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【讨论】MS计算中的问题
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在计算结束后显示计算成功，但在.CASTEP文件中却出现了这样warning 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 7 to 16. 16 -2.15882569E+003 -4.86884337E+000 -7.09870705E-002 168.15 <-- SCF 请高人指点迷津！ |
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2楼2010-01-13 19:06:59
3楼2010-01-13 20:08:46