[Pw_forum] LDA+U or GGA+U?

[Abdeslam HOUARI]

Dear GAO Zhe;
As told by Lorenzo Paulatto, I think  that LDA+U is just a name and all the
important thing is how to include the Hubbard "U" term. However, in may
opinion, this still being true only for DFT (LDA or GGA) XC functional, and
one should take care if the XC functional is a Hybrid-type one (HF like
exchange, EXX ...etc).. I hope I'm right about this !!!


==============================================
Abdesalem HOUARI
-------------------------------------------------------------------------------------------
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz>&
habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr>
https://sites.google.com/site/houariabdeslam/homepage
===============================================


2012/3/12 GAO Zhe <flux_ray12 at 163.com>

>  Dear QE developer and users:
> I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and
> Hubbard_U(i) parameters to scf input file, where the U value was determined
> by following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97,
> 103001).
> However, when I check other code about this area, I found these days they
> are using GGA+U as well. Such like in VASP, I saw they mentioned in forum
> that LDA or GGA is just depends on XC in pseudo-potential. And in the case
> of Abinit, the official example is calculated by PBE-PAW pseudo-potential.
> Therefore, I am wondering that, if I setted lda_plus_u = .true. and used
> GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried
> in that way, I saw the output is as:
>       LDA+U calculation, Hubbard_lmax = 2
>      atomic species  L   Hubbard U  Hubbard alpha
> Any suggestion is welcome. Thanks.
> --
> GAO Zhe
> CMC Lab, Materials Science & Engineering Department,
> Seoul National University, South Korea
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120312/543a8c89/attachment.html>