| 查看: 1651 | 回复: 1 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 Dong1183 的 7 个金币 ，回帖就立即获得 1 个金币，每人有 1 次机会 | |||
[交流]
CASTEP和DMol3板块吸附构型结构优化问题
|
|||
|
请教大佬们关于CASTEP和DMol3结构优化吸附构型的问题 1.DMol3在优化吸附初始构型时没有报错error，只有warning：energy went up too far during optimination； dismissing last step and starting in new search direction。前面吸附剂的构型可以成功优化，但是在优化加入吸附质金属离子的构型时出现了问题，每次都是马上要收敛了，结果报失败，也不说具体原因， 2.后来我改用CASTEP优化初始吸附构型，同样出现了问题 *Warning* max. SCF cycles performed but system has not reached the groundstate. WARNING: Your unit cell might be too small to get accurate results for van der Waals Dispersion corrected current total energy* = - 19022.80632767 eV * not corrected for finite basis set Warning: electronic minimisation did not converge when finding ground state. Overall parallel efficiency rating: Satisf actory (66%) Data was distributed by:- G-vector (10-way): efficiency rating: Satisf actory (67%) k- point (2- way); efficiency rating: Excellent (99%) Error check_ elec_ ground_ state : electronic. _minimisation of initial cell failed. Current trace stack: check_ elec_ ground_ state |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
-
同一个分子，一条来自文献，一条来自AI——不告诉你答案，你会选哪条？
已经有9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4人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4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8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4人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有4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T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有4人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有6人回复
2楼2022-06-02 22:21:26
