[Pw_forum] neb

[Prasenjit Ghosh]

Hi Tone,

Thanks for correcting me............
Is the linear interpolation in the Modules/path_base.f90 file used by the
code only for finding the initial guess of the path (if not specified in the
input).  Can you please refer me to the specific subroutine where the
interpolation is done in order to generate the data for the *.int file?

Prasenjit.

2008/6/12 Tone Kokalj <tone.kokalj at ijs.si>:

> 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)
>
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