5楼: Originally posted by dingfengbo at 2010-10-13 08:31:05
忘了说了！我的INCAR文件如下：
general:
System=CCuGaS
NWRITE=2
ISTART=1
ICHARGE=11
ISPIN=1
PREC=accurate

NELM=90; NELMIN=5; NELMDL=10
EDIFF=0.1E-4
LREAL=.FALSE.

EDIFFG=0.1E-3
NSW=0
IB ...