[½»Á÷] ¶Ô¿¼ÂÇ·¶µÂ»ªÁ¦µÄ£Î£Å£Â£¬Æä£É£Î£Ã£Á£ÒÔõôÉèÖã¿ ÒÑÓÐ3È˲ÎÓë

ÈçÌ⣬×î½üÏëËãһϿ¼ÂÇ·¶µÂ»ªÁ¦µÄ£Î£Å£Â¡£µ«ÊǣɣΣãÁ£ÒµÄÉèÖò»ÊǺܶ®¡£ÎÒÄ¿Ç°µÄ£É£Î£Ã£Á£ÒÉèÖÃÈçÏ£¬¶ÔÓ¦ÓÚ£ï£ð£ô£Â£¸£¸£º ###################### #  Start parameters  # ###################### ISTART = 0 INIWAV = 1 ICHARG = 2 NWRITE = 2 LCHARG = T       ! write out "CHGCAR" file? GGA = BO PARAM1 = 0.1833333333 PARAM2 = 0.2200000000 PREC = Normal ISPIN = 1 # NUPDOWN = 14 # MAGMOM =  0 0 5 -5 4*0 5 -5 4*0 20*0 1 -1 # AMIX = 0.1 # BMIX = 0.01 # RWIGS = 1.058 0.82 # LPARD =  T # IBAND  =  19 20 21 22 # LSEPB  =  T # LSEPK  =  F ############################# # +U ############################ # LDAU = .TURE. # LDAUTYPE = 2 # LDAUL = 3 -1 -1 # LDAUU = 3.52 0.0 0.0 # LDAUJ = 0.0 0.0 0.0 # LDAUPRINT = 2 # LMAXMIX = 6 ############################# #  Electronic relaxation 1  # ############################# ENCUT = 400 NELM = 100 NELMIN = 2 NELMDL = -1 EDIFF = 1E-05 EDIFFG = -5E-02 # MAXMIX = 40 ###################### #  Ionic relaxation  # ###################### NSW = 60 IBRION = 3 #1 # Determines how the ions are updated and moved during ionic relaxation and MD (Sec. 7.18) #   allowed values: #    -1 => No update (ionic positions are fixed) #     0 => Standard ab initio Molecular Dynamics (MD) (see also POTIM and SMASS) #     1 => RMM-DIIS. It's a Quasi-Newton method (see also NELMIN, POTIM and NFREE) #     2 => Conjugate Gradient algorithm (CG) #     3 => MD quench (good when the initial guess is very bad) (see also SMASS) #   default value: If NSW equal zero or one = -1 else = 0 # ------------------------------------------------------------------------------- POTIM = 0 #0.2 0.4 # SMASS = 0.5 # NFREE =8 ISIF = 0 ISYM = 0 # LCORR = T ISMEAR = 0 # Determines how the partial occupancies are set for each wavefunction (Sec. 7.34) #   allowed values: #     -5 => Tetrahedron method with Blochl corrections #     -4 => Tetrahedron method without Blochl corrections #     -3 => Make a look over the different smearing-parameters supplied in INCAR #           There should be a tag SMEARINGS = ismear1 sigma1 ismear2 sigma2 ... #     -2 => Partial occupancies are read from INCAR and kepted fix through the run #           There should be a tag "FERWE = f1 f2 f3 ... #           of FERDO = f1 f2 f3 ... for spin-polarized calculations #     -1 => Fermi-smearing #      0 => Gaussian smearing #      1 to N => Method of Methfessel-Paxton order N (partial occupancies can be negative) #   default value: ISMEAR = 1 # ------------------------------------------------------------------------------- ##DOS option #LORBIT = 10 #LAECHG=.TRUE. SIGMA = 0.1 LREAL = AUTO IALGO = 38 #neb IMAGES = 8 SPRING = -5 # LTANGENT = TRUE EFIRST  = -625.33710427 ELAST = -625.26086397 LCLIMB = TRUE IOPT = 3 MAXMOVE = 0.1 ################################# ##     VDW-DF CORRECTION     # ################################# LUSE_VDW = .TRUE. AGGAC = 0.0000 ################ NPAR=3 ¼ÆËãµÄʱºò°Ñ£ë£å£ò£î£å£ì·ÅÈë¼ÆËãÎļþ¼ÐÖС£ µ«ÊÇÄ¿Ç°µÄ½á¹ûÊÇËãµ½£±£°£°¸öÀë×Ó²½¾ÍÍ£Ö¹ÁË£¬¼ÙËÀ״̬¡£Çó´óÉñ½â¾È£¬¿´¿´ÄÄÀï³ö´íÁË£¿

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