[Q-e-developers] Question on vdW-DF2 (rPW86)

[Stefano de Gironcoli]

dear Ikutaro Hamada,

Indeed you are right.

It should have  been fixed in the svn version..
Riccardo: can you confirm it ?

What we would actually like to do is to code as PW86 only the  
correction to LDA exchange and leave iexch=1 but we are currently  
testing the impact of this and there are some micro-differences we  
would like to understand better...

stefano


Quoting ?? ??? <ikutaro at wpi-aimr.tohoku.ac.jp>:

> Dear developers of quantum espresso,
> (developers of vdW-DF in q-e)
>
> I have a question on vdW-DF2 implemented in quantum-espresso 4.3.1.
> In vdW-DF2, the revised PW86 (subroutine rPW86 of flib/functional.f90)
> exchange (igcx=13)
> is used.  Because rPW86 already contains the LDA exchange energy and
> potential,
> it seems iexch should be set to 0, not 1 in Modules/funct.f90.
>
> I'm pleased if you let me know if I'm correct or not.
>
> Sincerely,
>
> Ikutaro Hamada
>
> ---
> Ikutaro Hamada
> WPI-Advanced Institute for Materials Research (WPI-AIMR), Tohoku
> University
> 2-1-1 Katahira, Aoba-ku, Sendai 980-8577
> Tel: +81-22-217-5938
> Fax: +81-22-217-5941
> E-mail: ikutaro at wpi-aimr.tohoku.ac.jp
>
>
>
>
>
>
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