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Qianwenxin02新蟲(chóng) (初入文壇)
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[求助]
VASP
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C-C偶聯(lián)的中間體優(yōu)化不出來(lái)，斷鍵了，該怎末解決呢，下面是incar文件包 SYSTEM = H2 # Startparameter for this run: PREC = Accurate ISPIN = 2 #MAGMOM = 2.0 2.0 2.0 2.0 4*0.0 ENCUT = 400 # Electronic Relaxation EDIFF = 1E-04 # 7.14 # stopping-criterion for ELM # LREAL = Auto # 7.34 # real-space projection : .FALSE. for systems < 20 atoms IALGO = 48 # 7.38 # algorithm : use 48 for large systems, 8 otherwise ISTART = 0 ICHARG = 2 #NELMIN = 5 # 7.13 # require at least 5 electronic iterations per ionic step LREAL = .FALSE. #RWIGS = 1.746 1.323 0.900 #NPAR=1 # Ionic relaxation EDIFFG = -1E-02 # 7.16 # convergence criterion for ions; positive = max energy change NSW = 500 # 7.17 # number of steps for IOM IBRION = 2 # 7.19 # ionic relax: 0-MD 1-quasi-New 2-CG ISIF = 2 # 7.21 # stress and relaxation: 2=const.Cell;3=Vol&Cell-relax;4=const.Vol&Cell.adjust ISMEAR = 1 SIGMA = 0.2 #LSDA_U #LDAU = .TRUE. #LDAUTYPE = 2 #LDAUL = -1 2 #LDAUU = 0.0 2.5 #LDAUJ = 0.0 0.5 #LDAUPRINT = 2 #HSE06 #LHFCALC = .TRUE. #HFSCREEN = 0.207 #ALGO = Dumped #TIME = 0.2 #PRECFOCK= N #AEXX = 0.25 #NELM = 250 #ENCUTFOCK = 0 #NKRED = 2 #f-electron #LMAXMIX = 4 #DOS #NEDOS = 3000 #EMIN = -30.0 #EMAX = 30.0 #NBANDS = 150 #NSIM = 4 #NPAR = 2 #LPLAN = .TRUE. #LSCALU = .FALSE. NWRITE = 0 LORBIT = 11 LWAVE = .FALSE. LCHARG = .FALSE. NPAR=4 |
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