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CASTEP和DMol3板块吸附构型结构优化问题
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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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2楼2022-06-02 22:21:26