[Pw_forum] problem with scf and nscf calculation!!

[Paolo Giannozzi]

On Mar 13, 2007, at 14:57 , Federico Iori wrote:

> so what should I use for a band structure calculation nscf or bands?
> because in a previous mail
> "what's wrong with nscf when doing bands" - 13 dec 2006 degironcoli
> suggests to use bands instead nscf....

if all you need is the band structure at selected k-points, use 'bands'
if you need the calculation of the electronic states and of their
occupations, for further processing, use 'nscf'

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy