Thanks a lot Anton, Best regards,
Ettore On Sep 22, 2011, at 2:16 PM, Tone Kokalj wrote: > 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) > > Please, if possible, avoid sending me Word or PowerPoint attachments. > See: http://www.gnu.org/philosophy/no-word-attachments.html > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
