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. -- Ant?nio 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121005/dcaf0574/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: MODEL1_NO2M_2ND_NEW_NEB_CUTOFF_ENERGY25_GRID1X1X8.in Type: application/octet-stream Size: 9491 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121005/dcaf0574/attachment.obj