phonopy/example/Si-gruneisen/plus/vasprun.xml

2603 lines
103 KiB
XML

<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
<generator>
<i name="program" type="string">vasp </i>
<i name="version" type="string">5.2.12 </i>
<i name="subversion" type="string">11Nov11 complex parallel </i>
<i name="platform" type="string">LinuxIFC </i>
<i name="date" type="string">2012 06 16 </i>
<i name="time" type="string">20:25:29 </i>
</generator>
<incar>
<i type="string" name="PREC">accurate</i>
<i type="int" name="IALGO"> 38</i>
<i type="logical" name="ADDGRID"> T </i>
<i type="int" name="NELMIN"> 5</i>
<i type="int" name="IBRION"> -1</i>
<i name="EDIFF"> 0.00000001</i>
<i name="ENCUT"> 300.00000000</i>
<i type="logical" name="LREAL"> F </i>
<i type="int" name="ISMEAR"> 0</i>
<i name="SIGMA"> 0.05000000</i>
<i type="logical" name="LWAVE"> F </i>
<i type="logical" name="LCHARG"> F </i>
</incar>
<kpoints>
<generation param="Monkhorst-Pack">
<v type="int" name="divisions"> 3 3 3 </v>
<v name="usershift"> 0.50000000 0.50000000 0.50000000 </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"> 0.50000000 0.50000000 0.50000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.16666667 0.16666667 0.16666667 </v>
<v> 0.50000000 0.16666667 0.16666667 </v>
<v> 0.16666667 0.50000000 0.16666667 </v>
<v> 0.50000000 0.50000000 0.16666667 </v>
<v> 0.16666667 -0.16666667 0.16666667 </v>
<v> 0.50000000 -0.16666667 0.16666667 </v>
<v> 0.16666667 0.50000000 0.50000000 </v>
<v> 0.50000000 0.50000000 0.50000000 </v>
</varray>
<varray name="weights" >
<v> 0.14814815 </v>
<v> 0.07407407 </v>
<v> 0.29629630 </v>
<v> 0.14814815 </v>
<v> 0.14814815 </v>
<v> 0.07407407 </v>
<v> 0.07407407 </v>
<v> 0.03703704 </v>
</varray>
</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"> 300.00000000</i>
<i name="ENAUG"> 322.06900000</i>
<i name="EDIFF"> 0.00000001</i>
<i type="int" name="IALGO"> 38</i>
<i type="int" name="IWAVPR"> 10</i>
<i type="int" name="NBANDS"> 168</i>
<i name="NELECT"> 256.00000000</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"> 0</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"> F </i>
<v name="ROPT"> 0.00000000</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"> 2</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"> 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
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1.00000000 1.00000000 1.00000000 1.00000000</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"> 60</i>
<i type="int" name="NELMDL"> -5</i>
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<i name="ENINI"> 300.00000000</i>
<separator name="electronic convergence detail" >
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<i type="logical" name="LSUBROT"> T </i>
<i name="WEIMIN"> 0.00000000</i>
<i name="EBREAK"> 0.00000000</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" >
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<i name="WC"> 100.00000000</i>
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<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>
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<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"> 64</i>
<i type="int" name="NGY"> 64</i>
<i type="int" name="NGZ"> 64</i>
<i type="int" name="NGXF"> 128</i>
<i type="int" name="NGYF"> 128</i>
<i type="int" name="NGZF"> 128</i>
<i type="logical" name="ADDGRID"> T </i>
</separator>
<separator name="ionic" >
<i type="int" name="NSW"> 0</i>
<i type="int" name="IBRION"> -1</i>
<i type="int" name="ISIF"> 2</i>
<i name="PSTRESS"> 0.00000000</i>
<i name="EDIFFG"> 0.00000010</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</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"> F </i>
<i type="logical" name="LCHARG"> F </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"> F </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"> F </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"> 28.08500000</v>
<v name="DARWINR"> 0.00000000</v>
<v name="DARWINV"> 1.00000000</v>
<i type="logical" name="LCORR"> T </i>
</separator>
<i type="logical" name="GGA_COMPAT"> T </i>
<i type="logical" name="LBERRY"> F </i>
<i type="int" name="ICORELEVEL"> 0</i>
<i type="logical" name="LDAU"> F </i>
<i type="int" name="I_CONSTRAINED_M"> 0</i>
<separator name="electronic exchange-correlation" >
<i type="string" name="GGA">--</i>
<i type="int" name="VOSKOWN"> 0</i>
<i type="logical" name="LHFCALC"> F </i>
<i type="string" name="PRECFOCK"></i>
<i type="logical" name="LHFONE"> F </i>
<i type="logical" name="LRHFCALC"> F </i>
<i type="logical" name="LTHOMAS"> F </i>
<i type="logical" name="LMODELHF"> F </i>
<i name="ENCUT4O"> -1.00000000</i>
<i type="int" name="EXXOEP"> 0</i>
<i type="int" name="FOURORBIT"> 0</i>
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<i name="ALDAX"> 1.00000000</i>
<i name="AGGAX"> 1.00000000</i>
<i name="ALDAC"> 1.00000000</i>
<i name="AGGAC"> 1.00000000</i>
<i type="int" name="NKREDX"> 1</i>
<i type="int" name="NKREDY"> 1</i>
<i type="int" name="NKREDZ"> 1</i>
<i type="logical" name="SHIFTRED"> F </i>
<i type="logical" name="ODDONLY"> F </i>
<i type="logical" name="EVENONLY"> F </i>
<i type="int" name="LMAXFOCK"> 0</i>
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<i name="HFSCREEN"> 0.00000000</i>
<i name="HFSCREENC"> 0.00000000</i>
</separator>
<separator name="vdW DFT" >
<i type="logical" name="LUSE_VDW"> F </i>
<i name="Zab_VDW"> -0.84910000</i>
<i name="PARAM1"> 0.12340000</i>
<i name="PARAM2"> 1.00000000</i>
<i name="PARAM3"> 0.00000000</i>
</separator>
<separator name="model GW" >
<i type="int" name="MODEL_GW"> 0</i>
<i name="MODEL_EPS0"> 12.37173446</i>
<i name="MODEL_ALPHA"> 1.00000000</i>
</separator>
<separator name="linear response parameters" >
<i type="logical" name="LEPSILON"> F </i>
<i type="logical" name="LRPA"> F </i>
<i type="logical" name="LNABLA"> F </i>
<i type="logical" name="LVEL"> F </i>
<i type="int" name="KINTER"> 0</i>
<i name="CSHIFT"> 0.10000000</i>
<i name="OMEGAMAX"> -1.00000000</i>
</separator>
<separator name="orbital magnetization" >
<i type="logical" name="NUCIND"> F </i>
<v name="MAGPOS"> 0.00000000 0.00000000 0.00000000</v>
<i type="logical" name="LNICSALL"> T </i>
<i type="logical" name="ORBITALMAG"> F </i>
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<v name="MAGDIPOL"> 0.00000000 0.00000000 0.00000000</v>
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</separator>
<separator name="response functions" >
<i type="logical" name="LADDER"> F </i>
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</separator>
</parameters>
<atominfo>
<atoms> 64 </atoms>
<types> 1 </types>
<array name="atoms" >
<dimension dim="1">ion</dimension>
<field type="string">element</field>
<field type="int">atomtype</field>
<set>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
<rc><c>Si</c><c> 1</c></rc>
</set>
</array>
<array name="atomtypes" >
<dimension dim="1">type</dimension>
<field type="int">atomspertype</field>
<field type="string">element</field>
<field>mass</field>
<field>valence</field>
<field type="string">pseudopotential</field>
<set>
<rc><c> 64</c><c>Si</c><c> 28.08500000</c><c> 4.00000000</c><c> PAW_PBE Si 05Jan2001 </c></rc>
</set>
</array>
</atominfo>
<structure name="initialpos" >
<crystal>
<varray name="basis" >
<v> 10.96864812 0.00000000 0.00000000 </v>
<v> 0.00000000 10.96864812 0.00000000 </v>
<v> 0.00000000 0.00000000 10.96864812 </v>
</varray>
<i name="volume"> 1319.65167533 </i>
<varray name="rec_basis" >
<v> 0.09116894 0.00000000 0.00000000 </v>
<v> 0.00000000 0.09116894 0.00000000 </v>
<v> 0.00000000 0.00000000 0.09116894 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.43841169 0.43750000 0.43750000 </v>
<v> 0.93750000 0.43750000 0.43750000 </v>
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<v> 0.06250000 0.06250000 0.06250000 </v>
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<v> 0.06250000 0.56250000 0.56250000 </v>
<v> 0.56250000 0.56250000 0.56250000 </v>
<v> 0.06250000 0.31250000 0.31250000 </v>
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<v> 0.06250000 0.81250000 0.31250000 </v>
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<v> 0.06250000 0.81250000 0.81250000 </v>
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<r> 8.1698 81.2471 311.1809 </r>
<r> 8.2254 60.1890 314.5269 </r>
<r> 8.2810 36.4131 316.5511 </r>
<r> 8.3366 34.3301 318.4596 </r>
<r> 8.3922 15.9701 319.3474 </r>
<r> 8.4478 12.3632 320.0346 </r>
<r> 8.5034 44.9737 322.5348 </r>
<r> 8.5590 75.2288 326.7168 </r>
<r> 8.6146 55.8404 329.8210 </r>
<r> 8.6702 21.7541 331.0303 </r>
<r> 8.7258 28.5281 332.6162 </r>
<r> 8.7813 37.8113 334.7182 </r>
<r> 8.8369 11.9177 335.3807 </r>
<r> 8.8925 0.4798 335.4074 </r>
<r> 8.9481 0.2097 335.4190 </r>
<r> 9.0037 3.1149 335.5922 </r>
<r> 9.0593 5.8434 335.9170 </r>
<r> 9.1149 1.4497 335.9976 </r>
<r> 9.1705 0.0426 336.0000 </r>
<r> 9.2261 0.0001 336.0000 </r>
<r> 9.2817 0.0000 336.0000 </r>
<r> 9.3373 0.0000 336.0000 </r>
<r> 9.3928 0.0000 336.0000 </r>
<r> 9.4484 0.0000 336.0000 </r>
<r> 9.5040 0.0000 336.0000 </r>
<r> 9.5596 0.0000 336.0000 </r>
<r> 9.6152 0.0000 336.0000 </r>
<r> 9.6708 0.0000 336.0000 </r>
<r> 9.7264 0.0000 336.0000 </r>
<r> 9.7820 0.0000 336.0000 </r>
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</set>
</array>
</total>
</dos>
</calculation>
<structure name="finalpos" >
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</modeling>