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阿勇铜虫 (小有名气)
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[交流]
【求助】怎么在VASP中设置NEB方法的参数
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| 想做一个表面扩散的势垒，想用NEB方法计算，但不知怎么设置INCAR和POSCAR 参数。。。 |
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zeoliters
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8楼2009-06-07 20:02:56
y1ding
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2楼2009-06-05 16:37:26
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3楼2009-06-06 00:20:01
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csfn(金币+5,VIP+0):3x 6-6 18:54
csfn(金币+5,VIP+0):3x 6-6 18:54
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SYSTEM = Al2O3 # Startparameter for this Run: # NWRITE = 2 ! how much will be written to the file OUTCAR ('verbosity flag')verbosity write-flag ISTART = 0 ! 0-new 1-cont 2-samecut job,/if WAVECAR exists 1 restart with constant energy cut-off'/2 restart with constant basis set': Continuation job -- read wave functions from the file WAVECAR # ISPIN = 2 ! 1-no, 2-yes INIWAV = 1 ! 0-jellium WF; 1-random numbers (recomm.) ICHARG = 2 ! ISTART = 0 2, else 0 # WEIMIN = 0.001 ! for dynamic calculation IBRION >=0/for static calculation IBRION =-1 dynamic: LPLANE = .TRUE. NPAR = 8 # Electronic Relaxation ENCUT = 350 ! Ecut (eV) PREC = High ! precission: #Low for MD/Medium for optimization/Accurate for TS and frequence EDIFF = 1.E-05 ! stopping-criterion for electronic upd. LREAL = Auto ! .FALSE. projection done in reciprocal space/.TRUE. real space/On or O real space, projection operators re-optimized/Auto real space,fuly auto opti of projection operators no user interference required NELMIN = 5 ! the minimum number of electronic SC steps # NELM = 150 ! max. # of electronic SC steps # NELMDL = 10 ! # of non-consistent steps at the beggining:>0 or <0 # LDIAG = .TURE. ! LDIAG = .TRUE. or .FALSE. (perform sub space rotation) ALGO = Fast # IALGO = 48 ! algorithm: use only 8 (CG) or 48 (RMM-DIIS) GGA = 91 ! xc-type: PB, PW (86), LM, 91 (Perdew-Wang 91) VOSKOWN = 1 ! it is desirable to use this interpolation for single atom or whenever the PW91 functional is applied. ISMEAR = 0 ! part. occup.:-5 Blochl,-4 tet,-3,-2,-1-fermi,0-Gauss,>0MP broadening in eV -4 tet -1-fermi 0-gauss SIGMA = 0.2 ! # IWAVPR = 12 ! if IBRION=0 (MD) 2,12/if IBRION=1,2 (relaxation) 1,11/else (static calculation) 0 # Ionic relaxation EDIFFG = -0.05 ! break condition for the ionic relaxation loop/Default :EDIFF*10/negative ,will stop if all forces are smaller than [EDIFFG] IBRION = 2 ! ionic relax: -1:no move; 0-MD;1-Newton;2-CG;3-damped;4-? NSW = 400 ! steps for ionic update (def:0) ISIF = 2 ! calc.stress:0-no;1-tr;2-7 yes; 3-change vol.4-change shape POTIM = 0.3 # TS flags IMAGES = 8 # NFREE = 2 SPRING = -5 ENERGY1 = -589.41939 ENERGY2 = -590.393218 # Write flags LWAVE = .False. ! write WAVECAR LCHARG = .False. ! write CHGCAR and CHG LVTOT = .False. ! write the local potential LOCPOT LELF = .False. !create ELFCAR file LORBIT = .F. !create PROOUT # Others # APACO = 10.0 !distance for P.C. AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 |
5楼2009-06-06 16:41:00