[Wien] Band labeling

Gavin Abo gsabo at crimson.ua.edu
Mon Oct 26 10:24:02 CET 2015


Take the TiC calculation for example (TiC.tar.gz).  In TiC.tar.gz, there 
is the file "TiC.spaghetti_ene".  In that file, you should see the lines:

   bandindex:           5
...
0.00000   0.00000   0.00000 1.20853 -12.45555
...
   bandindex:           6
...
0.00000   0.00000   0.00000 1.20853 0.66740
...
   bandindex:           7
...
0.00000   0.00000   0.00000 1.20853 0.66740
...

where Gamma is (0, 0, 0) [ 
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=225&what=optimized 
]


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