【INCAR】如下：

Global Parameters

ISTART =  0            (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  =  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  = .TURE.        (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 =  -5            (gaussian smearing method)

SIGMA  =  0.1        (please check the width of the smearing)

LORBIT =  11           (PAW radii for projected DOS)

NEDOS  =  2001         (DOSCAR points)

NELM   =  1000           (Max electronic SCF steps)

EDIFF  =  1E-07        (SCF energy convergence, in eV)

DFT+U Calculation

LDAU   = .FALSE.        (Activate DFT+U)

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

LDAUL  =  -1 3         (Orbitals for each species)

LDAUU  =  0  7         (U for each species)

LDAUJ  =  0  1         (J for each species)

LMAXMIX=  6            (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   =  24*0  1 1 1 -1 -1 -1 -1 -1 -1 1 1 1 -1 -1 -1 1 1 1 1 1 1 -1 -1 -1    (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)

Ionic relaxation

#NSW  =  100

#IBRION  =  2

#ISIF  =  3

EDIFFG  =  -1E-01

Parallelization setup

ALGO = 38

NPAR = 16

NSIM = 16 

AMIN  = 0.01                  ! use when not converge

AMIX  = 0.02                   

BMIX  = 0.0001

AMIX_MAG = 0.8

BMIX_MAG = 0.0001

#NELMDL  =  -9