File: 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">5.2.11  </i>
  <i name="subversion" type="string">25Nov10 complex  parallel </i>
  <i name="platform" type="string">LinuxIFC </i>
  <i name="date" type="string">2011 05 26 </i>
  <i name="time" type="string">09:58:57 </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">     8</i>
  <i name="EDIFF">      0.00000001</i>
  <i type="int" name="NSW">     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>
  <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="LEFG"> F  </i>
  <i type="logical" name="LRHFATM"> F  </i>
  <i type="string" name="METAGGA">--</i>
  <i type="int" name="LMAXTAU">     0</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">    11</i>
   <i type="int" name="NBANDS">   272</i>
   <i name="NELECT">    448.00000000</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">      0.20000000</i>
    <i name="KSPACING">      0.50000000</i>
    <i type="logical" name="KGAMMA"> T  </i>
   </separator>
   <separator name="electronic projectors" >
    <i type="logical" name="LREAL"> 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="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">     5</i>
    <i name="ENINI">    300.00000000</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">      0.00000000</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" >
     <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">    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">     1</i>
   <i type="int" name="IBRION">     8</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>
   <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</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">     22.99000000     35.45300000</v>
   <v name="DARWINR">      0.00000000      0.00000000</v>
   <v name="DARWINV">      1.00000000      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>
   <i name="AEXX">      0.00000000</i>
   <i name="HFALPHA">      0.00000000</i>
   <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>
   <i type="int" name="NMAXFOCKAE">     0</i>
   <i type="logical" name="LFOCKAEDFT"> F  </i>
   <i name="HFSCREEN">      0.00000000</i>
   <i name="HFSCREENC">      0.00000000</i>
  </separator>
  <separator name="model GW" >
   <i type="int" name="MODEL_GW">     0</i>
   <i name="MODEL_EPS0">     13.81869693</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="ORBITALMAG"> F  </i>
   <i type="logical" name="LMAGBLOCH"> F  </i>
   <i type="logical" name="LCHIMAG"> F  </i>
   <i type="logical" name="LGAUGE"> T  </i>
   <i type="int" name="MAGATOM">     0</i>
   <v name="MAGDIPOL">      0.00000000      0.00000000      0.00000000</v>
   <v name="AVECCONST">      0.00000000      0.00000000      0.00000000</v>
  </separator>
  <separator name="response functions" >
   <i type="logical" name="LRPA"> T  </i>
   <i type="logical" name="LTCTE"> F  </i>
   <i type="logical" name="LTETE"> F  </i>
   <i type="logical" name="L2ORDER"> F  </i>
   <i type="logical" name="LUSEW"> F  </i>
   <i name="ENCUTGW">     -2.00000000</i>
   <i name="ENCUTGWSOFT">     -2.00000000</i>
   <i name="ENCUTLF">     -1.00000000</i>
   <i type="int" name="LMAXMP2">    -1</i>
   <i name="SCISSOR">      0.00000000</i>
   <i type="int" name="NOMEGA">     0</i>
   <i type="int" name="NOMEGAR">     0</i>
   <i type="int" name="NBANDSGW">    -1</i>
   <i type="int" name="NBANDSO">    -1</i>
   <i type="int" name="NBANDSV">    -1</i>
   <i type="int" name="NELM">     1</i>
   <i type="int" name="DIM">     3</i>
   <i type="int" name="ANTIRES">     0</i>
   <i name="OMEGAMAX">    -30.00000000</i>
   <i name="OMEGATL">   -200.00000000</i>
   <i type="int" name="OMEGAGRID">     0</i>
   <i name="CSHIFT">     -0.10000000</i>
   <i type="logical" name="SELFENERGY"> F  </i>
   <i type="logical" name="LSPECTRAL"> F  </i>
   <i type="logical" name="ODDONLYGW"> F  </i>
   <i type="logical" name="EVENONLYGW"> F  </i>
   <i type="int" name="NKREDLFX">     1</i>
   <i type="int" name="NKREDLFY">     1</i>
   <i type="int" name="NKREDLFZ">     1</i>
   <i type="int" name="MAXMEM">  1800</i>
   <i type="int" name="TELESCOPE">     0</i>
  </separator>
 </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>       0.00000000       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>
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   </varray>
  </dynmat>
  <time name="totalsc">  831.14  834.64</time>
  <eigenvalues>
   <array>
    <dimension dim="1">band</dimension>
    <dimension dim="2">kpoint</dimension>
    <dimension dim="3">spin</dimension>
    <field>eigene</field>
    <field>occ</field>
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  <separator name="orbital magnetization" >
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       <r>    -5.8129     0.0000   256.0000 </r>
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       <r>    -3.2000     0.0000   256.0000 </r>
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       <r>    -2.8592     0.3176   256.0390 </r>
       <r>    -2.7456     2.2336   256.2928 </r>
       <r>    -2.6320     9.0646   257.3226 </r>
       <r>    -2.5184    23.7389   260.0194 </r>
       <r>    -2.4048    48.4326   265.5214 </r>
       <r>    -2.2912    84.5270   275.1240 </r>
       <r>    -2.1776   114.2380   288.1018 </r>
       <r>    -2.0640   108.7302   300.4538 </r>
       <r>    -1.9504    75.0682   308.9818 </r>
       <r>    -1.8368    54.7226   315.1985 </r>
       <r>    -1.7232    65.4725   322.6364 </r>
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       <r>    -1.4959    94.0400   342.6153 </r>
       <r>    -1.3823   119.8539   356.2311 </r>
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       <r>    -1.1551   184.3904   394.9598 </r>
       <r>    -1.0415   181.9880   415.6342 </r>
       <r>    -0.9279   142.9927   431.8786 </r>
       <r>    -0.8143    87.0772   441.7709 </r>
       <r>    -0.7007    39.3696   446.2434 </r>
       <r>    -0.5871    12.4714   447.6602 </r>
       <r>    -0.4735     2.6189   447.9577 </r>
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       <r>    -0.2463     0.0268   447.9999 </r>
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       <r>     0.7761     0.0000   448.0000 </r>
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       <r>     4.2978     0.0280   448.0034 </r>
       <r>     4.4114     0.2631   448.0333 </r>
       <r>     4.5250     1.3353   448.1849 </r>
       <r>     4.6386     3.6659   448.6014 </r>
       <r>     4.7522     5.4560   449.2212 </r>
       <r>     4.8658     4.4057   449.7217 </r>
       <r>     4.9794     1.9294   449.9409 </r>
       <r>     5.0930     0.4579   449.9929 </r>
       <r>     5.2066     0.0721   450.0011 </r>
       <r>     5.3202     0.1961   450.0234 </r>
       <r>     5.4338     1.4654   450.1899 </r>
       <r>     5.5474     6.0384   450.8759 </r>
       <r>     5.6610    13.4735   452.4065 </r>
       <r>     5.7746    16.3078   454.2591 </r>
       <r>     5.8883    10.7761   455.4833 </r>
       <r>     6.0019     4.5588   456.0012 </r>
       <r>     6.1155     4.9580   456.5644 </r>
       <r>     6.2291    12.9602   458.0368 </r>
       <r>     6.3427    21.3300   460.4599 </r>
       <r>     6.4563    19.5596   462.6819 </r>
       <r>     6.5699    12.7581   464.1313 </r>
       <r>     6.6835    16.6661   466.0246 </r>
       <r>     6.7971    33.2748   469.8047 </r>
       <r>     6.9107    44.9599   474.9123 </r>
       <r>     7.0243    39.7859   479.4321 </r>
       <r>     7.1379    31.4284   483.0025 </r>
       <r>     7.2515    33.7816   486.8402 </r>
       <r>     7.3651    36.8544   491.0269 </r>
       <r>     7.4787    36.3197   495.1530 </r>
       <r>     7.5923    48.0992   500.6172 </r>
       <r>     7.7059    63.4666   507.8272 </r>
       <r>     7.8195    55.1112   514.0880 </r>
       <r>     7.9331    32.1169   517.7366 </r>
       <r>     8.0467    23.3079   520.3844 </r>
       <r>     8.1603    33.1828   524.1541 </r>
       <r>     8.2739    49.7862   529.8099 </r>
       <r>     8.3875    56.7462   536.2565 </r>
       <r>     8.5011    42.5362   541.0887 </r>
       <r>     8.6147    19.4624   543.2997 </r>
       <r>     8.7283     5.2621   543.8975 </r>
       <r>     8.8419     0.8249   543.9912 </r>
       <r>     8.9555     0.0737   543.9996 </r>
       <r>     9.0691     0.0037   544.0000 </r>
       <r>     9.1827     0.0001   544.0000 </r>
       <r>     9.2963     0.0000   544.0000 </r>
       <r>     9.4099     0.0000   544.0000 </r>
       <r>     9.5235     0.0000   544.0000 </r>
       <r>     9.6372     0.0000   544.0000 </r>
       <r>     9.7508     0.0000   544.0000 </r>
       <r>     9.8644     0.0000   544.0000 </r>
       <r>     9.9780     0.0000   544.0000 </r>
       <r>    10.0916     0.0000   544.0000 </r>
       <r>    10.2052     0.0000   544.0000 </r>
       <r>    10.3188     0.0000   544.0000 </r>
       <r>    10.4324     0.0000   544.0000 </r>
      </set>
     </set>
    </array>
   </total>
  </dos>
 </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>
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   <v>       0.00000000       0.50000000       0.75000000 </v>
   <v>       0.50000000       0.50000000       0.75000000 </v>
  </varray>
 </structure>
</modeling>