[Pw_forum] (no subject)

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222