标题: 求助，关于INCAR中添加泛函HSE06计算 [打印本页] 作者Author: chenhong 时间: 2019-5-28 16:29 标题: 求助，关于INCAR中添加泛函HSE06计算 请问下，如果INCAR中添加HSE06泛函，该怎莫编写INCAR啊，谢谢各位老师！作者Author: hakuna 时间: 2019-5-28 21:20
VASP网上例子有，可以参考：
## Plot the spin-polarized DOS of fcc Ni
## at HSE and PBE0 level, and compare with
## standard PBE.
## Better preconverge with PBE first!
SYSTEM = fcc Ni
ISMEAR = -5
LORBIT = 11
ISPIN = 2
MAGMOM = 1
## Selects the HSE06 hybrid function
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
## Selects the PBE0 hybrid function
#LHFCALC = .TRUE. ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.