[QE-users] QE-NEB-path files

[Paolo Giannozzi]

On Sat, Aug 21, 2021 at 5:11 PM Eleftheria Gkogkosi <elefthe at mail.ntua.gr>
wrote:

1) What does the unknown_variable in the 2nd row stand for? Could it be
> energy? It does not coincide with any of the energy terms in the output
> files
>

I think it is the energy, in atomic (Ry) units, not in eV

2) What is the meaning of the gradients?


gradients of the potential energy surface (i.e. forces), plus maybe the
forces of the "springs"?

Paolo


> Quote
> ENERGIES, POSITIONS AND GRADIENTS
> Image:    image_no
>      unknown_variable
>      atom1_x_coordinate atom1_y_coordinate atom1_z_coordinate atom1_dx
> atom1_dy atom1_dz
>      .
>      .
>      .
>      atomn_x_coordinate atomn_y_coordinate atomn_z_coordinate atomn_dx
> atomn_dy atomn_dz
> Unquote
>
> Thank you very much for your attention!
>
> --
> Eleftheria Gkogkosi
>
> Applied Mathematics & Physics Dept.
> National Technical University of Athens
> http://users.ntua.gr/elefthe
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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