[Pw_forum] (no subject)

[marziyeh khodadad]

Dear Paolo,

Thank you for your help.


On Wed, Dec 5, 2012 at 11:35 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Dec 5, 2012, at 19:01 , marziyeh khodadad wrote:
>
> > i want to know for DOS calculation for semi-conductors it is
> > correct to perform the calculations of scf and nscf with different
> > occupations or not?
>
> occupations are used in the self-consistent calculation. In the non-
> scf calculation,
> occupations are computed bt not used. The DOS calculations uses, as a
> rule,
> occupations calculated (but not used) in the non-scf calculation
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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