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刘小伟110

木虫 (小有名气)

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虫号: 2096954

[交流] vaspINCAR中的默认设置有哪些

各位我心中的神，请问vasp中INCAR设置的默认值都有哪些呢。。。。求指点。。。比如
NWRITE =    2 write-flag & timer
PREC = h       medium, high low
ISTART =    0 job : 0-new  1-cont  2-samecut
ICHARG =    11 charge: 1-file 2-atom 10-const
ISPIN  =    1 spin polarized calculation?
LNONCOLLINEAR =    F non collinear calculations
LSORBIT =    F spin-orbit coupling
INIWAV =    1 electr: 0-lowe 1-rand  2-diag
LASPH  =    F aspherical Exc in radial PAW
METAGGA=    F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT  =  450.0 eV  33.07 Ry 5.75 a.u. 6.64  6.64  6.64*2*pi/ulx,y,z
ENINI  =  450.0    initial cutoff
ENAUG  =  322.1 eV  augmentation charge cutoff
NELM = 200; NELMIN=  5; NELMDL=  0    # of ELM steps
EDIFF  = 0.1E-04 stopping-criterion for ELM
LREAL  =    T real-space projection
LCOMPAT=    F compatible to vasp.4.4
LREAL_COMPAT= F compatible to vasp.4.5.1-3
GGA_COMPAT  = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW    = -100 max onsite density
LMAXMIX    = 2 max onsite mixed and CHGCAR
VOSKOWN=    1 Vosko Wilk Nusair interpolation
ROPT = -0.00040
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW =    0 number of steps for IOM
NBLOCK =    1; KBLOCK =    1 inner block; outer block
IBRION =    -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE  =    0 steps in history (QN), initial steepest desc. (CG)
ISIF =    2 stress and relaxation
IWAVPR =    10 prediction:  0-non 1-charg 2-wave 3-comb
ISYM =    2 0-nonsym 1-usesym 2-fastsym
LCORR  =    T Harris-Foulkes like correction to forces
POTIM  = 0.50 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG  = 0.0; TEEND  = 0.0 temperature during run
SMASS  =  -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) =  0.10E-29 period in steps =****** mass=  -0.337E-27a.u.
NPACO  = 256; APACO  = 16.0  distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
  Mass of Ions in am
POMASS =  28.09
  Ionic Valenz
ZVAL = 4.00
  Atomic Wigner-Seitz radii
RWIGS  =  -1.00
NELECT =    8.0000 total number of electrons
NUPDOWN=    -1.0000 fix difference up-down
DOS related values:
EMIN =  10.00; EMAX =-10.00  energy-range for DOS
ISMEAR =    0; SIGMA  = 0.05  broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO  =    48 algorithm
LDIAG  =    T sub-space diagonalisation
IMIX =    4 mixing-type and parameters
   AMIX    = 0.40; BMIX    =  1.00
   AMIX_MAG = 1.60; BMIX_MAG =  1.00
   AMIN    = 0.10
   WC = 100.; INIMIX= 1;  MIXPRE= 1
Intra band minimization:
WEIMIN = 0.0000    energy-eigenvalue tresh-hold
EBREAK =  0.31E-06  absolut break condition
DEPER  = 0.30    relativ break condition
TIME = 0.10    timestep for ELM
  volume/ion in A,a.u.             =    20.02    135.11
  Fermi-wavevector in a.u.,eV,Ry    = 0.957052 12.462245  0.915949
Second variation
LSECVAR=    F do a second variation
Write flags
LWAVE  =    F write WAVECAR
LCHARG =    T write CHGCAR
LVTOT  =    F write LOCPOT, local potential
LELF =    F write electronic localiz. function (ELF)
LORBIT =    11 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
IDIPOL =    0 1-x, 2-y, 3-z
LDIPOL =    F correct potential

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