| 查看: 1528 | 回复: 4 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
pingping6396木虫 (正式写手)
|
[交流]
【求助】castep收敛问题
|
||
|
在计算过程中出现下列警告,我该怎么办啊? 1BFGS: Warning - trial step suggests complex energy landscape in which simple line minimization will fail. - This is usually an indication that the forces/streses are not accurate enough. Consider increasing the cutoff energy and/or the electronic convergence tolerance. - Proceeding with a bisection search to find root instead. 2BFGS: Warning - looks like bisection search has failed? BFGS: - reverting to earlier configuration and reseting inverse Hessian 3BFGS: Warning - Repeated consecutive reset of inverse Hessian BFGS: without satisfying convergence criteria which BFGS: looks like BFGS has run out of search directions. BFGS: Warning - Lets try allowing some uphill steps and see if BFGS: we can get around this barrier. BFGS: Warning - It is possible that the system may now converge to BFGS: a stationary point OTHER than the desired minimum. BFGS: Hint - this may be an indication that either: BFGS: a) you are using a poor guess at geom_frequency_est BFGS: and/or geom_modulus_est, or BFGS: b) you are using unrealistic convergence criteria. BFGS: Suggest therefore that you consider changing them! [ Last edited by pingping6396 on 2009-10-25 at 08:57 ] |
回复此楼» 猜你喜欢
一志愿华东师范生物学326分，求调剂
已经有5人回复
-
一志愿西北工业大学289 085602
已经有7人回复
-
还有化工二轮调剂的学校吗
已经有40人回复
-
080100力学316求调剂
已经有5人回复
-
一志愿矿大，材料工程专硕314分，0856可调都可以
已经有13人回复
-
考研调剂
已经有20人回复
-
材料与化工300求调剂
已经有26人回复
-
考研二轮调剂
已经有6人回复
-
材料复试求调剂
已经有17人回复
-
085601初试330分找调剂
已经有9人回复
yulifto
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 贵宾: 0.661
- 金币: 1803.6
- 红花: 1
- 帖子: 585
- 在线: 4.5小时
- 虫号: 688307
- 注册: 2009-01-05
- 性别: GG
- 专业: 材料计算
3楼2009-10-25 09:06:50
shengxiaohong
至尊木虫 (知名作家)
实验员
- 应助: 26 (小学生)
- 金币: 13438.8
- 红花: 38
- 帖子: 5553
- 在线: 517.9小时
- 虫号: 33735
- 注册: 2004-01-03
- 性别: GG
- 专业: 配位化学
2楼2009-10-25 09:04:34
pingping6396
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 6163.4
- 帖子: 735
- 在线: 266.8小时
- 虫号: 766381
- 注册: 2009-05-09
- 专业: 金属结构材料
4楼2009-10-25 09:53:33
shenxianshifu
至尊木虫 (知名作家)
宗师
- 应助: 1 (幼儿园)
- 金币: 11957.3
- 散金: 2161
- 红花: 4
- 帖子: 5333
- 在线: 215.4小时
- 虫号: 320677
- 注册: 2007-03-10
- 性别: GG
- 专业: 半导体材料
5楼2009-10-25 16:39:58
100