| 查看: 2394 | 回复: 2 | |||
[求助]
DMOL3计算结果求助
|
|
Message: License checkout of MS_dmol successful Message: Using user-supplied basis set file: basfile_v4.4 Warning: dspp takes precedence over using symmetrized basis Warning: Existing Hessian file deleted. Warning: no SYM file, no symmetry used in vibrational analysis Warning: at least C1 SYM file should be there for optgeom Message: SCF converged Warning: Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 2 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 3 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 4 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 5 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 6 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 7 too small. Replaced by 0.000100 Message: SCF converged Warning: Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 2 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 3 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 4 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 5 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 6 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 7 too small. Replaced by 0.000100 Message: SCF converged Warning: Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 2 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 3 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 4 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 5 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 6 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 7 too small. Replaced by 0.000100 Message: SCF converged Warning: Magnitude of eigenvalue 1 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 2 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 3 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 4 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 5 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 6 too small. Replaced by 0.000100 Warning: Magnitude of eigenvalue 7 too small. Replaced by 0.000100 用dmol3计算每次都会提示这个 是什么参数设置有问题，求助，谢谢！ |
回复此楼» 猜你喜欢
面上项目申报
已经有3人回复
-
有时候真觉得大城市人没有县城人甚至个体户幸福
已经有5人回复
-
酰胺脱乙酰基
已经有9人回复
-
CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生｜MSCA经费充足、排名优
已经有5人回复
-
有70后还继续奋斗在职场上的吗？
已经有6人回复
-
博士延得我，科研能力直往上蹿
已经有7人回复
-
退学或坚持读
已经有27人回复
-
面上基金申报没有其他的参与者成吗
已经有5人回复
-
遇见不省心的家人很难过
已经有22人回复
2楼2019-03-18 11:15:52
卡开发发
专家顾问 (著名写手)
Ab Initio Amateur
-
专家经验: +224 - 1ST强帖: 2
- 应助: 47 (小学生)
- 金币: 3495.8
- 散金: 14
- 红花: 223
- 帖子: 2477
- 在线: 1254小时
- 虫号: 1369423
- 注册: 2011-08-16
- 性别: GG
- 专业: 金属材料的磨损与磨蚀
- 管辖: 第一性原理
3楼2019-04-02 03:03:08