[Pw_forum] neb

[Tone Kokalj]

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)