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Li_no_projected.xml
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Li_no_projected.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">5.2.12 </i>
<i name="subversion" type="string">11Nov11 complex parallel </i>
<i name="platform" type="string">LinuxIFC </i>
<i name="date" type="string">2014 10 07 </i>
<i name="time" type="string">12:19:39 </i>
</generator>
<incar>
<i type="string" name="PREC">accurate</i>
<i type="string" name="ALGO"> Fast</i>
<i type="int" name="ISPIN"> 2</i>
<i type="int" name="ICHARG"> 1</i>
<i type="int" name="NELM"> 100</i>
<i type="int" name="IBRION"> 2</i>
<i name="EDIFF"> 0.00005000</i>
<i type="int" name="NSW"> 99</i>
<i type="int" name="ISIF"> 3</i>
<i name="ENCUT"> 520.00000000</i>
<v name="MAGMOM"> 0.60000000</v>
<i type="string" name="LREAL"> Auto</i>
<i type="int" name="ISMEAR"> -5</i>
<i name="SIGMA"> 0.20000000</i>
<i type="logical" name="LWAVE"> F </i>
<i type="int" name="NELM"> 100</i>
</incar>
<kpoints>
<generation param="Auto">
<i name="subdivisionlength"> 10.00000000 </i>
<v type="int" name="divisions"> 6 4 4 </v>
<v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
<v name="genvec1"> 0.16666667 0.00000000 0.00000000 </v>
<v name="genvec2"> 0.00000000 0.25000000 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 0.25000000 </v>
<v name="shift"> 0.00000000 0.00000000 0.00000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.00000000 0.00000000 0.00000000 </v>
<v> 0.16666667 0.00000000 0.00000000 </v>
<v> 0.33333333 0.00000000 0.00000000 </v>
<v> 0.50000000 0.00000000 0.00000000 </v>
<v> 0.00000000 0.25000000 0.00000000 </v>
<v> 0.16666667 0.25000000 0.00000000 </v>
<v> 0.33333333 0.25000000 0.00000000 </v>
<v> 0.50000000 0.25000000 0.00000000 </v>
<v> -0.33333333 0.25000000 0.00000000 </v>
<v> -0.16666667 0.25000000 0.00000000 </v>
<v> 0.00000000 0.50000000 0.00000000 </v>
<v> 0.16666667 0.50000000 0.00000000 </v>
<v> 0.00000000 0.25000000 0.25000000 </v>
<v> 0.16666667 0.25000000 0.25000000 </v>
<v> -0.33333333 0.25000000 0.25000000 </v>
<v> 0.16666667 0.50000000 0.25000000 </v>
<v> 0.33333333 0.50000000 0.25000000 </v>
<v> 0.16666667 -0.25000000 0.25000000 </v>
<v> 0.33333333 -0.25000000 0.25000000 </v>
<v> 0.16666667 0.50000000 0.50000000 </v>
</varray>
<varray name="weights" >
<v> 0.01041667 </v>
<v> 0.02083333 </v>
<v> 0.02083333 </v>
<v> 0.01041667 </v>
<v> 0.06250000 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.06250000 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.06250000 </v>
<v> 0.08333333 </v>
<v> 0.12500000 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.08333333 </v>
<v> 0.08333333 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
<v> 0.04166667 </v>
</varray>
<varray name="tetrahedronlist" type="int" >
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<v type="int" > 8 16 16 17 20 </v>
<v type="int" > 4 16 16 17 18 </v>
<v type="int" > 4 16 16 20 20 </v>
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<v type="int" > 4 8 13 13 17 </v>
<v type="int" > 4 13 16 17 19 </v>
</varray>
<i name="volumeweight"> 0.00173611 </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"> 428.39400000</i>
<i name="EDIFF"> 0.00005000</i>
<i type="int" name="IALGO"> 68</i>
<i type="int" name="IWAVPR"> 11</i>
<i type="int" name="NBANDS"> 5</i>
<i name="NELECT"> 3.00000000</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"> 0.20000000</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</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"> 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</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"> T </i>
<i name="WEIMIN"> 0.00100000</i>
<i name="EBREAK"> 0.00000250</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>
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<v> -0.29077192 0.29077192 -0.00000000 </v>
<v> -0.29077192 -0.00000000 0.29077192 </v>
</varray>
</crystal>
<varray name="positions" >
<v> -0.00000000 0.00000000 0.00000000 </v>
</varray>
</structure>
<varray name="forces" >
<v> -0.00000000 0.00000000 0.00000000 </v>
</varray>
<varray name="stress" >
<v> -1.33684404 0.00000000 0.00000000 </v>
<v> 0.00000000 -1.33684404 0.00000000 </v>
<v> -0.00000000 0.00000000 -1.33684404 </v>
</varray>
<energy>
<i name="e_fr_energy"> -1.92655647 </i>
<i name="e_wo_entrp"> -1.92655647 </i>
<i name="e_0_energy"> 0.00000000 </i>
</energy>
<time name="totalsc"> 7.44 7.47</time>
<eigenvalues>
<array>
<dimension dim="1">band</dimension>
<dimension dim="2">kpoint</dimension>
<dimension dim="3">spin</dimension>
<field>eigene</field>
<field>occ</field>
<set>
<set comment="spin 1">
<set comment="kpoint 1">
<r> -46.7594 1.0000 </r>
<r> -3.8075 1.0000 </r>
<r> 14.3316 0.0000 </r>
<r> 14.3317 0.0000 </r>
<r> 14.3317 0.0000 </r>
</set>
<set comment="kpoint 2">
<r> -46.7501 1.0000 </r>
<r> -2.7470 1.0709 </r>
<r> 10.5202 0.0000 </r>
<r> 10.5203 0.0000 </r>
<r> 12.9518 0.0000 </r>
</set>
<set comment="kpoint 3">
<r> -46.7340 1.0000 </r>
<r> 0.5343 0.1862 </r>
<r> 6.6199 0.0000 </r>
<r> 6.6199 0.0000 </r>
<r> 8.9355 0.0000 </r>
</set>
<set comment="kpoint 4">
<r> -46.7271 1.0000 </r>
<r> 5.2684 -0.0000 </r>
<r> 5.2684 0.0000 </r>
<r> 5.2684 0.0000 </r>
<r> 7.5235 0.0000 </r>
</set>
<set comment="kpoint 5">
<r> -46.7497 1.0000 </r>
<r> -2.6256 1.1060 </r>
<r> 8.4335 0.0000 </r>
<r> 11.5344 0.0000 </r>
<r> 12.7596 0.0000 </r>
</set>
<set comment="kpoint 6">
<r> -46.7533 1.0000 </r>
<r> -3.1482 1.0154 </r>
<r> 11.0544 0.0000 </r>
<r> 11.7960 0.0000 </r>
<r> 13.3290 0.0000 </r>
</set>
<set comment="kpoint 7">
<r> -46.7439 1.0000 </r>
<r> -1.5806 0.9377 </r>
<r> 6.0651 0.0000 </r>
<r> 9.9042 0.0000 </r>
<r> 12.0888 0.0000 </r>
</set>
<set comment="kpoint 8">
<r> -46.7336 1.0000 </r>
<r> 1.5515 -0.0995 </r>
<r> 3.6011 0.0000 </r>
<r> 6.7800 0.0000 </r>
<r> 10.7590 0.0000 </r>
</set>
<set comment="kpoint 9">
<r> -46.7313 1.0000 </r>
<r> 1.7501 -0.0803 </r>
<r> 5.3080 0.0000 </r>
<r> 6.1142 0.0000 </r>
<r> 9.0710 0.0000 </r>
</set>
<set comment="kpoint 10">
<r> -46.7380 1.0000 </r>
<r> -0.0477 0.4964 </r>
<r> 4.2917 0.0000 </r>
<r> 8.0842 0.0000 </r>
<r> 11.5127 0.0000 </r>
</set>
<set comment="kpoint 11">
<r> -46.7402 1.0000 </r>
<r> 0.0038 0.3354 </r>
<r> 2.9914 0.0000 </r>
<r> 10.0995 0.0000 </r>
<r> 11.5694 0.0000 </r>
</set>
<set comment="kpoint 12">
<r> -46.7413 1.0000 </r>
<r> -1.1543 0.8792 </r>
<r> 6.2945 0.0000 </r>
<r> 8.5850 0.0000 </r>
<r> 11.8305 0.0000 </r>
</set>
<set comment="kpoint 13">
<r> -46.7401 1.0000 </r>
<r> -0.2755 0.4651 </r>
<r> 4.6701 0.0000 </r>
<r> 6.9564 0.0000 </r>
<r> 10.6197 0.0000 </r>
</set>
<set comment="kpoint 14">
<r> -46.7483 1.0000 </r>
<r> -2.3612 1.0855 </r>
<r> 8.5270 0.0000 </r>
<r> 10.0758 0.0000 </r>
<r> 10.6013 0.0000 </r>
</set>
<set comment="kpoint 15">
<r> -46.7343 1.0000 </r>
<r> 1.8992 -0.0807 </r>
<r> 3.0762 0.0000 </r>
<r> 5.9668 0.0000 </r>
<r> 12.5882 0.0000 </r>
</set>
<set comment="kpoint 16">
<r> -46.7395 1.0000 </r>
<r> 0.5720 0.1253 </r>
<r> 3.3680 0.0000 </r>
<r> 6.9234 0.0000 </r>
<r> 9.2027 0.0000 </r>
</set>
<set comment="kpoint 17">
<r> -46.7408 1.0000 </r>
<r> -0.8004 0.7207 </r>
<r> 5.0810 0.0000 </r>