000 </r>
<r> 23.1812 0.0000 </r>
<r> 24.0177 0.0000 </r>
<r> 27.9371 0.0000 </r>
</set>
<set comment="kpoint 6">
<r> -29.0926 1.0000 </r>
<r> -21.5851 1.0000 </r>
<r> -12.8051 1.0000 </r>
<r> -12.6715 1.0000 </r>
<r> -12.5599 1.0000 </r>
<r> -3.3635 1.0000 </r>
<r> -3.1581 1.0000 </r>
<r> -3.1055 1.0000 </r>
<r> 6.2199 0.0000 </r>
<r> 7.2111 0.0000 </r>
<r> 8.2129 0.0000 </r>
<r> 10.0832 0.0000 </r>
<r> 10.3497 0.0000 </r>
<r> 11.2050 0.0000 </r>
<r> 13.1931 0.0000 </r>
<r> 13.2820 0.0000 </r>
<r> 15.5221 0.0000 </r>
<r> 18.9324 0.0000 </r>
<r> 20.2125 0.0000 </r>
<r> 21.1511 0.0000 </r>
<r> 23.5280 0.0000 </r>
<r> 25.8802 0.0000 </r>
<r> 26.7490 0.0000 </r>
<r> 26.9513 0.0000 </r>
</set>
<set comment="kpoint 7">
<r> -29.1264 1.0000 </r>
<r> -21.5980 1.0000 </r>
<r> -12.6524 1.0000 </r>
<r> -12.4903 1.0000 </r>
<r> -12.4896 1.0000 </r>
<r> -3.4998 1.0000 </r>
<r> -3.1517 1.0000 </r>
<r> -3.1512 1.0000 </r>
<r> 5.2760 0.0000 </r>
<r> 6.9790 0.0000 </r>
<r> 8.6541 0.0000 </r>
<r> 8.6548 0.0000 </r>
<r> 10.2606 0.0000 </r>
<r> 10.2610 0.0000 </r>
<r> 14.3216 0.0000 </r>
<r> 16.7081 0.0000 </r>
<r> 16.7103 0.0000 </r>
<r> 17.2716 0.0000 </r>
<r> 20.1796 0.0000 </r>
<r> 22.2135 0.0000 </r>
<r> 22.2136 0.0000 </r>
<r> 23.3301 0.0000 </r>
<r> 23.3316 0.0000 </r>
<r> 26.6870 0.0000 </r>
</set>
<set comment="kpoint 8">
<r> -29.0926 1.0000 </r>
<r> -21.5851 1.0000 </r>
<r> -12.8051 1.0000 </r>
<r> -12.6715 1.0000 </r>
<r> -12.5599 1.0000 </r>
<r> -3.3635 1.0000 </r>
<r> -3.1581 1.0000 </r>
<r> -3.1055 1.0000 </r>
<r> 6.2199 0.0000 </r>
<r> 7.2111 0.0000 </r>
<r> 8.2129 0.0000 </r>
<r> 10.0832 0.0000 </r>
<r> 10.3497 0.0000 </r>
<r> 11.2050 0.0000 </r>
<r> 13.1931 0.0000 </r>
<r> 13.2820 0.0000 </r>
<r> 15.5221 0.0000 </r>
<r> 18.9324 0.0000 </r>
<r> 20.2125 0.0000 </r>
<r> 21.1511 0.0000 </r>
<r> 23.5280 0.0000 </r>
<r> 25.8802 0.0000 </r>
<r> 26.7490 0.0000 </r>
<r> 26.9513 0.0000 </r>
</set>
<set comment="kpoint 9">
<r> -29.1119 1.0000 </r>
<r> -21.5686 1.0000 </r>
<r> -12.7526 1.0000 </r>
<r> -12.6018 1.0000 </r>
<r> -12.6007 1.0000 </r>
<r> -3.3315 1.0000 </r>
<r> -2.9775 1.0000 </r>
<r> -2.9770 1.0000 </r>
<r> 5.6734 0.0000 </r>
<r> 5.7498 0.0000 </r>
<r> 9.1497 0.0000 </r>
<r> 9.8666 0.0000 </r>
<r> 9.8672 0.0000 </r>
<r> 10.1056 0.0000 </r>
<r> 14.6152 0.0000 </r>
<r> 15.5788 0.0000 </r>
<r> 15.5792 0.0000 </r>
<r> 17.9112 0.0000 </r>
<r> 21.6094 0.0000 </r>
<r> 22.4864 0.0000 </r>
<r> 22.4867 0.0000 </r>
<r> 23.1812 0.0000 </r>
<r> 24.0177 0.0000 </r>
<r> 27.9371 0.0000 </r>
</set>
<set comment="kpoint 10">
<r> -29.1264 1.0000 </r>
<r> -21.5980 1.0000 </r>
<r> -12.6520 1.0000 </r>
<r> -12.4908 1.0000 </r>
<r> -12.4895 1.0000 </r>
<r> -3.4998 1.0000 </r>
<r> -3.1516 1.0000 </r>
<r> -3.1512 1.0000 </r>
<r> 5.2762 0.0000 </r>
<r> 6.9788 0.0000 </r>
<r> 8.6539 0.0000 </r>
<r> 8.6550 0.0000 </r>
<r> 10.2605 0.0000 </r>
<r> 10.2611 0.0000 </r>
<r> 14.3219 0.0000 </r>
<r> 16.7081 0.0000 </r>
<r> 16.7094 0.0000 </r>
<r> 17.2720 0.0000 </r>
<r> 20.1789 0.0000 </r>
<r> 22.2133 0.0000 </r>
<r> 22.2137 0.0000 </r>
<r> 23.3300 0.0000 </r>
<r> 23.3321 0.0000 </r>
<r> 26.6875 0.0000 </r>
</set>
<set comment="kpoint 11">
<r> -29.1119 1.0000 </r>
<r> -21.5686 1.0000 </r>
<r> -12.7530 1.0000 </r>
<r> -12.6014 1.0000 </r>
<r> -12.6007 1.0000 </r>
<r> -3.3316 1.0000 </r>
<r> -2.9773 1.0000 </r>
<r> -2.9770 1.0000 </r>
<r> 5.6731 0.0000 </r>
<r> 5.7496 0.0000 </r>
<r> 9.1496 0.0000 </r>
<r> 9.8668 0.0000 </r>
<r> 9.8671 0.0000 </r>
<r> 10.1059 0.0000 </r>
<r> 14.6148 0.0000 </r>
<r> 15.5791 0.0000 </r>