[Pw_forum] DFT+U convergence

[Zarah Baiyee]

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
>
>
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>     Giuseppe Mattioli
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