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 & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05