[Pw_forum] Intermediate images in NEB

Tone Kokalj tone.kokalj at ijs.si
Mon Oct 1 14:04:36 CEST 2007

On Mon, 2007-10-01 at 12:15 +0200, Daniele Passerone wrote:
> The purpose should be to copy pos_n(:,:) in the pos(:,:) vector only if
> the intermediate images given by the user are absent or 
> unreasonable.
> Unfortunately,
> there is a line
> pos(:,:) = pos_n(:,:)

This is not a bug !

The way the intermediate images are used is the following:

(1) the initial path is constructed by linear segments between 
initial--intermedite1--intermediate2--....--final image.

(2) then "num_of_images" equispaced images are constructed from this
linear-segmented path. 

The pos(:,:) = pos_n(:,:)  just copies this equispaced
generate images. 

Hence the intermediate images are used to "steer" the initial path, but
are actually not used. Note also that the number of initermediate_images
does not need to be num_of_images - 2.

Regards, Tone

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