為啥用VASP進(jìn)行結(jié)構(gòu)優(yōu)化后 斷層了
如圖所示,進(jìn)行vasp結(jié)優(yōu)化后,發(fā)現(xiàn)斷層了 求助廣大蟲友,這是啥原因????

87a13086767c358d03e6a8f815bda5f.png
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今日熱帖
如圖所示,進(jìn)行vasp結(jié)優(yōu)化后,發(fā)現(xiàn)斷層了 求助廣大蟲友,這是啥原因????

87a13086767c358d03e6a8f815bda5f.png
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三維,Isif=3
這是我的ICAR: SYSTEM = 1
ISTART = 0
ICHARG = 2
PREC = Normal
LREAL = Auto
IBRION = 2
NSW = 200
POTIM = 0.1
EDIFFG = -0.02
ENCUT = 400
EDIFF = 0.1E-04
LWAVE = .F.
LCHARG = .F.
ISMEAR = 1
SIGMA = 0.1
ALGO = Fast
NELM = 100
沒有發(fā)現(xiàn)Isif這個(gè)?br>,
加入呢