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scratch_get_INCAR.py
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scratch_get_INCAR.py
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s = \
"""<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 Jan 18 2016 15:29:17) complex parallel </i>
<i name="platform" type="string">IFC91_ompi </i>
<i name="date" type="string">2017 08 27 </i>
<i name="time" type="string">04:44:09 </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="IBRION"> -1</i>
<i name="EDIFF"> 0.00015000</i>
<i type="int" name="NSW"> 0</i>
<i type="int" name="ISIF"> 3</i>
<i name="ENCUT"> 520.00000000</i>
<v name="MAGMOM"> 0.60000000 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"> F </i>
<i type="logical" name="LORBIT"> F </i>
<i type="logical" name="LELF"> T </i>
<i type="logical" name="LAECHG"> F </i>
<v type="int" name="KPOINT_BSE"> -1 0 0 0</v>
<i type="int" name="NELM"> 100</i>
</incar>
<kpoints>
<generation param="Gamma">
<v type="int" name="divisions"> 7 7 7 </v>
<v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
<v name="genvec1"> 0.14285714 0.00000000 0.00000000 </v>
<v name="genvec2"> 0.00000000 0.14285714 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 0.14285714 </v>
<v name="shift"> 0.00000000 0.00000000 0.00000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.00000000 0.00000000 0.00000000 </v>
<v> 0.14285714 0.00000000 0.00000000 </v>
<v> 0.28571429 0.00000000 0.00000000 </v>
<v> 0.42857143 0.00000000 0.00000000 </v>
<v> 0.14285714 0.14285714 0.00000000 </v>
<v> 0.28571429 0.14285714 0.00000000 </v>
<v> 0.42857143 0.14285714 0.00000000 </v>
<v> -0.42857143 0.14285714 0.00000000 </v>
<v> -0.28571429 0.14285714 0.00000000 </v>
<v> -0.14285714 0.14285714 0.00000000 </v>
<v> 0.28571429 0.28571429 0.00000000 </v>
<v> 0.42857143 0.28571429 0.00000000 </v>
<v> -0.42857143 0.28571429 0.00000000 </v>
<v> -0.28571429 0.28571429 0.00000000 </v>
<v> 0.42857143 0.42857143 0.00000000 </v>
<v> -0.42857143 0.42857143 0.00000000 </v>
<v> 0.42857143 0.28571429 0.14285714 </v>
<v> -0.42857143 0.28571429 0.14285714 </v>
<v> -0.42857143 0.42857143 0.14285714 </v>
<v> -0.28571429 0.42857143 0.14285714 </v>
</varray>
<varray name="weights" >
<v> 0.00291545 </v>
<v> 0.02332362 </v>
<v> 0.02332362 </v>
<v> 0.02332362 </v>
<v> 0.01749271 </v>
<v> 0.06997085 </v>
<v> 0.06997085 </v>
<v> 0.06997085 </v>
<v> 0.06997085 </v>
<v> 0.03498542 </v>
<v> 0.01749271 </v>
<v> 0.06997085 </v>
<v> 0.06997085 </v>
<v> 0.03498542 </v>
<v> 0.01749271 </v>
<v> 0.03498542 </v>
<v> 0.06997085 </v>
<v> 0.13994169 </v>
<v> 0.06997085 </v>
<v> 0.06997085 </v>
</varray>
<varray name="tetrahedronlist" type="int" >
<v type="int" > 24 1 2 2 5 </v>
<v type="int" > 48 2 5 6 10 </v>
<v type="int" > 48 2 3 6 10 </v>
<v type="int" > 24 2 2 5 10 </v>
<v type="int" > 48 3 6 7 9 </v>
<v type="int" > 48 3 4 7 9 </v>
<v type="int" > 48 3 6 9 10 </v>
<v type="int" > 48 4 7 8 8 </v>
<v type="int" > 24 4 4 8 8 </v>
<v type="int" > 48 4 7 8 9 </v>
<v type="int" > 24 5 6 6 11 </v>
<v type="int" > 24 5 6 6 10 </v>
<v type="int" > 48 6 11 12 17 </v>
<v type="int" > 48 6 7 12 17 </v>
<v type="int" > 48 6 7 9 17 </v>
<v type="int" > 24 6 6 11 17 </v>
<v type="int" > 24 6 6 10 17 </v>
<v type="int" > 48 6 9 10 17 </v>
<v type="int" > 48 7 12 13 18 </v>
<v type="int" > 48 7 8 13 18 </v>
<v type="int" > 48 7 8 8 18 </v>
<v type="int" > 48 7 12 17 18 </v>
<v type="int" > 48 7 9 17 18 </v>
<v type="int" > 48 7 8 9 18 </v>
<v type="int" > 48 8 13 14 18 </v>
<v type="int" > 48 8 9 14 18 </v>
<v type="int" > 48 8 13 18 18 </v>
<v type="int" > 24 8 8 18 18 </v>
<v type="int" > 24 9 9 14 17 </v>
<v type="int" > 24 9 9 10 17 </v>
<v type="int" > 48 9 14 17 18 </v>
<v type="int" > 24 11 12 12 15 </v>
<v type="int" > 24 11 12 12 17 </v>
<v type="int" > 48 12 15 16 19 </v>
<v type="int" > 48 12 13 16 19 </v>
<v type="int" > 48 12 13 18 19 </v>
<v type="int" > 24 12 12 15 19 </v>
<v type="int" > 24 12 12 17 19 </v>
<v type="int" > 48 12 17 18 19 </v>
<v type="int" > 24 13 13 16 20 </v>
<v type="int" > 24 13 13 14 20 </v>
<v type="int" > 48 13 14 18 20 </v>
<v type="int" > 48 13 16 19 20 </v>
<v type="int" > 48 13 18 19 20 </v>
<v type="int" > 48 13 18 18 20 </v>
<v type="int" > 24 14 18 18 20 </v>
<v type="int" > 24 14 17 18 18 </v>
<v type="int" > 12 15 15 16 16 </v>
<v type="int" > 24 15 16 16 19 </v>
<v type="int" > 12 16 16 19 19 </v>
<v type="int" > 24 16 19 19 20 </v>
<v type="int" > 24 17 18 18 19 </v>
<v type="int" > 48 18 19 20 20 </v>
<v type="int" > 24 18 18 20 20 </v>
<v type="int" > 24 18 18 19 20 </v>
<v type="int" > 12 19 19 20 20 </v>
<v type="int" > 24 19 20 20 20 </v>
<v type="int" > 6 20 20 20 20 </v>
</varray>
<i name="volumeweight"> 0.00048591 </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"> 0.00015000</i>
<i type="int" name="IALGO"> 38</i>
<i type="int" name="IWAVPR"> 10</i>
<i type="int" name="NBANDS"> 16</i>
<i name="NELECT"> 24.00000000</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>
</separator>
<separator name="electronic startup" >
<i type="int" name="ISTART"> 0</i>
<i type="int" name="ICHARG"> 0</i>
<i type="int" name="INIWAV"> 1</i>
</separator>
<separator name="electronic spin" >
<i type="int" name="ISPIN"> 1</i>
<i type="logical" name="LNONCOLLINEAR"> F </i>
<v name="MAGMOM"> 0.60000000 0.60000000 0.60000000</v>
<i name="NUPDOWN"> -1.00000000</i>
<i type="logical" name="LSORBIT"> F </i>
<v name="SAXIS"> 0.00000000 0.00000000 1.00000000</v>
<i type="logical" name="LSPIRAL"> F </i>
<v name="QSPIRAL"> 0.00000000 0.00000000 0.00000000</v>
<i type="logical" name="LZEROZ"> F </i>
</separator>
<separator name="electronic exchange-correlation" >
<i type="logical" name="LASPH"> F </i>
<i type="logical" name="LMETAGGA"> F </i>
</separator>
<separator name="electronic convergence" >
<i type="int" name="NELM"> 100</i>
<i type="int" name="NELMDL"> -5</i>
<i type="int" name="NELMIN"> 2</i>
<i name="ENINI"> 520.00000000</i>
<separator name="electronic convergence detail" >
<i type="logical" name="LDIAG"> T </i>
<i type="logical" name="LSUBROT"> F </i>
<i name="WEIMIN"> 0.00000000</i>
<i name="EBREAK"> 0.00000234</i>
<i name="DEPER"> 0.30000000</i>
<i type="int" name="NRMM"> 4</i>
<i name="TIME"> 0.40000000</i>
</separator>
</separator>
<separator name="electronic mixer" >
<i name="AMIX"> 0.40000000</i>
<i name="BMIX"> 1.00000000</i>
<i name="AMIN"> 0.10000000</i>
<i name="AMIX_MAG"> 1.60000000</i>
<i name="BMIX_MAG"> 1.00000000</i>
<separator name="electronic mixer details" >
<i type="int" name="IMIX"> 4</i>
<i type="logical" name="MIXFIRST"> F </i>
<i type="int" name="MAXMIX"> -45</i>
<i name="WC"> 100.00000000</i>
<i type="int" name="INIMIX"> 1</i>
<i type="int" name="MIXPRE"> 1</i>
<i type="int" name="MREMOVE"> 5</i>
</separator>
</separator>
<separator name="electronic dipolcorrection" >
<i type="logical" name="LDIPOL"> F </i>
<i type="logical" name="LMONO"> F </i>
<i type="int" name="IDIPOL"> 0</i>
<i name="EPSILON"> 1.00000000</i>
<v name="DIPOL"> -100.00000000 -100.00000000 -100.00000000</v>
<i name="EFIELD"> 0.00000000</i>
</separator>
</separator>
<separator name="grids" >
<i type="int" name="NGX"> 32</i>
<i type="int" name="NGY"> 32</i>
<i type="int" name="NGZ"> 32</i>
<i type="int" name="NGXF"> 64</i>
<i type="int" name="NGYF"> 64</i>
<i type="int" name="NGZF"> 64</i>
<i type="logical" name="ADDGRID"> F </i>
</separator>
<separator name="ionic" >
<i type="int" name="NSW"> 0</i>
<i type="int" name="IBRION"> -1</i>
<i type="int" name="ISIF"> 3</i>
<i name="PSTRESS"> 0.00000000</i>
<i name="EDIFFG"> 0.00150000</i>
<i type="int" name="NFREE"> 0</i>
<i name="POTIM"> 0.50000000</i>
<i name="SMASS"> -3.00000000</i>
<i name="SCALEE"> 1.00000000</i>
</separator>
<separator name="ionic md" >
<i name="TEBEG"> 0.00010000</i>
<i name="TEEND"> 0.00010000</i>
<i type="int" name="NBLOCK"> 1</i>
<i type="int" name="KBLOCK"> 1</i>
<i type="int" name="NPACO"> 256</i>
<i name="APACO"> 16.00000000</i>
</separator>
<separator name="symmetry" >
<i type="int" name="ISYM"> 2</i>
<i name="SYMPREC"> 0.00001000</i>
</separator>
<separator name="dos" >
<i type="logical" name="LORBIT"> F </i>
<v name="RWIGS"> -1.00000000 -1.00000000</v>
<i type="int" name="NEDOS"> 301</i>
<i name="EMIN"> 10.00000000</i>
<i name="EMAX"> -10.00000000</i>
<i name="EFERMI"> 0.00000000</i>
</separator>
<separator name="writing" >
<i type="int" name="NWRITE"> 2</i>
<i type="logical" name="LWAVE"> T </i>
<i type="logical" name="LCHARG"> T </i>
<i type="logical" name="LPARD"> F </i>
<i type="logical" name="LVTOT"> F </i>
<i type="logical" name="LVHAR"> F </i>
<i type="logical" name="LELF"> T </i>
<i type="logical" name="LOPTICS"> F </i>
<v name="STM"> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</v>
</separator>
<separator name="performance" >
<i type="int" name="NPAR"> 8</i>
<i type="int" name="NSIM"> 4</i>
<i type="int" name="NBLK"> -1</i>
<i type="logical" name="LPLANE"> T </i>
<i type="logical" name="LSCALAPACK"> T </i>
<i type="logical" name="LSCAAWARE"> F </i>
<i type="logical" name="LSCALU"> F </i>
<i type="logical" name="LASYNC"> F </i>
<i type="logical" name="LORBITALREAL"> F </i>
</separator>
<separator name="miscellaneous" >
<i type="int" name="IDIOT"> 3</i>
<i type="logical" name="LMUSIC"> F </i>
<v name="POMASS"> 87.62000000 18.99800000</v>
<v name="DARWINR"> 0.00000000 0.00000000</v>
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<r> -21.3015 1.0000 </r>
<r> -21.0589 1.0000 </r>
<r> -14.2185 1.0000 </r>
<r> -14.2085 1.0000 </r>
<r> -14.1046 1.0000 </r>
<r> -3.3006 1.0000 </r>
<r> -3.0869 1.0000 </r>
<r> -2.8666 1.0000 </r>
<r> -2.7314 1.0000 </r>
<r> -2.4572 1.0000 </r>
<r> -2.0923 1.0000 </r>
<r> 6.7929 0.0000 </r>
<r> 7.9674 0.0000 </r>
<r> 8.1153 0.0000 </r>
<r> 9.2616 0.0000 </r>
</set>
<set comment="kpoint 10">
<r> -32.1648 1.0000 </r>
<r> -21.3023 1.0000 </r>
<r> -20.9597 1.0000 </r>
<r> -14.2063 1.0000 </r>
<r> -14.1873 1.0000 </r>
<r> -14.1247 1.0000 </r>
<r> -3.4228 1.0000 </r>
<r> -3.3305 1.0000 </r>
<r> -3.1287 1.0000 </r>
<r> -2.5434 1.0000 </r>
<r> -2.2840 1.0000 </r>
<r> -2.0358 1.0000 </r>
<r> 5.9387 0.0000 </r>
<r> 7.8865 0.0000 </r>
<r> 8.0850 0.0000 </r>
<r> 9.7029 0.0000 </r>
</set>
<set comment="kpoint 11">
<r> -32.1474 1.0000 </r>
<r> -21.3485 1.0000 </r>
<r> -20.9964 1.0000 </r>
<r> -14.2725 1.0000 </r>
<r> -14.2725 1.0000 </r>
<r> -13.9937 1.0000 </r>
<r> -3.2686 1.0000 </r>
<r> -3.2218 1.0000 </r>
<r> -3.2218 1.0000 </r>
<r> -2.6426 1.0000 </r>
<r> -2.0743 1.0000 </r>
<r> -2.0743 1.0000 </r>
<r> 6.4645 0.0000 </r>
<r> 7.8560 0.0000 </r>
<r> 8.7273 0.0000 </r>
<r> 8.9553 0.0000 </r>
</set>
<set comment="kpoint 12">
<r> -32.1334 1.0000 </r>
<r> -21.3523 1.0000 </r>
<r> -21.0634 1.0000 </r>
<r> -14.2986 1.0000 </r>
<r> -14.2786 1.0000 </r>
<r> -13.9703 1.0000 </r>
<r> -3.5306 1.0000 </r>
<r> -3.0696 1.0000 </r>
<r> -3.0491 1.0000 </r>
<r> -2.2982 1.0000 </r>
<r> -2.1838 1.0000 </r>
<r> -2.1546 1.0000 </r>
<r> 6.4571 0.0000 </r>
<r> 8.4875 0.0000 </r>
<r> 8.7554 0.0000 </r>
<r> 8.8458 0.0000 </r>
</set>
<set comment="kpoint 13">
<r> -32.1265 1.0000 </r>
<r> -21.2892 1.0000 </r>
<r> -21.1660 1.0000 </r>
<r> -14.2911 1.0000 </r>
<r> -14.2260 1.0000 </r>
<r> -14.0290 1.0000 </r>
<r> -3.5282 1.0000 </r>
<r> -3.0505 1.0000 </r>
<r> -2.8650 1.0000 </r>
<r> -2.4261 1.0000 </r>
<r> -2.2162 1.0000 </r>
<r> -2.1019 1.0000 </r>
<r> 6.5485 0.0000 </r>
<r> 8.3239 0.0000 </r>
<r> 8.5849 0.0000 </r>
<r> 9.0540 0.0000 </r>
</set>
<set comment="kpoint 14">
<r> -32.1320 1.0000 </r>
<r> -21.2605 1.0000 </r>
<r> -21.1698 1.0000 </r>
<r> -14.2557 1.0000 </r>
<r> -14.1532 1.0000 </r>
<r> -14.1314 1.0000 </r>
<r> -3.3622 1.0000 </r>
<r> -3.0883 1.0000 </r>
<r> -2.7706 1.0000 </r>
<r> -2.6599 1.0000 </r>
<r> -2.3734 1.0000 </r>
<r> -2.0512 1.0000 </r>
<r> 6.7470 0.0000 </r>
<r> 8.2018 0.0000 </r>
<r> 8.3340 0.0000 </r>
<r> 9.0226 0.0000 </r>
</set>
<set comment="kpoint 15">
<r> -32.1254 1.0000 </r>
<r> -21.3922 1.0000 </r>
<r> -21.0574 1.0000 </r>
<r> -14.3311 1.0000 </r>
<r> -14.3311 1.0000 </r>
<r> -13.8951 1.0000 </r>
<r> -3.8191 1.0000 </r>
<r> -2.9334 1.0000 </r>
<r> -2.9334 1.0000 </r>
<r> -2.1890 1.0000 </r>
<r> -2.1890 1.0000 </r>
<r> -2.0433 1.0000 </r>
<r> 6.1881 0.0000 </r>
<r> 8.1365 0.0000 </r>
<r> 9.2681 0.0000 </r>
<r> 10.0125 0.0000 </r>
</set>
<set comment="kpoint 16">
<r> -32.1224 1.0000 </r>
<r> -21.3679 1.0000 </r>
<r> -21.1003 1.0000 </r>
<r> -14.3278 1.0000 </r>
<r> -14.3063 1.0000 </r>
<r> -13.9217 1.0000 </r>
<r> -3.8077 1.0000 </r>
<r> -2.9296 1.0000 </r>
<r> -2.8544 1.0000 </r>
<r> -2.2934 1.0000 </r>
<r> -2.2052 1.0000 </r>
<r> -1.9710 1.0000 </r>
<r> 6.2203 0.0000 </r>
<r> 8.0973 0.0000 </r>
<r> 9.1132 0.0000 </r>
<r> 9.6793 0.0000 </r>
</set>
<set comment="kpoint 17">
<r> -32.1426 1.0000 </r>
<r> -21.3222 1.0000 </r>
<r> -21.0510 1.0000 </r>
<r> -14.2609 1.0000 </r>
<r> -14.2269 1.0000 </r>
<r> -14.0496 1.0000 </r>
<r> -3.2711 1.0000 </r>
<r> -3.1642 1.0000 </r>