[Pw_forum] NEB procedure

[Tone Kokalj]

Dear Ettore,

putting intermediate images will not help to locate the presumable
maximum in your case. 

(increasing the num_of_images may help though, but even that can be
insufficient if transition state is very close to final state)


Intermediate images are used to do a better initial guess of the
reaction path. Intermediate images are not really used, but all the
input images (initial+intermediates+final) are connected so as to
produce a piecewise-linear path and then the EQUIDISTANT linear
interpolation is performed on this piecewise-linear path.

In your case you should set the CI_scheme = 'manual'
and specify as the climbing image the last image before the final image
in the CLIMBING_IMAGES card, i.e.:

 &PATH
    num_of_images = N
    CI_scheme = 'manual'
    ...
 /

 CLIMBING_IMAGES
   N-1

By doing that the N-1'th image will climb up to the transition state
(TS) by the CI-NEB scheme, provided the TS is indeed there before the
top site.

Best regards, 
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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