[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 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140516/55ea955f/attachment.html>


More information about the users mailing list