1. Use Gamma point if you can 2. Use band parallelization 3. Use a reduced cutoff for the calculation of the exchange term (ecutfock, can be reduced from its default value 4*ecutwfc with little loss of accuracy) 4. Experiment with smaller systems.
Paolo Il 10/ago/2016 09:01 PM, "Narendranath Ghosh" <ghosh.nare...@gmail.com> ha scritto: > Dear *Dario* thank you for your continuous supports and help. > Dear *Prof. Paolo* Thank you for your suggestions. *"**but it is hard > and you **have to know a number of tricks "* Could you suggest me *some > of the tricks* in this regard. > > > *Narendra Nath Ghosh* > > *Research Associate* > > *University of Gour Banga* > > *Department of Computational Physics * > > *Malda-732102* > > *India* > > On Wed, Aug 10, 2016 at 1:19 PM, Narendranath Ghosh < > ghosh.nare...@gmail.com> wrote: > >> >> >> On Wed, Aug 10, 2016 at 12:34 PM, Paolo Giannozzi <p.gianno...@gmail.com> >> wrote: >> >>> On Tue, Aug 9, 2016 at 12:04 PM, Narendranath Ghosh >>> <ghosh.nare...@gmail.com> wrote: >>> >>> > EXX: now go back to refine exchange calculation >>> >>> is this the first time this message appears? if so, nothing strange: >>> when the code turns exact exchange on, the amount of required time >>> grows enormously. It is possible to perform hybrid calculations in >>> systems containing up to a few hundreds atoms, but it is hard and you >>> have to know a number of tricks. The next version of QE will perform >>> better. >>> >>> Paolo >>> >>> > >>> > Please suggest any idea....... >>> > >>> > Narendra Nath Ghosh >>> > >>> > Research Associate >>> > >>> > University of Gour Banga >>> > >>> > Department of Computational Physics >>> > >>> > Malda-732102 >>> > >>> > India >>> > >>> > >>> > >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > Pw_forum@pwscf.org >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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