thanks a lot for the details. :)<br><br>Prasenjit<br><br><div class="gmail_quote">2008/6/13 Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>>:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d">On Thu, 2008-06-12 at 23:51 +0200, Prasenjit Ghosh wrote:<br>
> Hi Tone,<br>
><br>
> Thanks for correcting me............<br>
> Is the linear interpolation in the Modules/path_base.f90 file used by<br>
> the code only for finding the initial guess of the path (if not<br>
> specified in the input).<br>
<br>
</div>Yes, the linear interpolation is used to generate images for initial<br>
path.<br>
<div class="Ih2E3d"><br>
> Can you please refer me to the specific subroutine where the<br>
> interpolation is done in order to generate the data for the *.int<br>
> file?<br>
<br>
</div>See the file: path_io_routines.f90, subroutine write_dat_files().<br>
<br>
There also exists the same type of interpolation for the images: for<br>
example using a given neb path restart file you can generate a new path<br>
with different number of images, see pwtools/path_int.sh<br>
<div><div></div><div class="Wj3C7c"><br>
Regards, Tone<br>
--<br>
Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:<br>
+386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>POST-DOC,<br>ROOM NO: 265, MAIN BUILDING,<br>CM SECTION, ICTP,<br>STRADA COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br>
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