[QE-users] neb - first_last_opt

[Lorenzo Paulatto]

You should provide the input in question if you want an answer. Most likely
cause is use error

-- 
Lorenzo Paulatto

On Sun, Jul 4, 2021, 11:10 Aleksandra Oranskaia <
aleksandra.oranskaia at kaust.edu.sa> wrote:

> Dear developers,
>
> One of the very useful features of NEB does not work as it is supposed
> (?): if one sets 'first_last_opt = False' in input -- (s)he will anyway
> find 'first_last_opt                =    T' in output.
>
> I tried to go to .../qe-6.7/NEB/src and look at how it is written (plus i
> compared it with the previous qe version: did not see changes). If I am not
> mistaken this option indeed is supposed to freeze initial and final
> configuration. As I am not sure how to correct the source code (without
> breaking it) - I will highly appreciate any advice.
>
> Thanks in adcance,
> Alex (phd student, KAUST).
>
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