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楼主想问一下，本人刚学vasp，安装了vtst但是没有编译能否用vtst的cl-neb方法计算？我用cl-neb算了以下然后nebef.pl输出，力的那一列全是0。我插入了5个节点,但是05那个文件只输出了和poscar内容一样的poscar_orig文件，别的都没有,而且能量也没有收敛。不知道我还能用vtst方法继续做吗？我目前只是粗略测试看看能垒是怎样的。以下是我的INCAR.
SYSTEM = any
ISMEAR = 0
SIGMA = 0.05
PREC = normal
ENCUT = 300
EDIFF = 1.0E-7
ISIF = 2
#ISPIN = 1
NSW = 1000
#EDIFFG = -0.025
NPAR = 12
IVDW=11
#KPAR= 3
LREAL=Auto
#KPAR = 4
ADDGRID = TRUE
#NBANDS=1680
#LSCALAPACK = .FALSE
SYMPREC = 1E-6
NELM = 500
# NEB
#NSW = 20
EDIFFG = -0.01 # max forces: 0.1eV/AA
ELMIN = 5 # at least 5 el. scf steps for each ionic step
IMAGES = 5 # 2 intermediate geometries for the NEB
SPRING = -5 # spring constant
IBRION =3
POTIM = 0
IOPT = 1
ICHAIN = 0
LCLIMB = .TRUE
"INCAR" 44L, 577C |
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发表于 Post on 2020-8-4 11:49:47