Dear Giuseppe, Thanks for this.
Regards On Mon, Apr 28, 2014 at 4:26 PM, Giuseppe Mattioli < giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Zarah > It's a kind of semiempirical (not a kind of magic, anyway...:-)), but > when you deal with metal oxides you may try to correct with +U the O > 2p shell. Sometimes the DFT+U(metal,oxygen) approach helps to reach > convergence more smoothly than DFT+U(metal). You may want to look at > > Himmetoglu, B.; Floris, A.; de Gironcoli, S.; Cococcioni, M. Int. J. > Quantum Chem. 2014, 114, 14-49. > Mattioli, G.; Alippi, P.; Filippone, F.; Caminiti, R.; Amore > Bonapasta, A. J. Phys. Chem. C 2010, 21694-21704, 114. > > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting Zarah Baiyee <z.baiyee at gmail.com>: > > > Dear All, > > > > I am working on a perovskite system, BaFeO3, and trying to include a > > hubbard correction for the Fe cation, yet struggling with convergence. I > > have read on previous posts, that convergence can be difficult using the > > pbe x-change correlation, therefore I have tried both with my initial pbe > > PPs and LDA PPs yet still struggling. > > > > Please find attached, the input files any advice would be much > appreciated. > > > > Kind Regards > > > > Zarah > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140429/0610129c/attachment.html
