[Wien] error in lapw1 at cycle4

samaneh javan samjavan at gmail.com
Mon Jun 23 10:43:12 CEST 2008


Dear Users,
  I read userguide and plot my band structure according to that.
The process is
after a successful scf
  making case.klist_band
   x lapw1 -band
   x lapw2 -qtl -band
   editing case.insp
   x spaghetti
   plot ...

my questions:

1- I saw case.energy but I want to know from which file I can calculate band
gap and band width exactly  and how.

2. Is there any difference between  bandstructure of one case with the same
case.klist_band but different case.klist ?

Thanks in advance
Samaneh Javan
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