[Pw_forum] NEB calculation: the output files aren't updated but the process doesn't stop
antonio.msj1 at gmail.com
Mon Oct 8 15:24:07 CEST 2012
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.
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
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
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