Thanks Paolo, I will try it. Regards Ricardo -------------------------------------------- Dr. Ricardo Faccio Prof. Adj. de F?sica
Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm --------------------------------------------- El 20/01/2011, a las 06:30, Paolo Giannozzi <giannozz at democritos.it> escribi?: > > On Jan 20, 2011, at 3:26 , Ricardo Faccio wrote: > >> i need more k-points, and thus I will need more RAM memory. >> Would you recommend anything else for getting a good DOS for >> my quad core 8 GB RAM machine? > > "more k-points" does not imply more memory: the code needs to > keep in memory the Kohn-Sham orbitals for a single k-point only. > This implies a large amount of I/O, though. Note that the size of KS > orbitals for Gamma-only calculations is half the size of the same KS > orbitals for a generic k-point, though, so if you are already at the > limit > with Gamma only, you may run out of memory with generic k-point. > > There are a few indications in the user guide on how to reduce the > memory usage to the strict minimum. You could use conjugate-gradient > diagonalization ('cg': slow). If you use Davidson (derault), reduce > diago_david_ndim to 2. For scf calculations, reduce mixing_ndim > to 4 or so. > > 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
