vasp新手 用VASP 优化结构后CONTCAR中没有数据是为什么呢?求各位大神指点
我的INCAR指点如下
ISTART = 0 ! job : 0-new 1-cont 2-samecut
NWRITE = 2
PREC = Accurate
ENCUT = 400
GGA = PE
NSW = 500
ISIF = 2 ! stress and relaxation
ISYM = 2 ! symmetry
NBLOCK = 1; KBLOCK = 1 ! inner block; outer block
IBRION = 2 ! 0-MD 1-quasi-New 2-CG
NELM = 80
EDIFF = 1E-04 ! stopping-criterion for ELM
EDIFFG = -0.01
ALGO = Normal
LDIAG = .TRUE.
LREAL = Auto
ISMEAR = 0
ICHARG = 2
LPLANE = .TRUE.
NPAR = 4
LSCALU = .FALSE.
NSIM = 4
LCHARG = F
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