| 查看: 2545 | 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
越来越担心硕士毕业后没有竞争力了
已经有12人回复
-
闲聊
已经有6人回复
-
申博求助
已经有4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: 3587.8
- 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