标题: 求助CASTEP几何优化Fe2O3吸附在CeO2表面报错 [打印本页] 作者Author: Yyyw 时间: 2024-7-4 16:56 标题: 求助CASTEP几何优化Fe2O3吸附在CeO2表面报错 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