[Pw_forum] problem with TPSS (Tao-Perdew-Staroverov-Scuseria) meta-GGA for silicon
Rafael Dias Menezes
rdmeneze at yahoo.com.br
Fri Nov 28 19:26:52 CET 2008
Hi everybody,
thank you for the help.
That's hug
Rafael Dias
--- Em sex, 28/11/08, Gabriele Sclauzero <sclauzer at sissa.it> escreveu:
> De: Gabriele Sclauzero <sclauzer at sissa.it>
> Assunto: Re: [Pw_forum] problem with TPSS (Tao-Perdew-Staroverov-Scuseria) meta-GGA for silicon
> Para: "PWSCF Forum" <pw_forum at pwscf.org>
> Data: Sexta-feira, 28 de Novembro de 2008, 12:39
> Ari P Seitsonen wrote:
> >
> > Dear Rafael,
> >
> > Adding to Axel's comment; you might experience
> the problem of
> > "non-spherical" atom in Si since in the free
> atom you have two
> > p-electrons to put on three degenerate (spin-up)
> states. Thus there will
> > be a fight (= usually no convergence) which one of
> p_x, p_y and p_z will
> > get them if tried straightforwardly. What one can try
> is to modify the
> > cell slightly making it non-cubic,
>
> This solution is nice, I'll try it someday. Anyway, the
> pw.x flag:
>
> nosym=.true.
>
> could do the job in this case (and it is often useful for
> computing atoms or molecules in
> supercells).
> You can even fix occupations in the more problematic cases,
> by setting:
>
> occupations = 'from_input'
>
> and specifying the desired occupations at the end of the
> namelists.
>
> NB: works only with gamma point
>
> Hope this helps,
>
> regards
>
> GS
>
> >>>
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> >>
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> >
> >
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>
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> | Gabriele Sclauzero, PhD Student |
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