3
0
mirror of https://github.com/triqs/dft_tools synced 2024-09-27 12:00:49 +02:00
dft_tools/test/python/plovasp/converter/nio/LOCPROJ

51851 lines
2.2 MiB

1 216 24 8 # of spin, # of k-points, # of bands, # of proj
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 PAW projector : dxy
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 PAW projector : dyz
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 PAW projector : dz2
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 PAW projector : dxz
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 PAW projector : dx2-y2
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 PAW projector : py
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 PAW projector : pz
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 PAW projector : px
orbital 1 1 1 -12.5695638309 1.0000000000
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orbital 1 1 2 4.7863519506 1.0000000000
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orbital 1 1 3 4.7863830520 1.0000000000
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3 0.0000091259 -0.0001060063
4 0.0000036674 -0.0000425871
5 0.0000124983 -0.0001451149
6 0.0209423480 -0.2431887109
7 -0.0124202517 0.1442727438
8 -0.0085222629 0.0989179141
orbital 1 216 22 44.2026187545 0.0000000000
1 0.0000029604 -0.0000345760
2 -0.0000033535 0.0000391579
3 -0.0000124334 0.0001452183
4 0.0000003930 -0.0000045800
5 0.0000090839 -0.0001060502
6 0.0022468073 -0.0261861460
7 0.0169117659 -0.1975241620
8 -0.0191585354 0.2237098389
orbital 1 216 23 47.9632407975 0.0000000000
1 -0.0002973881 0.0034848125
2 -0.0002973893 0.0034848261
3 -0.0000000285 0.0000003333
4 -0.0002975222 0.0034863841
5 -0.0000000532 0.0000006230
6 -0.0047487115 0.0556457039
7 -0.0047481636 0.0556392667
8 -0.0047481787 0.0556394636
orbital 1 216 24 55.7150013329 0.0000000000
1 -0.0014102254 0.0163553657
2 0.0026007074 -0.0303140474
3 0.0011416390 -0.0132403844
4 -0.0011904206 0.0139579620
5 -0.0017719212 0.0206921293
6 -0.0027491620 0.0322345661
7 -0.0032564501 0.0377673218
8 0.0060054282 -0.0699997426