| 查看: 2792 | 回复: 3 | ||
yangjun102银虫 (小有名气)
|
[求助]
vc-relax优化结构时提示错误，并且出现CRASH文件
|
|
输入脚本反复检查应该没有问题，程序也能跑的起来，但过段时间就出现错误，其中CRASH文件中提示错误如下： %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from bfgs : error # 1 dE0s is positive which should never happen %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 输出文件出现错误如下： Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 347.38 0.00378681 -0.00000046 0.00174505 557.06 -0.07 256.71 -0.00000046 0.00100209 0.00000102 -0.07 147.41 0.15 0.00174505 0.00000102 0.00229552 256.71 0.15 337.68 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -812.9357163330 Ry enthalpy new = -805.3465687338 Ry CASE: enthalpy_new > enthalpy_old %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine bfgs (1): dE0s is positive which should never happen %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 请教各位高手，是什么原因造成的？？？不甚感激。 |
回复此楼» 猜你喜欢
有没有人能给点建议
已经有5人回复
-
假如你的研究生提出不合理要求
已经有12人回复
-
实验室接单子
已经有7人回复
-
全日制（定向）博士
已经有5人回复
-
萌生出自己或许不适合搞科研的想法，现在跑or等等看？
已经有4人回复
-
Materials Today Chemistry审稿周期
已经有4人回复
-
参与限项
已经有3人回复
-
对氯苯硼酸纯化
已经有3人回复
-
所感
已经有4人回复
-
要不要辞职读博？
已经有7人回复
漫天飘雪
版主 (知名作家)
认真做事，踏实做人
- 1ST强帖: 1
- 应助: 362 (硕士)
- 贵宾: 0.108
- 金币: 16795.9
- 散金: 13410
- 红花: 392
- 沙发: 2
- 帖子: 5766
- 在线: 2302.4小时
- 虫号: 914852
- 注册: 2009-11-27
- 性别: GG
- 专业: 材料物理化学
- 管辖: 第一性原理
2楼2017-10-03 22:21:46
3楼2017-10-04 02:25:02
yangjun102
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 486.5
- 散金: 24
- 帖子: 248
- 在线: 351.2小时
- 虫号: 763027
- 注册: 2009-05-04
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
4楼2017-10-04 09:25:18