[Pw_forum] neb

[Tone Kokalj]

On Thu, 2008-06-12 at 17:19 +0200, Prasenjit Ghosh wrote:
> As far as I know, you don't have an option to choose the type of
> interpolation to obtain the data in the *.int file. The code uses a
> linear interpolation technique to obtain the above mentioned data.

This is not true. As far as I know, the code uses the interpolation as
suggested in the original NEB paper. This interpolation is kind of cubic
interpolation, which uses the information also from the forces (=slope)
provided by the code. According to my experience it's rather good (see
the appendix in G. Henkelman, J. Chem. Phys. 113, 9978 (2000)).

Regards, Tone
-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)