求助：计算Ni的d带中心与O的p带中心不相符

wuyileiju

这个是文献上的LiNiO2的PDOS，我用以下方法计算的NCM811材料的方法但也试过只有LiNiO2，和811类似，DFT-D3 Correction
IVDW   =  11           (DFT-D3 method of method with no damping)

DFT+U Calculation
LDAU   = .TRUE.        (Activate DFT+U)
LDATYPE=  2            (Dudarev, only U-J matters)
LDAUL  =  -1 2 2 2 -1         (Orbitals for each species)
LDAUU  =  0 3.32 3.90 6.20 0         (U for each species)
LDAUJ  =  0 0 0 0 0        (J for each species)
LMAXMIX=  4            (Mixing cut-off, 4-d, 6-f)

Global Parameters
ISTART =  1            (Read existing wavefunction, if there)
ISPIN  =  2            (Non-Spin polarised DFT)
# ICHARG =  11         (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.       (Projection operators: automatic)
ENCUT  =  400        (Cut-off energy for plane wave basis set, in eV)
# PREC   =  Accurate   (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE  = .TRUE.        (Write WAVECAR or not)
LCHARG = .TRUE.        (Write CHGCAR or not)
ADDGRID= .TRUE.        (Increase grid, helps GGA convergence)
# LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =             (No. of electrons: charged cells, be careful)
# LPLANE = .TRUE.      (Real space distribution, supercells)
# NWRITE = 2           (Medium-level output)
# KPAR   = 2           (Divides k-grid into separate groups)
# NGXF    = 300        (FFT grid mesh density for nice charge/potential plots)
# NGYF    = 300        (FFT grid mesh density for nice charge/potential plots)
# NGZF    = 300        (FFT grid mesh density for nice charge/potential plots)

Static Calculation
ISMEAR =  0            (gaussian smearing method)
SIGMA  =  0.05         (please check the width of the smearing)
LORBIT =  11           (PAW radii for projected DOS)
NEDOS  =  2001         (DOSCAR points)
NELM   =  60           (Max electronic SCF steps)
EDIFF  =  1E-04        (SCF energy convergence, in eV)
，vaspkit计算的Ni的d带中心在-3.几eV，O的在-0.几eV，求助这是我算错了还是需要怎样进行调整。