该用户从未签到
新手上路
- 积分
- 31
- 极客币
- 55
- 主题
- 9
- 帖子
- 26
- 注册时间
- 2018-11-5
- 在线时间
- 2 小时
- 性别
- 保密
|
发表于 2018-11-22 11:53:46
|
显示全部楼层
ISIF=3 几何优化; ISIF=-1 计算单点能。
e.g.
几何优化
SYSTEM = OP
ENCUT = 800
ISTART = 0
ICHARG = 2
ISMEAR = 1
EDIFF = 1E-5
EDIFFG = -1E-2
IBRION = 2
ISIF = 2
NSW = 60
PREC = Accurate
POTIM = 0.2
LWAVE = .FALSE.
单点能
SYSTEM = Be
ENCUT = 800
ISTART = 0
ICHARG = 2
ISMEAR = 1
EDIFF = 1E-5
EDIFFG = -1E-2
IBRION = 2
ISIF = -1
PREC = Accurate
LWAVE = .FALSE. |
|