标题: 优化构建的金属团簇时CASTEP报错，求解决 [打印本页] 作者Author: 从头开始搞计算 时间: 前天 17:17 标题: 优化构建的金属团簇时CASTEP报错，求解决 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 30 to 37.