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61cb087561
dft_tools/python/vasp/examples/simple/vasprun.xml
Oleg E. Peil 61cb087561 Added a test to '_proj_group' test suite 
Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00

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<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
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<i name="subversion" type="string">12Aug15 (build Oct 15 2015 11:28:04) complex parallel </i>
<i name="platform" type="string">IFC91_ompi </i>
<i name="date" type="string">2015 11 18 </i>
<i name="time" type="string">15:34:41 </i>
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<r> 0.0063464 -0.0086113 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000001 -0.0000001 </r>
<r> 0.0974149 -0.0371444 </r>
<r> 0.1017412 -0.0387941 </r>
<r> 0.0078179 -0.0029810 </r>
<r> -0.0000000 0.0000000 </r>
<r> -0.0000000 0.0000000 </r>
<r> 0.0001095 -0.0000418 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000595 -0.0000227 </r>
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<i name="label" type="string">dyz </i>
<set comment="spin 1">
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<r> 0.1941304 -0.2875752 </r>
<r> 0.5312088 0.2588127 </r>
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<r> 0.0000108 0.0004979 </r>
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<r> 0.0000000 0.0000000 </r>
<r> 0.0000010 -0.0000028 </r>
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<r> 0.0002644 -0.0001193 </r>
<r> -0.0298851 0.1326933 </r>
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<r> 0.2484766 -0.3157884 </r>
<r> 0.0089959 -0.0092859 </r>
<r> 0.0027191 -0.0037893 </r>
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<r> 0.0354625 -0.0456169 </r>
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<r> 0.0631741 -0.0779446 </r>
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<r> 0.0004438 0.0007006 </r>
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<r> 0.0479149 0.0757374 </r>
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<r> 0.0000335 0.0000799 </r>
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<r> 0.5365142 -0.3022495 </r>
<r> 0.0001396 -0.0000792 </r>
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<r> 0.1041419 -0.0588824 </r>
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<r> 0.0000424 -0.0000239 </r>
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<r> 0.0000909 -0.0000519 </r>
<r> 0.0000000 -0.0000000 </r>
<r> 0.0595920 -0.0337465 </r>
<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000000 -0.0000000 </r>
<r> 0.0000966 -0.0000549 </r>
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<r> -0.0780439 0.0440903 </r>
<r> 0.0000783 -0.0000443 </r>
<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000000 -0.0000000 </r>
<r> -0.0000000 0.0000000 </r>
<r> 0.0006213 -0.0049764 </r>
<r> 0.0929534 -0.7486865 </r>
<r> -0.0000000 0.0000000 </r>
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<r> 0.0013006 -0.0106150 </r>
<r> 0.0749556 -0.6096787 </r>
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<r> -0.0000000 0.0000000 </r>
<r> 0.0147017 -0.1189243 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0076333 -0.0103574 </r>
<r> -0.0030318 0.0040938 </r>
<r> -0.0066299 0.0090424 </r>
<r> 0.0000000 -0.0000000 </r>
<r> 0.0000000 -0.0000000 </r>
<r> 0.0001268 -0.0001721 </r>
<r> 0.0342685 -0.0465653 </r>
<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000530 -0.0000762 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0331622 -0.0451321 </r>
<r> 0.0000000 -0.0000000 </r>
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<r> 0.0001304 -0.0001769 </r>
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<r> 0.6289007 -0.2398007 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0001487 -0.0000567 </r>
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<r> -0.0000002 0.0000001 </r>
<r> 0.1017636 -0.0388026 </r>
<r> -0.0973925 0.0371359 </r>
<r> 0.0077994 -0.0029739 </r>
<r> 0.0000001 -0.0000000 </r>
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<r> 0.0001097 -0.0000418 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000000 -0.0000000 </r>
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<r> 0.0000000 -0.0000000 </r>
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</set>
</set>
</set>
<set comment="function 4">
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<i name="species" type="int"> -1 </i>
<v type="int" name="nlm"> 1 2 4 </v>
<i name="za"> 1.00000000 </i>
<i name="poscar_site" type="int"> 1 </i>
<v name="position"> 0.00000000 0.00000000 0.00000000 </v>
<i name="label" type="string">dx2-y2 </i>
<set comment="spin 1">
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</set>
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<r> 0.3423774 -0.4351268 </r>
<r> 0.2976785 -0.3072764 </r>
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<r> 0.0172727 -0.0220883 </r>
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<r> 0.0000171 -0.0000218 </r>
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<r> 0.0078298 -0.0099797 </r>
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<r> 0.0567738 -0.0725528 </r>
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<set comment="kpoint 4">
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<r> 11.8900 0.2244 17.6710 </r>
<r> 11.9200 0.2213 17.6777 </r>
<r> 11.9500 0.2183 17.6843 </r>
<r> 11.9800 0.2153 17.6908 </r>
<r> 12.0100 0.2123 17.6972 </r>
<r> 12.0400 0.2094 17.7035 </r>
<r> 12.0700 0.2064 17.7097 </r>
<r> 12.1000 0.2035 17.7159 </r>
<r> 12.1300 0.2006 17.7220 </r>
<r> 12.1600 0.1977 17.7279 </r>
<r> 12.1900 0.1948 17.7338 </r>
<r> 12.2200 0.1920 17.7396 </r>
<r> 12.2500 0.1892 17.7453 </r>
<r> 12.2800 0.1864 17.7510 </r>
<r> 12.3100 0.1836 17.7565 </r>
<r> 12.3400 0.1808 17.7620 </r>
<r> 12.3700 0.1781 17.7674 </r>
<r> 12.4000 0.1754 17.7727 </r>
<r> 12.4300 0.1727 17.7779 </r>
<r> 12.4600 0.1700 17.7830 </r>
<r> 12.4900 0.1674 17.7881 </r>
<r> 12.5200 0.1647 17.7931 </r>
<r> 12.5500 0.1621 17.7980 </r>
<r> 12.5800 0.1595 17.8028 </r>
<r> 12.6100 0.1569 17.8076 </r>
<r> 12.6400 0.1544 17.8122 </r>
<r> 12.6700 0.1519 17.8168 </r>
<r> 12.7000 0.1494 17.8213 </r>
<r> 12.7300 0.1469 17.8258 </r>
<r> 12.7600 0.1444 17.8301 </r>
<r> 12.7900 0.1420 17.8344 </r>
<r> 12.8200 0.1395 17.8387 </r>
<r> 12.8500 0.1371 17.8428 </r>
<r> 12.8800 0.1348 17.8469 </r>
<r> 12.9100 0.1324 17.8509 </r>
<r> 12.9400 0.1301 17.8548 </r>
<r> 12.9700 0.1277 17.8587 </r>
<r> 13.0000 0.1254 17.8625 </r>
</set>
</set>
</array>
</total>
</dos>
</calculation>
<structure name="finalpos" >
<crystal>
<varray name="basis" >
<v> -1.49390000 1.49390000 1.49390000 </v>
<v> 1.49390000 -1.49390000 1.49390000 </v>
<v> 1.49390000 1.49390000 -1.49390000 </v>
</varray>
<i name="volume"> 13.33596887 </i>
<varray name="rec_basis" >
<v> 0.00000000 0.33469442 0.33469442 </v>
<v> 0.33469442 0.00000000 0.33469442 </v>
<v> 0.33469442 0.33469442 0.00000000 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.00000000 0.00000000 0.00000000 </v>
</varray>
</structure>
</modeling>
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