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