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yingeyanjiu

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 9
帖子: 3
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虫号: 2616915
注册: 2013-08-26
专业: 传动机械学

[求助] 结构优化已有1人参与

请问各位大神，你们对晶体硅做弛豫的时候，incar参数怎么设置啊。还有就是我用VASP算完以后为什么表面与弛豫完的硅实际表面不一样。
这是我的incar参数设置：

SYSTEM =Si
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-3
  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  = 300
ISIF = 2
DOS related values:
#  ENAUG = 400.0
ISMEAR = 0
SIGMA = 0.10
LDOS
#  RWIGS = 1.30  1.335  1.126
#  NPAR = 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
弛豫完的表面结构和刚开始的没什么不一样。

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