Generally, it is not necessary to use many k point for so many atoms. I think it is enough to use K_points 1x1x1.
On Sun, Apr 4, 2010 at 9:18 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie> wrote: > Hi Quantum espresso users, > > I was trying to run a scf calculation for my system (518 atoms), I used 100 > nodes to simulate the system however it crashed after 3 iterations without > any error message (consumed 883MB).I used K_Points 2x1x1. > > ?From the user guide , I was reading the parallelism in quantum espresso,I > could not follow "pools" and plane wave parallelization, and how to do the > K_Point sampling in mpi parallelization for my system. > > Thanks and regards! > > Dimpy > Msc(Nanotechnology) > PhD > UCC,Ireland > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=- Hanyu Liu(???), MS. State key Laboratory of Superhard Materials, Jilin University, China Email: liuhanyu08 at mails.jlu.edu.cn ouuing at gmail.com
