[Pw_forum] NEB calculation: the output files aren't updated but the process doesn't stop

[Antonio]

It's ok now. Thank you professor!

On Fri, Oct 5, 2012 at 4:19 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Oct 5, 2012, at 20:09 , Antonio wrote:
>
> > I'm trying to obtain a reaction pathway through a neb calculation,
> > but I've had a strange problem. After 33 neb iterations, in a
> > specific scf interaction, the job doesn't progress (the output
> > files doesn't suffer any update), despite the process doesn't stop.
>
> one of the images (scf calculations) has crashed. In parallel execution,
> if something goes wrong for whatever reason, all kind of weird things
> may happen. Stop the process, restart from the last recoverable data.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
Antônio M. Da Silva Jr. (PhD student)
Nucleus of studies in computational chemistry (NEQC)
Department of Chemistry
Federal *University of Juiz de Fora* (UFJF) - Brazil
http://lattes.cnpq.br/0895213089855328
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