[Pw_forum] Blyp exchange-correlation functional
BENYAHIA NEZHA
benyahia-nezha at hotmail.fr
Fri May 16 19:46:25 CEST 2014
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
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