最近计算DOS遇到了问题，请高手帮忙啊。。。
计算DOS时出现了警告WARNING: stress and forces are not correct
我的INCAR如下：
SYSTEM =
PREC = Normal
ISTART=1
ICHARG=11
ENMAX = 500 ! maximum of ENMAX for B and N
ALGO = Fast ! electronic relaxation
ISMEAR = -5 ; SIGMA = 0.2 ! Gaussian smearing, -5 for tetrahedron method
IBRION=-1
ISPIN = 2 !magnetic system
LDAU = .TURE.
LDATYPE = 2
LDAUL =-1 2 -1 -1 -1
LDAUU = 0 3 0 0 0
LDAUJ = 0 1 0 0 0
LDAUPRINT = 0
LREAL = Auto ! real space projection for a large system
! remove this for an accurate calculation
LORBIT=11
EMIN=-15
EMAX=15
NEDOS=3000
不知道哪里设置的有问题，多谢！
[ Last edited by wujiandongde on 2011-4-25 at 14:45 ]
回复此楼
+1/453
