这个错已经和前一个不一样了嘛。
你能不能先算一个简单的体系，看你的格式对不对。
现在是打开文件出错了。

helpme 发表于 2014-11-5 16:15
ecutwfc=40,ecutrho=400,还有k，都改小一点看能不能算。

k改成1 截断能25  200 ， 结果又报错：
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from diropn : error #        10
     error opening cds.wfc
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

ecutwfc=40,ecutrho=400,还有k，都改小一点看能不能算。