标题: 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 [打印本页] 作者Author: 742117123 时间: 2024-8-26 10:23 标题: 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 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! 作者Author: 含光君 时间: 2024-8-26 12:57
要，得保证所有结构在同一级别下计算作者Author: 742117123 时间: 2024-8-27 16:22
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