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[综合讨论] 那位高手可帮忙这是什么原因造成的?

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 10 to 24.
意思是说你在计算过程中所设置的空健数不够,可能会造成收敛速度慢或计算失败,建议你设置空健数为10-24个。
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  • fatcharm

是不是你k点和自旋选项设置的问题
谢谢各位指点
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