求助CASTEP几何优化Fe2O3吸附在CeO2表面报错

Yyyw · 发表于 Post on 2024-7-4 16:56:58

这是输出的.castep文件的最后几行，是啥错误呀，算的是FE2O3吸附再CeO2表面，CeO2表面已经优化完了，搭载了FE2O3再优化就计算失败了。
Error in calculate_finite_basis:
   previous calculation had total energy = -18560.48512857    eV
   and this calculation has total energy = -18560.34784536    eV
   => something has gone seriously wrong with minimiser

Checkpoint file cannot be written.
Error in calculate_finite_basis: total energies are not variational - aborting
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state

天天洗澡脑子好 · 发表于 Post on 2024-8-25 13:37:04

请问你这个问题解决了吗

ayayayAYAYA · 发表于 Post on 2025-4-28 14:59:21

我也是这个问题

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[CASTEP/Dmol3/MS] 求助CASTEP几何优化Fe2O3吸附在CeO2表面报错

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