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MMAKEE新蟲 (初入文壇)
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[求助]
第一性原理計算VASP結構優(yōu)化計算Al單質(zhì)的內(nèi)聚能,運行過程中出現(xiàn)關于能帶的警告 已有1人參與
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大家好,新手請教一個問題。 vasp中進行結構優(yōu)化,計算Al單質(zhì)內(nèi)聚能的時候,程序在運行過程中會出現(xiàn)一個warning,提示我看了下是說k點有問題。我用前面晶格常數(shù)優(yōu)化的incar文件進行模擬,但是還是會出現(xiàn)warning,請教大家應該怎么辦? 以下是warning的內(nèi)容: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'. 以下是incar的具體參數(shù)設置 SYSTEM = Al ISTART = 0 ICHARG = 2 ISPIN = 2 PREC = N ALGO=F NELM=150 EDIFF=1E-4 ENCUT = 520 IBRION=2 NSW=100 ISIF = 3 EDIFFG=-0.1 ISMEAR = 1 SIGMA = 0.2 NCORE = 1 NPAR =4 |
木蟲 (正式寫手)
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[基金申請]
剛錄用,沒有期刊號,但是在線可看的論文可以放為代表作嗎
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