Dear All, I have improved the cutoff energy (30 Ry) and used C.pbe-rrkjus.UPF. All calculations of graphite and graphene were successful for damp and bfgs dynamics. Thank you very much for your kind help!
-- Best wishes, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/8806d73b/attachment.htm
