Dear Prof. Giuseppe
Thank you
> It seems some kind of segmentation fault. It is difficult
to say more than this without knowing more about the simulation and the
machine architecture.
i study the very known metal/oxyde junction.
i do PBE0 calculation for the metal(Fe) and the oxyde (MgO), with 16 atoms and
everything seems to be OK
now when i want to do calculations for the junction Fe/MgO with 38 atoms.
this is part of my script pbs
====================================================
#!/bin/bash
#PBS -N test-pbe-supercell
#PBS -l nodes=4:ppn=8,pmem=2000000kb
#PBS -l walltime=11:59:59
#PBS -r n
#PBS -l nice=11
#PBS -m abe
#PBS -M tousak at hotmail.fr
#PBS -o master0:$PBS_O_WORKDIR/$PBS_JOBNAME.$PBS_JOBID.pbslog.o
#PBS -e master0:$PBS_O_WORKDIR/$PBS_JOBNAME.$PBS_JOBID.pbslog.e
export JOBID=$PBS_JOBID
ulimit -s unlimited
source /opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh intel64
module load openmpi-1.8.1
module load espresso-5.0.1_openmpi-1.8.1
=====================================================
> However, try to use the brand new 5.1 release: I've found some improvement in
> EXX.
more clarifications, please
cheers
taoufik
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20140616/3e76a035/attachment.html
