---------------------

INCAR

---------------------

SYSTEM = [****]

Startparameter for this Run:

NWRITE =     2

LPETIM=F    ! write-flag & timer

#  LWAVE  = .TRUE.                ! write wavefunctions to file

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

ISPIN  =      2                ! spin polarized calculation?

MAGMOM =  10 0 0 10 0 0 6*0            ! magnetic moment of atoms

LMAXMIX = 6

LDAU =.TRUE.                   ! LDA+U calculation?

LDAUTYPE = 2

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

LDAUU = 7.00 7.00 0 0       ! in eV

LDAUJ = 0.00 0.00 0 0       ! final U = U - J

LDAUPRINT = 2

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

LSORBIT = .TRUE.                ! SOC 

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-02               ! stopping-criterion for relaxation

# HFCALC = .TRUE.

# ISYM = 0

Parallelization setup: (for usual Linux cluster)

ALGO  =  38                    ! 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

------------------------------------------------------------

日志文件内容节选：

DAV: 272    -0.301928082604E+02   -0.23512E+00   -0.75176E+01 53376   0.176E+01    0.263E+00

DAV: 273    -0.299577342788E+02    0.23507E+00   -0.70438E+01 53376   0.158E+01    0.283E+00

DAV: 274    -0.301927188016E+02   -0.23498E+00   -0.75175E+01 53376   0.176E+01    0.263E+00

DAV: 275    -0.299577798015E+02    0.23494E+00   -0.70439E+01 53376   0.158E+01    0.283E+00

DAV: 276    -0.301927175971E+02   -0.23494E+00   -0.75175E+01 53376   0.176E+01    0.263E+00

DAV: 277    -0.405999059865E+05   -0.40570E+05   -0.40560E+05 53504   0.158E+01    0.194E+01

 WARNING: Sub-Space-Matrix is not hermitian in DAV            1

 -0.122657909572122     

 WARNING: Sub-Space-Matrix is not hermitian in DAV            2

  9.921596492051998E-003

 WARNING: Sub-Space-Matrix is not hermitian in DAV            3

  7.076693034988098E-003

 WARNING: Sub-Space-Matrix is not hermitian in DAV            4

 -3.971495543553699E-002

 WARNING: Sub-Space-Matrix is not hermitian in DAV            5

 -1.986164248397918E-003

 WARNING: Sub-Space-Matrix is not hermitian in DAV            6

 -2.094784901027160E-002

 WARNING: Sub-Space-Matrix is not hermitian in DAV            7

  9.867727879602134E-003

 WARNING: Sub-Space-Matrix is not hermitian in DAV            8