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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121205/3d9e8354/attachment.html
