[Pw_forum] Intermediate images in NEB

Daniele Passerone Daniele.Passerone at empa.ch
Mon Oct 1 12:15:04 CEST 2007

Dear forum members

We noticed a small bug in the neb capabilities of pwscf, or maybe we
are missing something.
Indeed, the program seems to set always a linear interpolation between
first a last image, even when the
intermediate images are given.

The origin seems to be in the subroutine initial_guess (module
where an array pos_n with the linearly interpolated position is built.

The purpose should be to copy pos_n(:,:) in the pos(:,:) vector only if
the intermediate images given by the user are absent or 
there is a line

pos(:,:) = pos_n(:,:)

that always copies the linear guess into the position array.

For the moment i modified this line into 

        if (input_images .ne. num_of_images) then
             pos(:,:) = pos_n(:,:)

And that should do the job.

Best regards,

Daniele Passerone

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