INCAR:

SYSTEM = [******]

Startparameter for this Run:

  NWRITE =     2

  LPETIM=F    ! write-flag & timer

   ISTART =      0                ! job   : 0-new  1-cont  2-samecut

#  ISPIN  =      2                ! spin polarized calculation?

#  MAGMOM =  0.6, 0.6             ! magnetic moment of atoms

   LMAXMIX = 6

#  LDAU =.TRUE.                   ! LDA+U calculation?

#  LDAUTYPE = 2

#  LDAUL = 3 -1                ! -1:no 0:s 1:p 2:d

#  LDAUU = 7.00 0.00        ! in eV

#  LDAUJ = 0.00 0.00        ! final U = U - J

#  LDAUPRINT = 2

#  ICHARG =11                     ! read and fix charge density? use for band and dos calculation

  LSORBIT = .TRUE.                ! SOC 

#  LWAVE  = .TRUE.                ! write wavefunctions to file

    LORBIT=11                       ! for band structure, set to 12

# RWIGS= 2.0 1.4 1.0 !use when LORBIT < 10

  EDIFF  =   1.0E-07             ! stopping-criterion for ELM (stop when dE < EDIFF)

Ionic Relaxation

   NSW    = 300                     ! number of steps for IOM, 0 for none

 IBRION =  2                ! ionic relax: 0-MD 1-quasi-New 2-CG

 ISIF   =  2                ! stress and relaxation (2 for ions, 3 for ions and cell)

 EDIFFG = -1.0E-01               ! stopping-criterion for relaxation

# HFCALC = .TRUE.

#  ISYM = 0

Parallelization setup: (for usual Linux cluster)

  ALGO  =  F.                    ! see vaspmanual for detail 

  LPLANE =  .TRUE.

  NPAR   = 8                      ! number of bands in parallel treatment

#  LSCALU =  .TURE.

  NSIM   =  8

  ENCUT = 600                     ! plane-wave cutoff energy (in eV)

  ISMEAR = -5;   

    SIGMA =  0.1     ! broadening in eV -5-tetra -1-fermi 0-gaus

#   POTIM = 0.2 

  NEDOS  = 2000

  EMIN   = -15;   EMAX  = 15      DOS plot range

  AMIN  = 0.01                  ! use when not converge

  AMIX  = 0.2                   

  BMIX  = 0.0001

  AMIX_MAG = 0.8

  BMIX_MAG = 0.0001

NELM = 3000

log文件中的报错信息：

 WARNING: PSMAXN for non-local potential too small

 LDA part: xc-table for Pade appr. of Perdew

{    0,    0}:  On entry to  PZSTEIN parameter number    4 had an illegal value