Originally posted by za5010 at 2008-5-2 19:42:
System = fcc Cu
ISTART = 0 ; ICHARG=2
EDIFF  = 0.1E-04   
既然是驰誉，你应该设置EDIFFG，驰誉结束的条件，自己看下说明书，设置一下EDIFFG
ISIF =  3
NSW = 200
IBRION =  1    设置成2更好
PREC   = ...