标题: 当我使用vasp+wannier90计算费米面的时候，他报错1 1 1 1 1呀 [打印本页] 作者Author: thanksqq 时间: 2024-3-30 20:48 标题: 当我使用vasp+wannier90计算费米面的时候，他报错1 1 1 1 1呀 下面是我的INCAR：
System = VTO
##### Start parameters
ISTART = 1 #0 start a new computation, no WAVECAR file -- default 1
ICHARG = 11 #initial charge densities from atoms
##### Electronic Relaxation
PREC = Accurate #cutoff + wrap around errors
ALGO = Fast #algorithm: Normal (Davidson) - Fast - Very Fast (RMM-DIIS)
NPAR = 8 # Necessary to get all information when running in parallel.
ENCUT =420 #cutoff energy for planewave basis set
LREAL = F #projection done in real space
EDIFF = 1.0E-5 #Default 1.0E-4
ISIF = 2 #Cell relax is not allowed.
LDAU= .TRUE.
LDAUTYPE= 2
LDAUL= -1 2 -1 #specifies the l-quantum number for which the on-site interaction is added(-1=no on-site terms added, 1= p, 2= d, 3= f, Default: LDAUL=2)
LDAUU= 0 4 0
LDAUJ= 0 1 0
LDAUPRINT= 2
LASPH = .TRUE. #include non-spherical contributions related to the gradient of the density in the PAW spheres
LMAXMIX = 4 #L(S)DA+U calculations require in many cases an increase ofLMAXMIXto 4 (or 6 for f-elements)
LORBIT = 11
NBANDS = 64 #number of occupied bands
ISPIN = 2 #2 allow for spin polarisation -- 1 or 2
MAGMOM =0 2 -2 0 0
LWAVE = F
LCHARG = F
LWANNIER90 =.TRUE.