Thanks for the reply!
2011/7/8 Paolo Giannozzi <giannozz at democritos.it>: > > > > On Jul 8, 2011, at 19:40 , Guntram Schmidt wrote: > > >> >> ecutwfc = 201, > > > > that's a lot: are you really interested in such a high accuracy? I lateron want to compare the total energy of two polymorphs - energy didn't converge until 200! I take 1 mRy energy difference per Ry cutoff difference as criterium - is this too accurate? >> >> K_POINTS automatic >> >> 1 1 1 0 0 0 > > > > for simple scf or optimization calculations, it is convenient to use > > K_POINTS Gamma > > >> >> 0:"recvec.f90", line 106: 1525-108 Error encountered while >> >> attempting to allocate a data object. The program will stop. > > > > not enough memory Is there a way to preestimate the needed memory per job? I couldn't find any hint on this. If it would be just this simple memory problem, I would be happy! > > > > P. > > --- > > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > >
