[Pw_forum] BUG in NEB calculations with tefield=true

[Paolo Giannozzi]

Please add option verbosity='high' to &control .. / and observe the various
force terms computed at the end of the first scf calculation for the first
image (tail -f tmp/neb_1/PW.out).

Paolo

On Tue, Nov 7, 2017 at 4:20 PM, Maxim Skripnik <
maxim.skripnik at uni-konstanz.de> wrote:

> The smallest example I have here is a molecule with 58 atoms. It takes 7
> hours on 16 cores and produces the described behavior. But one doesn't have
> to wait until NEB has converged. You can see the NaN and ***** in the .path
> file already after the first NEB step, which takes ~15 minutes on 16 cores.
>
> See attachment for the input file.
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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