| 查看: 1793 | 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！ |
回复此楼» 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
