[交流] vasp运算出现以下问题 已有6人参与

7楼: Originally posted by tt-0-8 at 2011-09-18 17:30:45:
INCAR如下：
System =  Ni fcc -100 surface
ENCUT  = 270
ISTART = 0; ICHARG = 2;
GGA=91;
ISMEAR = 2; SIGMA = 0.2
ISPIN = 2
MAGMOM = 5*1
IBRION = 1
NSW = 100
POTIM = 0.2
#LVTOT=.TRUE. ...

2楼: Originally posted by xh512 at 2011-09-17 12:42:32:
不影响结果。
原因，就在提示中。