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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">2012 05 26 </i>
<i name="time" type="string">13:44:45 </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"> 500.00000000</i>
<i type="logical" name="LREAL"> F </i>
<i type="int" name="ISMEAR"> 0</i>
<i name="SIGMA"> 0.01000000</i>
<i type="logical" name="LWAVE"> F </i>
<i type="logical" name="LCHARG"> F </i>
</incar>
<kpoints>
<generation param="Gamma">
<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"> 0.00000000 0.00000000 0.00000000 </v>
</generation>
<varray name="kpointlist" >
<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 0.50000000 0.50000000 </v>
<v> 0.50000000 0.50000000 0.50000000 </v>
</varray>
<varray name="weights" >
<v> 0.12500000 </v>
<v> 0.12500000 </v>
<v> 0.25000000 </v>
<v> 0.25000000 </v>
<v> 0.12500000 </v>
<v> 0.12500000 </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"> 500.00000000</i>
<i name="ENAUG"> 605.39200000</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"> 192</i>
<i name="NELECT"> 320.00000000</i>
<i type="int" name="TURBO"> 0</i>
<i type="int" name="IRESTART"> 0</i>
<i type="int" name="NREBOOT"> 0</i>
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<i name="EREF"> 0.00000000</i>
<separator name="electronic smearing" >
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<i name="SIGMA"> 0.01000000</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 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" >
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<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
</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"> 500.00000000</i>
<separator name="electronic convergence detail" >
<i type="logical" name="LDIAG"> T </i>
<i type="logical" name="LSUBROT"> T </i>
<i name="WEIMIN"> 0.00000000</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" >
<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"> 60</i>
<i type="int" name="NGY"> 60</i>
<i type="int" name="NGZ"> 60</i>
<i type="int" name="NGXF"> 120</i>
<i type="int" name="NGYF"> 120</i>
<i type="int" name="NGZF"> 120</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 -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 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"> -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"> 40.07800000 47.88000000 16.00000000</v>
<v name="DARWINR"> 0.00000000 0.00000000 0.00000000</v>
<v name="DARWINV"> 1.00000000 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>
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<i type="logical" name="ODDONLY"> F </i>
<i type="logical" name="EVENONLY"> F </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"> 7.03823130</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>
<i type="logical" name="LMAGBLOCH"> F </i>
<i type="logical" name="LCHIMAG"> F </i>
<i type="logical" name="LGAUGE"> T </i>
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<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="LADDER"> F </i>
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<i type="int" name="TELESCOPE"> 0</i>
</separator>
</parameters>
<atominfo>
<atoms> 40 </atoms>
<types> 3 </types>
<array name="atoms" >
<dimension dim="1">ion</dimension>
<field type="string">element</field>
<field type="int">atomtype</field>
<set>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ca</c><c> 1</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>Ti</c><c> 2</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</c></rc>
<rc><c>O </c><c> 3</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> 8</c><c>Ca</c><c> 40.07800000</c><c> 10.00000000</c><c> PAW_PBE Ca_sv 06Sep2000 </c></rc>
<rc><c> 8</c><c>Ti</c><c> 47.88000000</c><c> 12.00000000</c><c> PAW_PBE Ti_sv 26Sep2005 </c></rc>
<rc><c> 24</c><c>O </c><c> 16.00000000</c><c> 6.00000000</c><c> PAW_PBE O 08Apr2002 </c></rc>
</set>
</array>
</atominfo>
<structure name="initialpos" >
<crystal>
<varray name="basis" >
<v> 7.77065138 0.00000000 0.00000000 </v>
<v> 0.00000000 7.77065138 0.00000000 </v>
<v> 0.00000000 0.00000000 7.77065138 </v>
</varray>
<i name="volume"> 469.21541999 </i>
<varray name="rec_basis" >
<v> 0.12868934 0.00000000 0.00000000 </v>
<v> 0.00000000 0.12868934 0.00000000 </v>
<v> 0.00000000 0.00000000 0.12868934 </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> 0.25000000 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> 0.00128689 0.25000000 0.25000000 </v>
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<v> 0.00000000 0.25000000 0.75000000 </v>
<v> 0.50000000 0.25000000 0.75000000 </v>
<v> 0.00000000 0.75000000 0.75000000 </v>
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<v> 0.25000000 0.00000000 0.25000000 </v>
<v> 0.75000000 0.00000000 0.25000000 </v>
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<v> 0.75000000 0.50000000 0.25000000 </v>
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<v> 0.75000000 0.00000000 0.75000000 </v>
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<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>
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<v> 0.75000000 0.25000000 0.50000000 </v>
<v> 0.25000000 0.75000000 0.50000000 </v>
<v> 0.75000000 0.75000000 0.50000000 </v>
</varray>
</structure>
<calculation>
<scstep>
<time name="dav"> 32.42 32.57</time>
<time name="total"> 33.39 33.56</time>
<energy>
<i name="alphaZ"> 1523.71370237 </i>
<i name="ewald"> -23247.74018022 </i>
<i name="hartreedc"> -7547.62930909 </i>
<i name="XCdc"> 1505.64697706 </i>
<i name="pawpsdc"> 24402.49706425 </i>
<i name="pawaedc"> -24208.82971955 </i>
<i name="eentropy"> -0.00141155 </i>
<i name="bandstr"> 1234.59798399 </i>
<i name="atom"> 31129.93749486 </i>
<i name="e_fr_energy"> 4792.19260212 </i>
<i name="e_wo_entrp"> 4792.19401366 </i>
<i name="e_0_energy"> 4792.19330789 </i>
</energy>
</scstep>
<scstep>
<time name="dav"> 32.28 32.39</time>
<time name="total"> 32.28 32.41</time>
<energy>
<i name="e_fr_energy"> 583.50672472 </i>
<i name="e_wo_entrp"> 583.50730118 </i>
<i name="e_0_energy"> 583.50701295 </i>
</energy>
</scstep>
<scstep>
<time name="dav"> 37.78 37.94</time>
<time name="total"> 37.78 37.94</time>
<energy>
<i name="e_fr_energy"> -323.21091100 </i>
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<i name="e_0_energy"> -323.21091100 </i>
</energy>
</scstep>
<scstep>
<time name="dav"> 41.02 41.17</time>
<time name="total"> 41.02 41.18</time>
<energy>
<i name="e_fr_energy"> -394.63139942 </i>
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<i name="e_0_energy"> -394.63139942 </i>
</energy>
</scstep>
<scstep>
<time name="dav"> 48.50 48.67</time>
<time name="total"> 50.58 50.76</time>
<energy>
<i name="e_fr_energy"> -400.10421733 </i>
<i name="e_wo_entrp"> -400.10421733 </i>
<i name="e_0_energy"> -400.10421733 </i>
</energy>
</scstep>
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</calculation>
<structure name="finalpos" >
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</modeling>
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