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bad_vasprun.xml
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bad_vasprun.xml
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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">5.2.2 </i>
<i name="subversion" type="string">15Apr09 complex parallel </i>
<i name="platform" type="string">LinuxIFC </i>
<i name="date" type="string">2010 07 29 </i>
<i name="time" type="string">15:19:15 </i>
</generator>
<incar>
<i type="string" name="SYSTEM">id=[0] dblock_code=[97763-ICSD] formula=</i>
<i type="string" name="PREC">accurate</i>
<i type="string" name="ALGO">Damped</i>
<i type="int" name="ISPIN"> 2</i>
<i type="int" name="ICHARG"> 1</i>
<i type="int" name="IBRION"> 2</i>
<i name="EDIFF"> 0.00010000</i>
<i type="int" name="NSW"> 99</i>
<i type="int" name="ISIF"> 3</i>
<i name="ENCUT"> 500.00000000</i>
<v name="MAGMOM"> 0.60000000 6.00000000 -6.00000000 -6.00000000 6.00000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000
0.60000000 0.60000000 0.60000000 0.60000000 0.60000000</v>
<i type="string" name="LREAL">Auto</i>
<i type="logical" name="LPLANE"> T </i>
<i name="TIME"> 0.40000000</i>
<i type="int" name="ISMEAR"> 0</i>
<i name="SIGMA"> 0.05000000</i>
<i type="int" name="NSIM"> 1</i>
<i type="int" name="LMAXMIX"> 4</i>
<i type="logical" name="LWAVE"> F </i>
<i type="logical" name="LCHARG"> T </i>
<i type="logical" name="LORBIT"> F </i>
<i type="logical" name="LSCALU"> F </i>
<i type="logical" name="LPEAD"> F </i>
<i type="logical" name="LCALCPOL"> F </i>
<i type="logical" name="LCALCEPS"> F </i>
<v name="EFIELD_PEAD"> 0.00000000 0.00000000 0.00000000</v>
<i type="logical" name="LHFCALC"> T </i>
<i type="int" name="NKRED"> 2</i>
<i name="HFSCREEN"> 0.20700000</i>
<i name="ENCUTFOCK"> 0.00000000</i>
<i type="logical" name="LEFG"> F </i>
</incar>
<kpoints>
<generation param="Monkhorst-Pack">
<v type="int" name="divisions"> 2 4 6 </v>
<v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
<v name="genvec1"> 0.50000000 0.00000000 0.00000000 </v>
<v name="genvec2"> 0.00000000 0.25000000 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 0.16666667 </v>
<v name="shift"> 0.50000000 0.50000000 0.50000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.25000000 0.12500000 0.08333333 </v>
<v> -0.25000000 0.12500000 0.08333333 </v>
<v> 0.25000000 0.37500000 0.08333333 </v>
<v> -0.25000000 0.37500000 0.08333333 </v>
<v> 0.25000000 -0.37500000 0.08333333 </v>
<v> -0.25000000 -0.37500000 0.08333333 </v>
<v> 0.25000000 -0.12500000 0.08333333 </v>
<v> -0.25000000 -0.12500000 0.08333333 </v>
<v> 0.25000000 0.12500000 0.25000000 </v>
<v> -0.25000000 0.12500000 0.25000000 </v>
<v> 0.25000000 0.37500000 0.25000000 </v>
<v> -0.25000000 0.37500000 0.25000000 </v>
<v> 0.25000000 -0.37500000 0.25000000 </v>
<v> -0.25000000 -0.37500000 0.25000000 </v>
<v> 0.25000000 -0.12500000 0.25000000 </v>
<v> -0.25000000 -0.12500000 0.25000000 </v>
<v> 0.25000000 0.12500000 0.41666667 </v>
<v> -0.25000000 0.12500000 0.41666667 </v>
<v> 0.25000000 0.37500000 0.41666667 </v>
<v> -0.25000000 0.37500000 0.41666667 </v>
<v> 0.25000000 -0.37500000 0.41666667 </v>
<v> -0.25000000 -0.37500000 0.41666667 </v>
<v> 0.25000000 -0.12500000 0.41666667 </v>
<v> -0.25000000 -0.12500000 0.41666667 </v>
</varray>
<varray name="weights" >
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
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<v> 0.04166667 </v>
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<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
</varray>
</kpoints>
<parameters>
<separator name="general" >
<i type="string" name="SYSTEM">id=[0] dblock_code=[97763-ICSD] formula=</i>
<i type="logical" name="LCOMPAT"> F </i>
</separator>
<separator name="electronic" >
<i type="string" name="PREC">accura</i>
<i name="ENMAX"> 500.00000000</i>
<i name="ENAUG"> 605.39200000</i>
<i name="EDIFF"> 0.00010000</i>
<i type="int" name="IALGO"> 53</i>
<i type="int" name="IWAVPR"> 11</i>
<i type="int" name="NBANDS"> 96</i>
<i name="NELECT"> 149.00000000</i>
<separator name="electronic smearing" >
<i type="int" name="ISMEAR"> 0</i>
<i name="SIGMA"> 0.05000000</i>
</separator>
<separator name="electronic projectors" >
<i type="logical" name="LREAL"> T </i>
<v name="ROPT"> -0.00025000 -0.00025000 -0.00025000 -0.00025000 -0.00025000</v>
<i type="int" name="LMAXPAW"> -100</i>
<i type="int" name="LMAXMIX"> 4</i>
</separator>
<separator name="electronic startup" >
<i type="int" name="ISTART"> 0</i>
<i type="int" name="ICHARG"> 1</i>
<i type="int" name="INIWAV"> 1</i>
</separator>
<separator name="electronic spin" >
<i type="int" name="ISPIN"> 2</i>
<i type="logical" name="LNONCOLLINEAR"> F </i>
<v name="MAGMOM"> 0.60000000 6.00000000 -6.00000000 -6.00000000 6.00000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000 0.60000000
0.60000000 0.60000000 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"> 60</i>
<i type="int" name="NELMDL"> -5</i>
<i type="int" name="NELMIN"> 2</i>
<i name="ENINI"> 500.00000000</i>
<separator name="electronic convergence detail" >
<i type="logical" name="LDIAG"> T </i>
<i name="WEIMIN"> 0.00100000</i>
<i name="EBREAK"> 0.00000026</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="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"> 80</i>
<i type="int" name="NGY"> 48</i>
<i type="int" name="NGZ"> 36</i>
<i type="int" name="NGXF"> 160</i>
<i type="int" name="NGYF"> 96</i>
<i type="int" name="NGZF"> 72</i>
<i type="logical" name="ADDGRID"> F </i>
</separator>
<separator name="ionic" >
<i type="int" name="NSW"> 99</i>
<i type="int" name="IBRION"> 2</i>
<i type="int" name="ISIF"> 3</i>
<i name="PSTRESS"> 0.00000000</i>
<i name="EDIFFG"> 0.00100000</i>
<i type="int" name="NFREE"> 1</i>
<i name="POTIM"> 0.50000000</i>
<i name="SMASS"> -3.00000000</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"> 99</i>
<i type="int" name="NPACO"> 256</i>
<i name="APACO"> 16.00000000</i>
</separator>
<separator name="symmetry" >
<i type="int" name="ISYM"> 3</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 -1.00000000 -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"> F </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="LELF"> F </i>
<i type="logical" name="LOPTICS"> F </i>
<v name="STM"> 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"> 1</i>
<i type="int" name="NBLK"> 32</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>
</separator>
<separator name="miscellaneous" >
<i type="int" name="IDIOT"> 3</i>
<i type="logical" name="LMUSIC"> F </i>
<v name="POMASS"> 7.01000000 55.84700000 55.84700000 30.97400000 16.00000000</v>
<i type="logical" name="LCORR"> T </i>
</separator>
<i type="logical" name="LREAL_COMPAT"> F </i>
<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"> T </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="ENCUTFOCK"> 0.00000000</i>
<i name="ENCUT4O"> -1.00000000</i>
<i type="int" name="EXXOEP"> 0</i>
<i type="int" name="FOURORBIT"> 0</i>
<i name="AEXX"> 0.25000000</i>
<i name="HFALPHA"> -1.00000000</i>
<i name="ALDAX"> 0.75000000</i>
<i name="AGGAX"> 0.75000000</i>
<i name="ALDAC"> 1.00000000</i>
<i name="AGGAC"> 1.00000000</i>
<i type="int" name="NKREDX"> 2</i>
<i type="int" name="NKREDY"> 2</i>
<i type="int" name="NKREDZ"> 2</i>
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<i type="logical" name="ODDONLY"> F </i>
<i type="logical" name="EVENONLY"> F </i>
<i type="int" name="LMAXFOCK"> 4</i>
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</separator>
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</separator>
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</separator>
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</crystal>
<varray name="positions" >
<v> 0.99633234 0.00815245 0.00440114 </v>
<v> 0.22739861 0.74673957 0.47186152 </v>
<v> 0.28295449 0.25130747 0.96401027 </v>
<v> 0.71904688 0.74705185 0.04012487 </v>
<v> 0.77132397 0.25248817 0.52605473 </v>
<v> 0.09801973 0.24751170 0.42302719 </v>
<v> 0.40270404 0.75123773 0.90708728 </v>
<v> 0.59720588 0.24723461 0.08264374 </v>
<v> 0.90323886 0.75266566 0.58732694 </v>
<v> 0.05214359 0.75327036 0.65962490 </v>
<v> 0.11527533 0.23447092 0.73487474 </v>
<v> 0.16636448 0.04367529 0.26609407 </v>
<v> 0.17526766 0.44889948 0.28822844 </v>
<v> 0.32816531 0.54976536 0.76624824 </v>
<v> 0.32886854 0.95056127 0.76183946 </v>
<v> 0.37483986 0.75222563 0.21659778 </v>
<v> 0.44824147 0.24813253 0.15294982 </v>
<v> 0.55034490 0.75037240 0.84252453 </v>
<v> 0.61797641 0.24673236 0.77230466 </v>
<v> 0.66868684 0.04494832 0.22433722 </v>
<v> 0.66959632 0.45080130 0.22105863 </v>
<v> 0.82816060 0.55320787 0.72519610 </v>
<v> 0.83936102 0.95666292 0.74723748 </v>
<v> 0.88611790 0.76677601 0.27505624 </v>
<v> 0.95236496 0.24510878 0.33929001 </v>
</varray>
</structure>
<varray name="forces" >
<v> 0.41466569 -0.04234049 0.05092706 </v>
<v> 0.23840217 0.09338135 -0.08187019 </v>
<v> -0.45497113 0.03109806 -0.23055151 </v>
<v> -0.41847023 0.03902084 -0.19336882 </v>
<v> 0.16265604 0.08600359 -0.03215787 </v>
<v> 2.21635041 0.09947586 -0.35853372 </v>
<v> -1.75481218 -0.02142241 0.44763784 </v>
<v> -1.81663860 -0.03581341 0.50629580 </v>
<v> 2.18138881 0.09906031 -0.39616590 </v>
<v> -1.80310213 0.03286256 0.30190189 </v>
<v> -0.53727758 -0.04062613 -0.00468519 </v>
<v> -0.72720308 0.69101147 -0.19034129 </v>
<v> -0.66601185 -0.89926207 -0.20569652 </v>
<v> 0.48642022 -0.51407086 0.46401277 </v>
<v> 0.48783044 0.53066751 0.45356679 </v>
<v> 0.88630415 0.01205505 -0.65937353 </v>
<v> 1.32410142 -0.00289781 0.05436161 </v>
<v> 1.28530823 -0.01418281 0.01608505 </v>
<v> 0.94849825 0.00738695 -0.80322738 </v>
<v> 0.51219557 0.45833990 0.46979151 </v>
<v> 0.53144916 -0.43608318 0.48446644 </v>
<v> -0.63941252 -0.82691570 -0.17173751 </v>
<v> -0.66222501 0.63054862 -0.16321022 </v>
<v> -0.49388243 -0.01430528 -0.00555261 </v>
<v> -1.70156384 0.03700807 0.24742551 </v>
</varray>
<varray name="stress" >
<v> -1.92102085 0.21449464 0.88389178 </v>
<v> 0.21456020 1.69818007 0.06791247 </v>
<v> 0.88392851 0.06789548 1.96151704 </v>
</varray>
<energy>
<i name="e_fr_energy"> -269.00551374 </i>
<i name="e_wo_entrp"> -269.00551374 </i>
<i name="e_0_energy"> 0.00000000 </i>
</energy>
<time name="totalsc">38919.7238932.60</time>
</calculation>