[Pw_forum] neb

[Prasenjit Ghosh]

thanks a lot for the details. :)

Prasenjit

2008/6/13 Tone Kokalj <tone.kokalj at ijs.si>:

> On Thu, 2008-06-12 at 23:51 +0200, Prasenjit Ghosh wrote:
> > 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).
>
> Yes, the linear interpolation is used to generate images for initial
> path.
>
> > Can you please refer me to the specific subroutine where the
> > interpolation is done in order to generate the data for the *.int
> > file?
>
> See the file: path_io_routines.f90, subroutine write_dat_files().
>
> There also exists the same type of interpolation for the images: for
> example using a given neb path restart file you can generate a new path
> with different number of images, see pwtools/path_int.sh
>
> 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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