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
