On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote: > Dear kanak > Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.
Dear Ashkan, this is not the first time that I see you giving this advice. Do you have any specific reason for choosing a factor 5? Kanak only has norm-conserving pseudos, which normally do not require any more than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would require an interpolation at every scf step, which takes cpu time and memory. > Set mixing mode local TF because of inhomogenity. > Set conv thr of order 10^-9set dt= 20 dt is not used by BFGS 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
