标题: 求助：进行Fe(110)晶面进行几何结构优化时成功，但是有很多报错 [打印本页] 作者Author: songzihao0307 时间: 2025-7-4 14:20 标题: 求助：进行Fe(110)晶面进行几何结构优化时成功，但是有很多报错 进行铁的晶面几何结构优化过程中，报告优化成功，但是.castep文件里面有很多如下警告。
计算时quality选择Fine，截断能350eV，CellOpt选择none，ExtraBand 20%，Smearing 0.1eV，请问该怎么调整，谢谢！
Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 16 to 30.