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fxoc8093

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注册: 2020-07-12

[求助] 构建空位缺陷

求助o(╥﹏╥)o，如何构建Li3ScCl6、Li3InCl6、Li3BrEr6的空位缺陷。构建2*2*2的超晶胞在POSCAR中直接删除原子，再用vasp进行优化么？这样原子数是不是太多了？新人求教，另外求助大佬INCAR这样写可以么：
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
感谢各位师哥师姐

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