作者SangiC (香吉士哥哥)
看板Chemistry
标题[问题]第一原理计算,QE报错
时间Mon Jul 7 01:41:36 2014
各位前辈好，小弟最近刚从VASP转换到QE上面做运算，
题目是和奈米碳管相关的研究，
於是就在QE上试着做(5,5)碳管的晶胞优化，
一开始报错了cell_factor太小，於是我调大到5，
之後跑了一阵子又出现g-vector missing的错误，
不知道有没有也遇过同样情况呢？
以下截录错误讯息
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (2):
g-vectors missing !
Error in routine ggen (2):
g-vectors missing !
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