| 查看: 1794 | 回复: 0 | |||
[求助]
变胞计算!结构优化!出错!
|
|
我用“Quantum Espresso(QE)”作:'vc-relax'计算 ,对“一个晶胞进行”:“结构优化”,出错: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (629): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 请问是啥原因?谢谢! |
» 猜你喜欢
291求调剂
已经有7人回复
300求调剂
已经有8人回复
求调剂推荐
已经有7人回复
289 分105500药学专硕求调剂(找B区学校)
已经有4人回复
0854求调剂
已经有13人回复
初试324 中药学 一志愿天中医 求调剂
已经有3人回复
药学求调剂
已经有14人回复
327求调剂
已经有27人回复
急需调剂
已经有5人回复
271求调剂
已经有33人回复













回复此楼
10