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vaspINCAR中的默认设置有哪些
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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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2楼2014-12-14 16:55:16
