On Nov 6, 2010, at 21:40 , Jie Jiang wrote: > One thing I would like to emphasis is that I want to constrain > electron > occupations of Kohn-Sham orbitals instead of atomic-like levels. The > method is usually called Delta-scf DFT
you can do this if you use the Gamma-point (k=0) only, not in general P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
