I calculated undoped ZnOnws successfully, but it can not work in single copper doped Zn48O48nws with the same structure. I'm confused. It just jump between E-1 and E-2. paw_pbe and KPOINTS 1*1*9, follow the INCAR:
SYSTEM = Cu-doped ZnO
ISTART = 0
ICHARG = 2
ENCUT = 500
NELMIN = 8
NELMDL = -8
NSW = 300
IBRION = 1
NFREE = 10
ISIF = 2
#ENAUG = 1
ADDGRID = .TRUE.
EDIFFG = -0.01
AMIX = 0.2
BMIX = 0.0001
MAXMIX = 80
NSIM =4
ISMEAR = 0
SIGMA = 0.05
GGA = PE
#VOSKOWN = 1
LREAL = .TRUE.
ALGO = Normal
NWRITE = 1
LWAVE = .FALSE.
what's wrong with my INCAR? Or something I forget. my first time calculate things with 3d transition metal. thanks!!!
merry Christmas
