24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者Qianwenxin02将赠送您 5 个金币

Qianwenxin02

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 21.5
帖子: 1
在线: 2.3小时
虫号: 35572453
注册: 2024-08-05
性别: MM
专业: 理论和计算化学

[求助] VASP

C-C偶联的中间体优化不出来，断键了，该怎末解决呢，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

回复此楼