[Pw_forum] Constrained occupation

[Paolo Giannozzi]

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