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

Antonio antonio.msj1 at gmail.com
Fri Oct 5 20:09:08 CEST 2012

Dear all,

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.

Some technical informations:
QE version: 4.3.2
MPI: openmpi 1.4.5
Compilers used: Intel C++ and Fortran Composer XE 2011

I'm sending in attached my input file.

Thanks in advance.

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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