On Friday, 5 May 2017 10:30:41 CEST ashkan shekaari wrote: > Change mixing beta to 0.7 > increase ecutwfc > Use rrkjus pseudopotential
Dear Ashkan, I'm a bit surprised, in which way do you think that changing the mixing beta or changing pseudopotential could help the convergence of the BFGS relaxation algorithm? kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
