Taking into consideration what you and Ari said, I changed my input file
to this (decreased the number of atoms and decreased the K points). Do
you think it will converge?
It's hard to say, just by looking at it. It think you should try to run
it. I would recommend starting with fewer than 192 CPUs, maybe something
in the order of 32 with as many parallelization pools an possible (4, if
your system has no symmetry)
mpirun ... pw.x -npool 4 -in pw.in ...
Sometimes running with too many CPUs is slower. If after half an hour
with 32 it is running, try with 64 or 128 and see if it goes faster or
Lorenzo Paulatto - Paris
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list email@example.com