VASP-INCAR参数设置
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V A S P-I N C A R参数设置-CAL-FENGHAI-(2020YEAR-YICAI)_JINGBIAN
1. 结构优化 (Opt)
SYSTEM = opt
ISTART = 0
INIWAV = 1
ICHARG = 2
ISPIN = 2
LREAL = Auto
ENCUT = 400
PREC = high
NSW= 600
NELM = 60
IBRION = 2
ISIF = 2
POTIM = 0.1
ALGO= Fast
LVDW = .TRUE.
EDIFF = 1E-5
EDIFFG = 1E-4 or -0.05 # 体系需计算TS时，全部结构优化EDIFFG均设置为-0.05
ISMEAR = 0
SIGMA = 0.2
LCHARG = .FALSE.
LWAVE = .FALSE.
2. 过渡态搜索 (TS): 计算时先进行低精度计算，再进行高精度计算
SYSTEM= TS
ISTART = 0
INIWAV = 1
ICHARG = 2
ISPIN = 2
LREAL = Auto
ENCUT = 400
PREC = high
NSW = 600
NELMIN = 6
IBRION = 3 or 1 # 过渡态计算低精度为3，高精度为1
ISIF = 2
POTIM = 0.01
ALGO = Fast
LVDW = .TRUE.
EDIFF = 1E-5
EDIFFG = -1 or -0.05 # 过渡态计算低精度为-1，高精度为-0.05 ISMEAR = 0
SIGMA = 0.05
LCHARG= .FALSE.
LWAVE= .FALSE.
IMAGES=8 # TS专属设置
SPRING=-5 # TS专属设置
LCLIMB=.TRUE. # TS专属设置
3. 频率计算 (freq):
SYSTEM = freq
ISTART = 0
ICHARG = 2
ISPIN = 2
LREAL = Auto
ENCUT = 400
PREC = high
NSW= 600
NELM = 60
IBRION=5 # freq专属设置ISIF = 2
POTIM = 0.01
ALGO= Fast
LVDW = .TRUE.
NFREE=2 # freq专属设置
EDIFF = 1E-5
EDIFFG = 1E-4
ISMEAR = 0
SIGMA = 0.2
LCHARG= .FALSE.
LWAVE= .FALSE.