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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.
这个是我的wannier90.win
num_bands = 64 #num_bands = NBANDS of INCAR >= num_wann
num_wann = 14 # number of wannier bands
dis_win_min = -20.00d0
dis_win_max = 30d0
dis_froz_min = -11.50d0 # energy window
dis_froz_max = 4.0d0
#dis_num_iter = 1000
num_iter = 200
num_print_cycles = 20
#spinors = .true.
# projections
begin projections
O : p
V : d
Te : p
end projections
#Bandstructure plot
#restart = plot
bands_plot = true
#fermi_energy = 7.9099
#fermi_surfacbegin kpoint_path
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.0000000000 0.0000000000 X
0.5000000000 0.0000000000 0.0000000000 X
0.5000000000 0.5000000000 0.0000000000 M
0.5000000000 0.5000000000 0.0000000000 M
0.0 0.5 0 Y
0.0 0.5 0 Y
0.0000000000 0.0000000000 0.0000000000 GAMMA
end kpoint_path
bands_num_points 101
bands_plot_format gnuplot xmgrace
然后的outcar也报错
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