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RSH1996新虫 (正式写手)
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[求助]
vasp计算能带报错 已有1人参与
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Your highest band is occupied at some k-points! Unless you are performing a calculation for an insulator or semiconductor, without unoccupied bands, you have included TOO FEW BANDS!! Please increase the parameter NBANDS in file INCAR to ensure that the highest band is unoccupied at all k-points. It is always recommended to include a few unoccupied bands to accelerate the convergence of molecular-dynamics runs (even for insulators or semiconductors), since the presence of unoccupied bands improves wavefunction prediction and helps to suppress 'band-crossings'. 输出文件报错，按照提示增大了NBANDS，但是计算着还是会报错。求解决方法。 发自小木虫IOS客户端 |
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2楼2023-04-10 22:46:09
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