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[求助]
怎样 在Castep 计算稀土元素Ce
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Castep 计算稀土元素Ce，几何优化、能量报错。应该怎么设置稀土元素Ce来优化呢？ 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 6 to 10. |
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