[Pw_forum] NEB calculation

[Prasenjit Ghosh]

Dear Savita,

Clearly 5 images are not sufficient.....also right now you are asking the
code to interpolate the path for you by mentioning only the initial & final
state....unfortunately the interpolated path is not a good starting
guess......if you look at the path using xcrysden, in the second image, both
the CO & O are getting detached from the surface......So I would suggest
that you mention the starting path explicitly.....

You can refer to the following paper to get an idea of the reaction
pathway....Phys. Rev. Lett. 80, 3650–3653 (1998)

Hope this helps....

Prasenjit
-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/083b4cd1/attachment.htm