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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">4.6.35 </i>
<i name="subversion" type="string">3Apr08 complex parallel</i>
<i name="platform" type="string">LinuxIFC</i>
<i name="date" type="string">2011 05 26</i>
<i name="time" type="string">10:16:55</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 name="EDIFF"> 0.00000001</i>
<i type="int" name="IBRION"> -1</i>
<i name="ENCUT"> 300.00000000</i>
<i type="logical" name="LREAL"> F </i>
<i type="int" name="ISMEAR"> 0</i>
<i name="SIGMA"> 0.20000000</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"> 2 2 2</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 0.50000000 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 0.50000000 </v>
<v name="shift"> 0.50000000 0.50000000 0.50000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.25000000 0.25000000 0.25000000 </v>
</varray>
<varray name="weights" >
<v> 1.00000000 </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"> 368.05600000</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"> 268</i>
<i name="NELECT"> 448.00000000</i>
<separator name="electronic smearing" >
<i type="int" name="ISMEAR"> 0</i>
<i name="SIGMA"> 0.20000000</i>
</separator>
<separator name="electronic projectors" >
<i type="logical" name="LREAL"> F </i>
<v name="ROPT"> 0.00000000 0.00000000</v>
<i type="int" name="LMAXPAW"> -100</i>
<i type="int" name="LMAXMIX"> 2</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
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</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="string" name="GGA">--</i>
<i type="int" name="VOSKOWN"> 0</i>
<i type="logical" name="LASPH"> F </i>
<i type="logical" name="LMETAGGA"> F </i>
<i type="string" name="GGA2">--</i>
</separator>
<separator name="electronic convergence" >
<i type="int" name="NELM"> 60</i>
<i type="int" name="NELMDL"> 0</i>
<i type="int" name="NELMIN"> 5</i>
<i name="ENINI"> 300.00000000</i>
<separator name="electronic convergence detail" >
<i type="logical" name="LDIAG"> 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"> 0.10000000</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="int" name="IDIPOL"> 0</i>
<i type="logical" name="LDIPOL"> F </i>
<v name="DIPOL"> -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>
</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>
</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="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"> 4</i>
<i type="int" name="NSIM"> 4</i>
<i type="int" name="NBLK"> 256</i>
<i type="logical" name="LPLANE"> T </i>
<i type="logical" name="LCRITICAL_MEM"> F </i>
<i type="logical" name="LSCALAPACK"> 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"> 22.99000000 35.45300000</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>
</parameters>
<atominfo>
<atoms> 64</atoms>
<types> 2</types>
<array name="atoms" >
<dimension dim="1">ion</dimension>
<field type="string">element</field>
<field type="int">atomtype</field>
<set>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Na</c><c> 1</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</c></rc>
<rc><c>Cl</c><c> 2</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> 32</c><c>Na</c><c> 22.99000000</c><c> 7.00000000</c><c> PAW_PBE Na_pv 05Jan2001 </c></rc>
<rc><c> 32</c><c>Cl</c><c> 35.45300000</c><c> 7.00000000</c><c> PAW_PBE Cl 17Jan2003 </c></rc>
</set>
</array>
</atominfo>
<structure name="initialpos" >
<crystal>
<varray name="basis" >
<v> 11.38060295 0.00000000 0.00000000 </v>
<v> 0.00000000 11.38060295 0.00000000 </v>
<v> 0.00000000 0.00000000 11.38060295 </v>
</varray>
<i name="volume"> 1473.99433936</i>
<varray name="rec_basis" >
<v> 0.08786881 0.00000000 0.00000000 </v>
<v> 0.00000000 0.08786881 0.00000000 </v>
<v> 0.00000000 0.00000000 0.08786881 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.00087869 0.00000000 0.00000000 </v>
<v> 0.50000000 0.00000000 0.00000000 </v>
<v> 0.00000000 0.50000000 0.00000000 </v>
<v> 0.50000000 0.50000000 0.00000000 </v>
<v> 0.00000000 0.00000000 0.50000000 </v>
<v> 0.50000000 0.00000000 0.50000000 </v>
<v> 0.00000000 0.50000000 0.50000000 </v>
<v> 0.50000000 0.50000000 0.50000000 </v>
<v> 0.00000000 0.25000000 0.25000000 </v>
<v> 0.50000000 0.25000000 0.25000000 </v>
<v> 0.00000000 0.75000000 0.25000000 </v>
<v> 0.50000000 0.75000000 0.25000000 </v>
<v> 0.00000000 0.25000000 0.75000000 </v>
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<v> 0.00000000 0.75000000 0.75000000 </v>
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</structure>
<calculation>
<scstep>
<time name="dav"> 11.21 11.26</time>
<time name="total"> 12.00 12.05</time>
<energy>
<i name="alphaZ"> 668.86209959</i>
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<r> 7.6336 0.0000</r>
<r> 7.6339 0.0000</r>
<r> 7.6343 0.0000</r>
<r> 7.6344 0.0000</r>
<r> 7.6349 0.0000</r>
<r> 7.7202 0.0000</r>
<r> 7.7205 0.0000</r>
<r> 7.7208 0.0000</r>
<r> 7.7208 0.0000</r>
<r> 7.7211 0.0000</r>
<r> 7.7214 0.0000</r>
<r> 8.1028 0.0000</r>
<r> 8.1033 0.0000</r>
<r> 8.1037 0.0000</r>
<r> 8.3028 0.0000</r>
<r> 8.3031 0.0000</r>
<r> 8.3037 0.0000</r>
<r> 8.3038 0.0000</r>
<r> 8.3043 0.0000</r>
<r> 8.3057 0.0000</r>
</set>
</set>
</set>
</array>
</eigenvalues>
</calculation>
<structure name="finalpos" >
<crystal>
<varray name="basis" >
<v> 11.38060295 0.00000000 0.00000000 </v>
<v> 0.00000000 11.38060295 0.00000000 </v>
<v> 0.00000000 0.00000000 11.38060295 </v>
</varray>
<i name="volume"> 1473.99433936</i>
<varray name="rec_basis" >
<v> 0.08786881 0.00000000 0.00000000 </v>
<v> 0.00000000 0.08786881 0.00000000 </v>
<v> 0.00000000 0.00000000 0.08786881 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.00087869 0.00000000 0.00000000 </v>
<v> 0.50000000 0.00000000 0.00000000 </v>
<v> 0.00000000 0.50000000 0.00000000 </v>
<v> 0.50000000 0.50000000 0.00000000 </v>
<v> 0.00000000 0.00000000 0.50000000 </v>
<v> 0.50000000 0.00000000 0.50000000 </v>
<v> 0.00000000 0.50000000 0.50000000 </v>
<v> 0.50000000 0.50000000 0.50000000 </v>
<v> 0.00000000 0.25000000 0.25000000 </v>
<v> 0.50000000 0.25000000 0.25000000 </v>
<v> 0.00000000 0.75000000 0.25000000 </v>
<v> 0.50000000 0.75000000 0.25000000 </v>
<v> 0.00000000 0.25000000 0.75000000 </v>
<v> 0.50000000 0.25000000 0.75000000 </v>
<v> 0.00000000 0.75000000 0.75000000 </v>
<v> 0.50000000 0.75000000 0.75000000 </v>
<v> 0.25000000 0.00000000 0.25000000 </v>
<v> 0.75000000 0.00000000 0.25000000 </v>
<v> 0.25000000 0.50000000 0.25000000 </v>
<v> 0.75000000 0.50000000 0.25000000 </v>
<v> 0.25000000 0.00000000 0.75000000 </v>
<v> 0.75000000 0.00000000 0.75000000 </v>
<v> 0.25000000 0.50000000 0.75000000 </v>
<v> 0.75000000 0.50000000 0.75000000 </v>
<v> 0.25000000 0.25000000 0.00000000 </v>
<v> 0.75000000 0.25000000 0.00000000 </v>
<v> 0.25000000 0.75000000 0.00000000 </v>
<v> 0.75000000 0.75000000 0.00000000 </v>
<v> 0.25000000 0.25000000 0.50000000 </v>
<v> 0.75000000 0.25000000 0.50000000 </v>
<v> 0.25000000 0.75000000 0.50000000 </v>
<v> 0.75000000 0.75000000 0.50000000 </v>
<v> 0.25000000 0.25000000 0.25000000 </v>
<v> 0.75000000 0.25000000 0.25000000 </v>
<v> 0.25000000 0.75000000 0.25000000 </v>
<v> 0.75000000 0.75000000 0.25000000 </v>
<v> 0.25000000 0.25000000 0.75000000 </v>
<v> 0.75000000 0.25000000 0.75000000 </v>
<v> 0.25000000 0.75000000 0.75000000 </v>
<v> 0.75000000 0.75000000 0.75000000 </v>
<v> 0.25000000 0.00000000 0.00000000 </v>
<v> 0.75000000 0.00000000 0.00000000 </v>
<v> 0.25000000 0.50000000 0.00000000 </v>
<v> 0.75000000 0.50000000 0.00000000 </v>
<v> 0.25000000 0.00000000 0.50000000 </v>
<v> 0.75000000 0.00000000 0.50000000 </v>
<v> 0.25000000 0.50000000 0.50000000 </v>
<v> 0.75000000 0.50000000 0.50000000 </v>
<v> 0.00000000 0.25000000 0.00000000 </v>
<v> 0.50000000 0.25000000 0.00000000 </v>
<v> 0.00000000 0.75000000 0.00000000 </v>
<v> 0.50000000 0.75000000 0.00000000 </v>
<v> 0.00000000 0.25000000 0.50000000 </v>
<v> 0.50000000 0.25000000 0.50000000 </v>
<v> 0.00000000 0.75000000 0.50000000 </v>
<v> 0.50000000 0.75000000 0.50000000 </v>
<v> 0.00000000 0.00000000 0.25000000 </v>
<v> 0.50000000 0.00000000 0.25000000 </v>
<v> 0.00000000 0.50000000 0.25000000 </v>
<v> 0.50000000 0.50000000 0.25000000 </v>
<v> 0.00000000 0.00000000 0.75000000 </v>
<v> 0.50000000 0.00000000 0.75000000 </v>
<v> 0.00000000 0.50000000 0.75000000 </v>
<v> 0.50000000 0.50000000 0.75000000 </v>
</varray>
</structure>
</modeling>
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