[Pw_forum] NEB procedure

[Ettore Baldini-Neto]

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
> 
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