Castep计算吸附能的时候结构不收敛，调低精度后，先前的结构也需要调低精度重算吗

742117123

大佬好，我在用castep计算COF吸附金属Li的吸附能的时候，加了两个Li后结构不收敛（报错如截图），查资料说降低收敛精度可以解决问题，那降低精度后，我的COF和Li的能量是不是也要调低精度来重新算呢，谢谢大佬。
BFGS: WARNING - Repeated consecutive reset of inverse Hessian BFGS:           without satisfying convergence criteria which BFGS:           looks like BFGS has run out of search directions. BFGS: WARNING - Lets try allowing some uphill steps and see if BFGS:           we can get around this barrier. BFGS:         - It is possible that the system may now converge to BFGS:           a stationary point OTHER than the desired minimum. BFGS: Hint    - this may be an indication that either: BFGS:           a) you are using a poor guess at geom_frequency_est BFGS:           and/or geom_modulus_est, or BFGS:           b) you are using unrealistic convergence criteria. BFGS:           Suggest therefore that you consider changing them!

含光君

要，得保证所有结构在同一级别下计算

742117123

含光君 发表于 2024-8-26 12:57
要，得保证所有结构在同一级别下计算

谢谢大佬啊

742117123

742117123 发表于 2024-8-27 16:22
谢谢大佬啊

大佬，方便请问一下，那个castep优化结构的时候，显示： :BFGS: geometry optimization completed successfuly。 但是有一个警告：energies not corrected for the finite basis set 和* not corrected for finite basis set，方便请教一下是什么原因导致的吗