It's a rather large system and your cutoff is very large. You either need more than 8 processors, or to use ultrasoft PPs or PAW and a much lower cutoff.
Paolo On Thu, 2015-04-16 at 16:54 +0200, Ludwig, Stephan wrote: > Hi, > > > I try to simulate an organic salt called MeDH-TTP. There are 236 atoms > in the unit cell. > > > I test for convergency of the total energy wIith respect to the > ecutwfc. Unfortunately it does not converge an with 8 procs it lasts > several days for a single scf calculation > > > Do I have too much atoms in my unit cell? Could it be that QE is not > able to cope with this system? > > > Or did I just choose the wrong pseudopotentials? > > > If anybody has experiences with the simulation of organic salts (or > with huge organic molecules) please can you give me some advices? > > > > Thanks and regards, > > > > Stephan Ludwig > > > > An input file in the attachment > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
