| 查看: 1448 | 回复: 5 | ||
| 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 | ||
[求助]
结构优化出错求助！ 已有2人参与
|
||
|
我在对一个晶格进行”结构优化“时，出现这样的错误，请问是啥原因？谢谢！： WARNING: integrated charge= 6.92337595, expected= 16.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有4人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有4人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有5人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 在天河超算上提交任务出错求助！
已经有7人回复
- pwscf结构优化报错问题求助
已经有0人回复
- 求助帮忙优化配位物结构，方便计算，谢谢谢！！！！
已经有1人回复
- CASTEP计算总出错，求助
已经有7人回复
- 新手求助，输入文件出错，麻烦看下
已经有10人回复
- MS掺杂计算出错，在线求助!!!
已经有4人回复
- 【求助】VASP出错：kinetic energy error for atom
已经有7人回复
- 求助CASTEP计算ternary半导体出错的原因
已经有9人回复
- 求助！没有CHGCAR和WAVECAR生成！以前都有的，到底出了什么毛病~
已经有17人回复
- 最优化计算求助！（1stopt或者Matlab）
已经有16人回复
- 求助啊！！L-J势能如何设置？老是算不对！
已经有1人回复
- 固定原子坐标优化出错，方法试尽，继续求助高手
已经有0人回复
- 结构优化的错误
已经有5人回复
- 优化结构出错，没提示在哪错的，求助！
已经有6人回复
- 【求助】关于势能面扫描，老是出错！！！
已经有2人回复
- 【求助】利用MS中的discover模块进行minimize,出错！求解！
已经有4人回复
- 【求助】我的Castep结构优化新问题（虫友们帮帮忙）（我真的需要你的帮助）
已经有3人回复
- 【求助】用castep优化并计算氧气分子的能量出错
已经有10人回复
- 【求助】结构优化进行不下去是为什么？
已经有2人回复
- 【求助】激发态优化出错！
已经有4人回复
- 【求助】关于金属卟啉的结构优化
已经有7人回复
- 【求助】急！溶剂化老出错，有关SCRF=read
已经有10人回复
- 求助！！Gaussian优化HF结构
已经有3人回复
4楼2016-01-18 17:48:45
张玲海
木虫 (正式写手)
- 应助: 3 (幼儿园)
- 金币: 2947.1
- 散金: 766
- 红花: 3
- 帖子: 399
- 在线: 1577.7小时
- 虫号: 1419918
- 注册: 2011-09-27
- 性别: GG
- 专业: 理论和计算化学
2楼2016-01-05 16:49:15
张玲海
木虫 (正式写手)
- 应助: 3 (幼儿园)
- 金币: 2947.1
- 散金: 766
- 红花: 3
- 帖子: 399
- 在线: 1577.7小时
- 虫号: 1419918
- 注册: 2011-09-27
- 性别: GG
- 专业: 理论和计算化学
3楼2016-01-05 16:49:48
5楼2016-01-18 23:26:37
