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qmcpack/nexus/tests/unit/test_vasp_analyzer_files/relax.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">5.3.3 </i>
<i name="subversion" type="string">18Dez12 (build Dec 19 2012 13:15:22) complex parallel </i>
<i name="platform" type="string">LinuxOIC </i>
<i name="date" type="string">2015 01 15 </i>
<i name="time" type="string">15:04:56 </i>
</generator>
<incar>
<i type="int" name="ISTART"> 0</i>
<i type="string" name="PREC">normal</i>
<i type="int" name="IBRION"> 1</i>
<i name="EDIFF"> 0.00000100</i>
<i name="EDIFFG"> -0.01000000</i>
<i type="int" name="NSW"> 20</i>
<i name="NELECT"> 130.00000000</i>
</incar>
<kpoints>
<generation param="Gamma">
<v type="int" name="divisions"> 3 3 1 </v>
<v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
<v name="genvec1"> 0.33333333 0.00000000 0.00000000 </v>
<v name="genvec2"> 0.00000000 0.33333333 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 1.00000000 </v>
<v name="shift"> 0.00000000 0.00000000 0.00000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.00000000 0.00000000 0.00000000 </v>
<v> 0.33333333 0.00000000 0.00000000 </v>
<v> 0.33333333 0.33333333 0.00000000 </v>
</varray>
<varray name="weights" >
<v> 0.11111111 </v>
<v> 0.44444444 </v>
<v> 0.44444444 </v>
</varray>
</kpoints>
<parameters>
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<i type="int" name="IALGO"> 38</i>
<i type="int" name="IWAVPR"> 11</i>
<i type="int" name="NBANDS"> 96</i>
<i name="NELECT"> 130.00000000</i>
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</parameters>
<atominfo>
<atoms> 13 </atoms>
<types> 1 </types>
<array name="atoms" >
<dimension dim="1">ion</dimension>
<field type="string">element</field>
<field type="int">atomtype</field>
<set>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</c></rc>
<rc><c>Pt</c><c> 1</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> 13</c><c>Pt</c><c> 195.08000000</c><c> 10.00000000</c><c> PAW_PBE Pt 05Jan2001 </c></rc>
</set>
</array>
</atominfo>
<structure name="initialpos" >
<crystal>
<varray name="basis" >
<v> 5.62024000 0.00000000 0.00000000 </v>
<v> 0.00000000 5.62024000 0.00000000 </v>
<v> 0.00000000 0.00000000 16.86072000 </v>
</varray>
<i name="volume"> 532.58120922 </i>
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<v> 0.17792834 0.00000000 0.00000000 </v>
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</varray>
</crystal>
<varray name="positions" >
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<v type="logical" > T T T </v>
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<nose>
<v> -3.00000000 0.00000000 0.00010000 0.00010000 </v>
</nose>
</structure>
<calculation>
<scstep>
<time name="dav"> 1.33 1.34</time>
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<energy>
<i name="alphaZ"> 461.68925780 </i>
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<v> 5.62024000 0.00000000 0.00000000 </v>
<v> 0.00000000 5.62024000 0.00000000 </v>
<v> 0.00000000 0.00000000 16.86072000 </v>
</varray>
<i name="volume"> 532.58120922 </i>
<varray name="rec_basis" >
<v> 0.17792834 0.00000000 0.00000000 </v>
<v> 0.00000000 0.17792834 0.00000000 </v>
<v> 0.00000000 0.00000000 0.05930945 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.25000000 0.25000000 0.11785000 </v>
<v> 0.75000000 0.25000000 0.11785000 </v>
<v> 0.25000000 0.75000000 0.11785000 </v>
<v> 0.75000000 0.75000000 0.11785000 </v>
<v> 0.00000000 0.00000000 0.23068055 </v>
<v> 0.00000000 0.50000000 0.23097015 </v>
<v> 0.50000000 0.00000000 0.23475544 </v>
<v> 0.50000000 0.50000000 0.23068055 </v>
<v> 0.25638081 0.24361919 0.34716983 </v>
<v> 0.74361919 0.24361919 0.34716983 </v>
<v> 0.25638081 0.75638081 0.34716983 </v>
<v> 0.74361919 0.75638081 0.34716983 </v>
<v> 0.00000000 0.50000000 0.44431376 </v>
</varray>
</structure>
<varray name="forces" >
<v> 0.13212268 -0.13212268 -0.00917748 </v>
<v> -0.13212268 -0.13212268 -0.00917748 </v>
<v> 0.13212268 0.13212268 -0.00917748 </v>
<v> -0.13212268 0.13212268 -0.00917748 </v>
<v> 0.00000000 0.00000000 0.00210402 </v>
<v> 0.00000000 0.00000000 -0.00087840 </v>
<v> 0.00000000 0.00000000 0.00468865 </v>
<v> 0.00000000 0.00000000 0.00210402 </v>
<v> -0.00189985 0.00189985 0.00507675 </v>
<v> 0.00189985 0.00189985 0.00507675 </v>
<v> -0.00189985 -0.00189985 0.00507675 </v>
<v> 0.00189985 -0.00189985 0.00507675 </v>
<v> 0.00000000 0.00000000 0.00838463 </v>
</varray>
<varray name="stress" >
<v> -38.29956729 0.00000000 0.00000000 </v>
<v> 0.00000000 -38.29956729 0.00000000 </v>
<v> 0.00000000 0.00000000 -11.80081816 </v>
</varray>
<energy>
<i name="e_fr_energy"> -71.46392704 </i>
<i name="e_wo_entrp"> -71.45043946 </i>
<i name="e_0_energy"> -0.04046276 </i>
</energy>
<time name="totalsc"> 7.38 7.67</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> -9.4012 1.0000 </r>
<r> -7.3260 1.0000 </r>
<r> -6.9336 1.0000 </r>
<r> -6.9281 1.0000 </r>
<r> -6.8429 1.0000 </r>
<r> -6.8429 1.0000 </r>
<r> -6.6702 1.0000 </r>
<r> -6.6569 1.0000 </r>
<r> -6.3682 1.0000 </r>
<r> -6.3287 1.0000 </r>
<r> -6.1541 1.0000 </r>
<r> -6.1541 1.0000 </r>
<r> -5.5096 1.0000 </r>
<r> -5.5096 1.0000 </r>
<r> -5.3283 1.0000 </r>
<r> -5.2704 1.0000 </r>
<r> -4.6229 1.0000 </r>
<r> -4.3777 1.0000 </r>
<r> -4.3639 1.0000 </r>
<r> -4.3639 1.0000 </r>
<r> -4.3420 1.0000 </r>
<r> -4.2110 1.0000 </r>
<r> -4.1640 1.0000 </r>
<r> -4.1312 1.0000 </r>
<r> -3.9413 1.0000 </r>
<r> -3.9413 1.0000 </r>
<r> -3.7242 1.0000 </r>
<r> -3.7242 1.0000 </r>
<r> -3.6344 1.0000 </r>
<r> -3.6331 1.0000 </r>
<r> -3.6331 1.0000 </r>
<r> -3.5587 1.0000 </r>
<r> -3.5082 1.0000 </r>
<r> -3.5082 1.0000 </r>
<r> -3.3400 1.0000 </r>
<r> -2.9965 1.0000 </r>
<r> -2.9965 1.0000 </r>
<r> -2.8788 1.0000 </r>
<r> -2.8008 1.0000 </r>
<r> -2.2641 1.0000 </r>
<r> -2.2175 1.0000 </r>
<r> -2.2175 1.0000 </r>
<r> -1.8688 1.0000 </r>
<r> -1.8226 1.0000 </r>
<r> -1.7751 1.0000 </r>
<r> -1.7751 1.0000 </r>
<r> -1.6856 1.0000 </r>
<r> -1.5462 1.0000 </r>
<r> -1.5290 1.0000 </r>
<r> -1.5204 1.0000 </r>
<r> -1.2299 1.0000 </r>
<r> -1.1117 1.0001 </r>
<r> -1.1117 1.0001 </r>
<r> -1.0213 1.0008 </r>
<r> -0.9623 1.0029 </r>
<r> -0.9623 1.0029 </r>
<r> -0.9365 1.0048 </r>
<r> -0.6770 1.0024 </r>
<r> -0.6770 1.0024 </r>
<r> -0.6251 0.9170 </r>
<r> -0.4907 0.4338 </r>
<r> -0.4032 0.1213 </r>
<r> -0.3280 -0.0100 </r>
<r> -0.3280 -0.0100 </r>
<r> -0.1521 -0.0155 </r>
<r> -0.0593 -0.0035 </r>
<r> 0.0952 -0.0001 </r>
<r> 0.1863 0.0000 </r>
<r> 0.4098 0.0000 </r>
<r> 0.5217 0.0000 </r>
<r> 0.8548 0.0000 </r>
<r> 1.1643 0.0000 </r>
<r> 1.1643 0.0000 </r>
<r> 1.3529 0.0000 </r>
<r> 1.3619 0.0000 </r>
<r> 2.7015 0.0000 </r>
<r> 2.7015 0.0000 </r>
<r> 3.1798 0.0000 </r>
<r> 3.1901 0.0000 </r>
<r> 3.1901 0.0000 </r>
<r> 3.6993 0.0000 </r>
<r> 3.6993 0.0000 </r>
<r> 4.7604 0.0000 </r>
<r> 5.4453 0.0000 </r>
<r> 6.5485 0.0000 </r>
<r> 6.6239 0.0000 </r>
<r> 6.6239 0.0000 </r>
<r> 7.1253 0.0000 </r>
<r> 7.2120 0.0000 </r>
<r> 7.3118 0.0000 </r>
<r> 7.6280 0.0000 </r>
<r> 7.8943 0.0000 </r>
<r> 8.0073 0.0000 </r>
<r> 8.0073 0.0000 </r>
<r> 8.2510 0.0000 </r>
<r> 8.6186 0.0000 </r>
</set>
<set comment="kpoint 2">
<r> -8.7692 1.0000 </r>
<r> -7.4619 1.0000 </r>
<r> -6.9244 1.0000 </r>
<r> -6.6982 1.0000 </r>
<r> -6.4528 1.0000 </r>
<r> -6.3493 1.0000 </r>
<r> -6.3153 1.0000 </r>
<r> -6.2537 1.0000 </r>
<r> -6.0825 1.0000 </r>
<r> -6.0415 1.0000 </r>
<r> -5.9574 1.0000 </r>
<r> -5.8315 1.0000 </r>
<r> -5.7291 1.0000 </r>
<r> -5.2906 1.0000 </r>
<r> -5.0389 1.0000 </r>
<r> -4.9731 1.0000 </r>
<r> -4.8367 1.0000 </r>
<r> -4.7864 1.0000 </r>
<r> -4.7128 1.0000 </r>
<r> -4.6068 1.0000 </r>
<r> -4.5174 1.0000 </r>
<r> -4.3633 1.0000 </r>
<r> -4.1798 1.0000 </r>
<r> -4.1787 1.0000 </r>
<r> -4.0055 1.0000 </r>
<r> -3.8790 1.0000 </r>
<r> -3.8248 1.0000 </r>
<r> -3.7172 1.0000 </r>
<r> -3.6449 1.0000 </r>
<r> -3.5705 1.0000 </r>
<r> -3.4264 1.0000 </r>
<r> -3.3830 1.0000 </r>
<r> -3.3723 1.0000 </r>
<r> -3.2117 1.0000 </r>
<r> -3.1707 1.0000 </r>
<r> -3.1432 1.0000 </r>
<r> -3.0568 1.0000 </r>
<r> -2.9718 1.0000 </r>
<r> -2.7140 1.0000 </r>
<r> -2.7062 1.0000 </r>
<r> -2.5517 1.0000 </r>
<r> -2.5185 1.0000 </r>
<r> -2.3027 1.0000 </r>
<r> -2.2713 1.0000 </r>
<r> -2.1681 1.0000 </r>
<r> -2.0245 1.0000 </r>
<r> -1.9781 1.0000 </r>
<r> -1.7716 1.0000 </r>
<r> -1.7249 1.0000 </r>
<r> -1.6688 1.0000 </r>
<r> -1.6395 1.0000 </r>
<r> -1.5313 1.0000 </r>
<r> -1.5084 1.0000 </r>
<r> -1.4363 1.0000 </r>
<r> -1.4152 1.0000 </r>
<r> -1.2637 1.0000 </r>
<r> -1.1950 1.0000 </r>
<r> -1.1572 1.0000 </r>
<r> -1.0069 1.0011 </r>
<r> -0.9163 1.0068 </r>
<r> -0.9068 1.0080 </r>
<r> -0.7494 1.0354 </r>
<r> -0.6263 0.9197 </r>
<r> -0.5997 0.8511 </r>
<r> -0.5297 0.5977 </r>
<r> -0.3879 0.0834 </r>
<r> -0.3418 0.0042 </r>
<r> -0.2165 -0.0298 </r>
<r> -0.0745 -0.0046 </r>
<r> -0.0742 -0.0046 </r>
<r> 1.3649 0.0000 </r>
<r> 1.6815 0.0000 </r>
<r> 1.9370 0.0000 </r>
<r> 2.2376 0.0000 </r>
<r> 2.4748 0.0000 </r>
<r> 2.5419 0.0000 </r>
<r> 2.6028 0.0000 </r>
<r> 3.3813 0.0000 </r>
<r> 3.8275 0.0000 </r>
<r> 4.3044 0.0000 </r>
<r> 4.6022 0.0000 </r>
<r> 4.8005 0.0000 </r>
<r> 4.8385 0.0000 </r>
<r> 5.1551 0.0000 </r>
<r> 5.5507 0.0000 </r>
<r> 5.9774 0.0000 </r>
<r> 6.2967 0.0000 </r>
<r> 6.8203 0.0000 </r>
<r> 6.8942 0.0000 </r>
<r> 7.0733 0.0000 </r>
<r> 7.2655 0.0000 </r>
<r> 7.8243 0.0000 </r>
<r> 8.1184 0.0000 </r>
<r> 8.2027 0.0000 </r>
<r> 8.3457 0.0000 </r>
<r> 8.9838 0.0000 </r>
</set>
<set comment="kpoint 3">
<r> -8.1427 1.0000 </r>
<r> -6.9713 1.0000 </r>
<r> -6.8155 1.0000 </r>
<r> -6.4606 1.0000 </r>
<r> -6.2206 1.0000 </r>
<r> -6.1964 1.0000 </r>
<r> -6.0284 1.0000 </r>
<r> -5.7893 1.0000 </r>
<r> -5.7064 1.0000 </r>
<r> -5.6822 1.0000 </r>
<r> -5.6578 1.0000 </r>
<r> -5.6298 1.0000 </r>
<r> -5.3440 1.0000 </r>
<r> -5.1696 1.0000 </r>
<r> -5.1262 1.0000 </r>
<r> -5.0186 1.0000 </r>
<r> -4.9599 1.0000 </r>
<r> -4.8557 1.0000 </r>
<r> -4.7166 1.0000 </r>
<r> -4.6704 1.0000 </r>
<r> -4.4542 1.0000 </r>
<r> -4.4474 1.0000 </r>
<r> -4.3303 1.0000 </r>
<r> -4.1573 1.0000 </r>
<r> -4.1482 1.0000 </r>
<r> -3.9611 1.0000 </r>
<r> -3.9279 1.0000 </r>
<r> -3.8385 1.0000 </r>
<r> -3.7681 1.0000 </r>
<r> -3.7447 1.0000 </r>
<r> -3.6396 1.0000 </r>
<r> -3.4953 1.0000 </r>
<r> -3.4668 1.0000 </r>
<r> -3.2403 1.0000 </r>
<r> -3.1772 1.0000 </r>
<r> -3.0934 1.0000 </r>
<r> -3.0850 1.0000 </r>
<r> -2.9908 1.0000 </r>
<r> -2.8952 1.0000 </r>
<r> -2.6723 1.0000 </r>
<r> -2.6135 1.0000 </r>
<r> -2.6094 1.0000 </r>
<r> -2.5434 1.0000 </r>
<r> -2.4968 1.0000 </r>
<r> -2.4552 1.0000 </r>
<r> -2.2904 1.0000 </r>
<r> -2.2656 1.0000 </r>
<r> -2.1197 1.0000 </r>
<r> -2.0197 1.0000 </r>
<r> -1.9394 1.0000 </r>
<r> -1.9180 1.0000 </r>
<r> -1.8066 1.0000 </r>
<r> -1.7341 1.0000 </r>
<r> -1.6099 1.0000 </r>
<r> -1.4271 1.0000 </r>
<r> -1.3261 1.0000 </r>
<r> -1.2773 1.0000 </r>
<r> -1.2611 1.0000 </r>
<r> -1.2207 1.0000 </r>
<r> -1.1492 1.0000 </r>
<r> -1.1260 1.0001 </r>
<r> -1.1164 1.0001 </r>
<r> -0.9640 1.0028 </r>
<r> -0.9639 1.0028 </r>
<r> -0.7871 1.0316 </r>
<r> -0.5708 0.7573 </r>
<r> -0.5547 0.6979 </r>
<r> -0.4037 0.1225 </r>
<r> -0.3875 0.0823 </r>
<r> -0.3000 -0.0281 </r>
<r> 0.0908 -0.0001 </r>
<r> 0.2651 0.0000 </r>
<r> 0.9131 0.0000 </r>
<r> 1.6878 0.0000 </r>
<r> 2.3048 0.0000 </r>
<r> 2.6495 0.0000 </r>
<r> 3.2575 0.0000 </r>
<r> 4.1672 0.0000 </r>
<r> 4.6866 0.0000 </r>
<r> 5.2974 0.0000 </r>
<r> 5.3752 0.0000 </r>
<r> 5.6051 0.0000 </r>
<r> 5.7542 0.0000 </r>
<r> 6.3471 0.0000 </r>
<r> 6.5672 0.0000 </r>
<r> 6.6398 0.0000 </r>
<r> 6.7616 0.0000 </r>
<r> 6.8276 0.0000 </r>
<r> 7.0350 0.0000 </r>
<r> 7.5191 0.0000 </r>
<r> 7.6406 0.0000 </r>
<r> 7.9831 0.0000 </r>
<r> 8.3266 0.0000 </r>
<r> 8.4319 0.0000 </r>
<r> 8.4929 0.0000 </r>
<r> 8.6678 0.0000 </r>
</set>
</set>
</set>
</array>
</eigenvalues>
<separator name="orbital magnetization" >
<v name="MAGDIPOLOUT"> 0.00000000 0.00000000 0.00000000</v>
</separator>
</calculation>
<structure name="finalpos" >
<crystal>
<varray name="basis" >
<v> 5.62024000 0.00000000 0.00000000 </v>
<v> 0.00000000 5.62024000 0.00000000 </v>
<v> 0.00000000 0.00000000 16.86072000 </v>
</varray>
<i name="volume"> 532.58120922 </i>
<varray name="rec_basis" >
<v> 0.17792834 0.00000000 0.00000000 </v>
<v> 0.00000000 0.17792834 0.00000000 </v>
<v> 0.00000000 0.00000000 0.05930945 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.25000000 0.25000000 0.11785000 </v>
<v> 0.75000000 0.25000000 0.11785000 </v>
<v> 0.25000000 0.75000000 0.11785000 </v>
<v> 0.75000000 0.75000000 0.11785000 </v>
<v> 0.00000000 0.00000000 0.23068055 </v>
<v> 0.00000000 0.50000000 0.23097015 </v>
<v> 0.50000000 0.00000000 0.23475544 </v>
<v> 0.50000000 0.50000000 0.23068055 </v>
<v> 0.25638081 0.24361919 0.34716983 </v>
<v> 0.74361919 0.24361919 0.34716983 </v>
<v> 0.25638081 0.75638081 0.34716983 </v>
<v> 0.74361919 0.75638081 0.34716983 </v>
<v> 0.00000000 0.50000000 0.44431376 </v>
</varray>
<varray name="selective" type="logical" >
<v type="logical" > F F F </v>
<v type="logical" > F F F </v>
<v type="logical" > F F F </v>
<v type="logical" > F F F </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
<v type="logical" > T T T </v>
</varray>
<nose>
<v> -3.00000000 0.00000000 0.00010000 0.00010000 </v>
</nose>
</structure>
</modeling>
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