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[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

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