Dear Ben, BLYP exchange-correlation functional is a GGA functional with Becke for the exchange part and Lee, Yang and Parr for the correlation part.
Olayinka A. S. Ph.D Student UNIBEN, Nigeria On 16 May 2014 18:46, BENYAHIA NEZHA <benyahia-nezha at hotmail.fr> wrote: > Dear Quantum espresso users, > > I have used the Blyp exchange-correlation functional for > 'N' element and PZ (lda) for 'Ga' to calculate phonons of GaN. Initially I > thought that the Blyp exchange-correlation is a member of Lda family, but > after doing some research i found that it was a GGA's family. Is it > correct? Plz confirm me that. If it is the case why the calculation was > done normally in the esspresso5.0.2 but it crashes on esspresso 4.1.2 with > a message error "inconsistent functional" without forgetting that the two > functional must be the same (lda/lda or gga/gga). > Plz clarify me this, and i'll apreciate if you help me. > > > Regards. > Nh Ben > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140516/18440e63/attachment.html
