[QE-users] NEB.X

[Paolo Giannozzi]

I am not sure I understand what you mean. The Mueller potential is a model
used to test algorithms (I think this is the relevant reference: M\"uller,
K.; Brown, L. Location of Saddle Points and Minimum Energy Paths by a
Constrained Simplex Optimisation Procedure. Theor. Chim. Acta 1979,53,
75-93). It is not directly implemented in the NEB code of QE.

Paolo

On Sun, Apr 5, 2020 at 8:45 PM Eleftheria Gkogkosi <elefthe at mail.ntua.gr>
wrote:

> Good evening,
>
> Reference is made to the nudge elastic band method as implemented in
> quantum espresso with "neb.x"
>
> How can you illustrate the contour plot with the Mueller potential
> energy surfaces?
>
> This does not seem to be readily included in the output files of a
> relevant job.
>
> Many thanks,
>
> --
> Eleftheria Gkogkosi
>
> Applied Mathematics & Physics Dept.
> National Technical University of Athens
> http://users.ntua.gr/elefthe
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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