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maoshanjun新虫 (正式写手)
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对考虑范德华力的ＮＥＢ，其ＩＮＣＡＲ怎么设置？ 已有3人参与
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如题，最近想算一下考虑范德华力的ＮＥＢ。但是ＩＮＣＡＲ的设置不是很懂。我目前的ＩＮＣＡＲ设置如下，对应于ｏｐｔＢ８８： ###################### # 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 计算的时候把ｋｅｒｎｅｌ放入计算文件夹中。 但是目前的结果是算到１００个离子步就停止了，假死状态。求大神解救，看看哪里出错了？  |
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