前后的K点不一样，CHGCAR可能读取出问题了吧？VASP上面也已经报了一次warning了。

UW_0728. 发表于 2026-6-2 15:41
一定是INCAR里面ENCUT、PREC等关键词有的跟scf步骤的不一样

POTCAR最好也检查一下

你好呀，非常感谢您的回复
但是我INCAR，和其他文件都是直接复制过来的，就改了INCAR
SYSTEM = g-C3N4-DOS
ISTART = 1
ICHARG = 11
ISPIN = 1
PREC = NOrmal
ALGO = NOrmal

ENCUT = 500
EDIFF = 1E-6
NELM = 200
NELMIN = 6
ISMEAR = 0
SIGMA = 0.05

IBRION = -1
NSW = 0
POTIM = 0.5
ISIF = 2
EDIFFG = -0.01

IVDW = 11

LCHARG = .TRUE.
LWAVE = .TRUE.

LORBIT = 11
NEDOS = 2001
EMIN = -10
EMAX = 10

SYSTEM = g-C3N4-SCf
ISTART = 0
ICHARG = 2
ISPIN = 1
PREC = NOrmal
ALGO = NOrmal

ENCUT = 500
EDIFF = 1E-6
NELM = 200
NELMIN = 6
ISMEAR = 0
SIGMA = 0.05

IBRION = -1
NSW = 0
POTIM = 0.5
ISIF = 2
EDIFFG = -0.01

IVDW = 11

LCHARG = .TRUE.
LWAVE = .TRUE.

一定是INCAR里面ENCUT、PREC等关键词有的跟scf步骤的不一样

POTCAR最好也检查一下