[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
http://lattes.cnpq.br/0895213089855328
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