[Pw_forum] BUG in NEB calculations with tefield=true

[Paolo Giannozzi]

Which compiler are you using by the way? I get very strange results with
Intel 12

Paolo

On Fri, Nov 10, 2017 at 7:20 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>


-- 
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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