On 07/30/2014 11:02 AM, ashkan shekaari wrote: > dear fataneh > > you are out of RAM . > > for this reason : > > 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 Ry > > 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 Ry > I'm curious where did you get these numbers from?
Using less than 4 times the cutoff of kinetic energy for charge density is not something that should be done without careful testing. 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
