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[求助]
構(gòu)建空位缺陷
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求助o(╥﹏╥)o，如何構(gòu)建Li3ScCl6、Li3InCl6、Li3BrEr6的空位缺陷。構(gòu)建2*2*2的超晶胞在POSCAR中直接刪除原子，再用vasp進(jìn)行優(yōu)化么？這樣原子數(shù)是不是太多了？新人求教，另外求助大佬INCAR這樣寫可以么： SYSTEM = Graphene Surface Startparameter for this Run: NWRITE = 1; LPETIM=F write-flag & time ISTART = 0 job : 0-new 1-cont 2-samecu LWAVE = .FALSE. LCHARG = .FALSE. Electronic Relaxation 1 # NELM = 2000 NELMIN = 5 EDIFFG = .1E-3 EDIFF = .1E-4 PREC = Accurate Ionic Relaxation NSW = 1000 for static cal/. NBLOCK = 1 ; KBLOCK = 5 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG POTIM = 0.5 LCORR = T Harris-correction to forces ENCUT = 400 ISIF = 2 EDIFFG=-0.001 DOS related values: # ENAUG = 400.0 ISMEAR = 0 SIGMA = 0.05 # ISPIN = 2 LDOS # RWIGS = 1.30 1.345 # NPAR = 1 # LORBIT = 1 # work function # LVTOT = .TURE. # LDIPOL = .TURE. # IDIPOL = 3 Electronic Relaxation 2 ALGO = FAST IALGO = 48 algorithm LDIAG = T sub-space diagonalisation LREAL = A ROPT = -2E-4 -2E-4 -2E-4 # AMIX = 0.3 # BMIX = 0.0001 # AMIX_MAG = 0.8 # BMIX_MAG = 0.0001 # MAXMIX = 40 # NGX = 60 # NGY = 60 # NGZ = 60 感謝各位師哥師姐 |
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