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[VASP] 当我使用vasp+wannier90计算费米面的时候,他报错1 1 1 1 1呀

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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

202403302048366748..png (34 KB, 下载次数 Times of downloads: 3)

202403302048366748..png

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