[ase-users] Potential energy surface from ase-siesta NEB calculations

[Marcin Dulak]

On 11/10/2014 09:33 PM, Boubacar Traore wrote:
> Dear all,
>
>
>
> I would like to know if it is possible to draw the potential energy 
> surface (PES) from ASE neb calculations. I did my calculations with 
> ASE siesta.
> If yes, could you please tell me how (for exemple in contour map or 3d 
> representation)?
you need reaction coordinates to make such plot.
For a contour plot see:
http://kitchingroup.cheme.cmu.edu/dft-book/dft.html#sec-4-3-2
for then for a 3d plot see matplotlib: 
http://matplotlib.org/mpl_toolkits/mplot3d/tutorial.html

Best regards,

Marcin
>
> Best regards,
> Boubacar
>
>
>
>
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