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标题: 求助：计算Ni的d带中心与O的p带中心不相符 [打印本页]

作者
Author: wuyileiju 时间: 2025-12-15 09:49
标题: 求助：计算Ni的d带中心与O的p带中心不相符
(, 下载次数 Times of downloads: 0) 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。

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