从我的实际操作对比结果来看，普通的自洽计算和计算费米面的过程主要区别体现在KPOITNS上。可以通过vaspkit工具生成自洽和费米面需要的KPOINTS文件。我在计算RX体系费米面时，发现要将KPOINTS的密度取到50*50*50才能达到与文献中比较接近的空穴口袋形状。

以下是我计算费米面时用的        INCAR

Global Parameters

ISTART =  1            (Read existing wavefunction, if there)

ISPIN  =  1            (Non-Spin polarised DFT)

# ICHARG =  11         (Non-self-consistent: GGA/LDA band structures)

LREAL  = .FALSE.       (Projection operators: automatic)

 ENCUT  =  600        (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  = .FALSE.        (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-08        (SCF energy convergence, in eV)

DFT+U Calculation

LDAU   = .FALSE.        (Activate DFT+U)

LDATYPE=  2            (Dudarev, only U-J matters)

LDAUL  =  2 -1         (Orbitals for each species)

LDAUU  =  2  0         (U for each species)

LDAUJ  =  0  0         (J for each species)

LMAXMIX=  4            (Mixing cut-off, 4-d, 6-f)

Spin-Orbit Coupling Calculation

LSORBIT    = .TURE.    (Activate SOC)

#GGA_COMPAT = .FALSE.   (Apply spherical cutoff on gradient field)

#VOSKOWN    =  1        (Enhances the magnetic moments and the magnetic energies)

#LMAXMIX    =  4        (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)

ISYM       =  -1       (Switch symmetry off)

# SAXIS    =  0 0 1    (Direction of the magnetic field)

# MAGMOM   =  0 0 3    (Set this parameters manually, Local magnetic moment parallel to SAXIS, 3*NIONS*1.0 for non-collinear magnetic systems)

# NBANDS   =           (Set this parameters manually, 2 * number of bands of collinear-run)

Parallelization setup

ALGO = 38

NPAR = 8

NSIM = 8