NEB讨论2

冰海里的一条鱼

SYSTEM = NEB
PREC = Normal ! standard precision
!ENMAX = 400  ! maximum of ENMAX for B and N
ALGO = Fast  ! electronic relaxation
!NELM = 40
ISMEAR = 0 ; SIGMA = 0.1  ! Gaussian smearing, -5 for tetrahedron method
! IDIPOL = 4 !full dipole correction
   !ISPIN = 2  magnetic system
   IBRION = 3
    ISIF= 2
   IMAGES = 4
   SPRING = -5
  NSW = 800
IBRION = 2
!POTIM = 0.2 default is 0.5
LREAL = Auto ! real space projection for a large system
              ! remove this for an accurate calculation
! EDIFF = 0.1E-04 1.E-04 later, electronic convergence criteria
EDIFFG = -0.04 ! later, criteria for ionic relaxation
问题是计算结束以后,哪些数据可以让我分析呢?
同样没有输出，有点失望了




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