thanks for your replay mr. conrad i use v2.4, how can i upgrade my cp2k version? and if i'm not use gamma point, what i need to get it(k-point)? best regards, Rieska -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160313/62f78b41/attachment.htm>