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by victory2401
Thu Jan 08, 2009 3:32 am
Forum: VTSTTools
Topic: NEB result strange
Replies: 0
Views: 13192

NEB result strange

Dear Admin!
I am running the CL-NEB for the dehydrogenation from CH3CHOH to CH3COH on Pt(111) using the nebmake.pl to creat the images with the INCAR like this:

INCAR
ISTART = 0
ICHARG = 2

general:
ENMAX = 400
ISMEAR = 1
SIGMA = 0.2
VOSKOWN = 1
SPRING = -5
IMAGES = 3
LCLIMB = .TRUE ...