[Pw_forum] NEB calculation: the output files aren't updated but the process doesn't stop
giannozz at democritos.it
Fri Oct 5 21:19:16 CEST 2012
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
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