[Pw_forum] hybrid preprocessing

[Paolo Giannozzi]

On Sat, 2014-05-03 at 23:13 +0200, Tommaso Francese wrote:

> if i want to calculate for instance the DOS of a orthorhombic zirconia, 
> and i want to implement an hybrid functional in scf, e.g. B3LYP, do i 
> have to preprocess “something”, as in EXX_example

I don't remember anything "preprocessed" in the EXX example

> , or just i force the scf with the hybrid functional and then i directly 
> run the dos.x code? 

non-scf calculations are not currently implemented with EXX, so I think
the only way to produce a DOS is to run a scf calculation with enough
empty states and a dense enough grid. This is unfortunately rather
expensive in terms of CPU and RAM

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