[Pw_forum] Blyp exchange-correlation functional

[Olayinka, Samson A.]

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
>
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