880
I would really appreciate if someone could direct me as to what might be going
wrong!
Thanks in advance,
Kopinjol Baishya
Graduate Student,
Materials Modeling Group,
UIC
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On 24 March 2013 00:29, Kopinjol Baishya wrote:
> 16 nbnd = 200,
> 29 OCCUPATIONS
> 30 2 2 2 2 2 0 0 0 0 0 0 0 0 0
Dear Kopinjol,
if you ask for 200 bands you must specify 200 occupations. Anyway, as
the calculation is nscf, the occupation does not really matter: just
set it to fixed.
