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
