问一下关于结构优化与静态能量的INCAR中参数设置有何不同，要注意些什么？（最好能给出两个INCAR的例子）这两者之间的区别与联系是什么？
感谢各位大侠的指点！！！

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.

不错，顶一个！