[Pw_forum] error in optic properties

[Lorenzo Paulatto]

On 07/30/2014 11:07 AM, ashkan shekaari wrote:
> in the files scf.in and nscf.in always use     wf_collect=.true.    in
> &CONTROL section
>

Please don't: it is not necessary in this case and will slow the 
calculation down and use more memory.

And please stop giving random advice, I understand your good willingness 
but performing a DFT calculation is not like photo retouching, where you 
just tweak random parameters until it looks good.

kind regards.

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05