[Pw_forum] NEB calculation

Layla Martin-Samos lmartinsamos at gmail.com
Mon Apr 18 11:39:38 CEST 2011

Dear Savita, when there is no idea about the atomic configuration of
intermediate minima, it is usually more convenient to divide your problem in
two steps or more, because NEB converge better if the MEP contains only one
main single barrier, for instance:

1) formation of CO2 (maybe this should be divided in more steps)
2) CO2 desorption

bests regards


2011/4/18 <psavita at crlindia.com>

> Hello,
> I am performing NEB calculation wherein first image has CO and O adsorbed
> at the atop and fcc sites respectively
> on 3 layer Pt(111). The last image is a linear CO2 about 10 bohr away from
> the slab, a vacuum layer of 40 bohr is used
> above the slab. This is turning into quite a compute intensive task, there
> is no sign of convergence even after 20
> NEB iterations, the residual forces are still quite large. I have a total
> of 5 images and there is no CI.
> Is this no. of images proper?
> Which other factors do I need to control better to get meaningful results?
> Thank you in advance,
> Sincerely,
> Savita Pundlik
> Computational Materials Applied Research Group
> Computational Research Laboratories Ltd.,
> Taco House, Damle Path, Off Law College Road
> Pune - 411004, India.
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