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" <[email protected]> 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 > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
