[Pw_forum] GWW+U

[Geoffrey Stenuit]

Dear  Ali Kazempour,

The CVS version of the GWW code is implemented to work also with the LDA or GGA+U w.f. and energies as a starting guess for the G0W0 calculations.
The way to use the code is similar than without the U, excepted that in the initial scf input file, you have to add all the "espresso input flags" performing the U calculations. The other files "*.pw4gww.in" and "inputgww" are unchanged (see http://gww.qe-forge.org) ...

Good work,

Joe 

On Mon, Apr 26, 2010 at 11:31:55AM +0430, kazempoor at ph.iut.ac.ir wrote:
> Dear Gabriele
> 
> I want to investigate the GW sensitivity to range of U.
> Moreover there are some publication that GW at GGA+U work well for (f-electron oxides).
> Thanks
> 
> Ali Kazempour
> Physics Department, Isfahn University of Technology
> 
> ----- Original Message -----
> From: "Gabriele Sclauzero" <sclauzer at sissa.it>
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Sent: Monday, April 26, 2010 10:31:41 AM
> Subject: Re: [Pw_forum] GWW+U
> 
> 
> 
> kazempoor at ph.iut.ac.ir wrote:
> > Dear all I want to do GW at GGA+U, But as far as I know the authers said that the phonon
> > calculation with U has not been implemented yet? is it implemented right now  or not
> > yet? 
> 
> DFPT+U is not implemented in QE and I'w not aware of any plan to do it. Moreover, I think 
> that the DFT+U theory has not yet been extended to DFPT.
> 
> Anyway, why would you apply GW to DFT+U? People who uses GW corrections usually believe 
> that these are more precise than +U corrections.
> 
> GS
> 
> 
> thanks a lot Ali Kazempour Physics Department, Isfahan University of Technology
> > _______________________________________________ Pw_forum mailing list 
> > Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> -- 
> 
> 
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> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
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> | email: sclauzer at sissa.it                         |
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