[Pw_forum] problem with TPSS (Tao-Perdew-Staroverov-Scuseria)meta-GGA for silicon

[Yosuke Kanai]

Hi Rafael

When we implemented TPSS in CP code (not PWSCF) at Princeton few years ago, 
we did some comparisons including bulk-Si to
all-electron gaussian-type calculations. Have a look at APPENDIX in the 
following paper if interested.


Journal of Chemical Physics, Volume 125, Issue 23, pp. 234104-234104-8 
(2006)
"Testing the TPSS meta-GGA XC functional in calculations of transition 
states and reaction barriers"
Yosuke Kanai, Xiaofei Wang, Annabella Sellonia, and Roberto Car.

Take care,

Yosuke


---
--------------------------------

Yosuke Kanai, Ph.D.

Berkeley Nanosciences and Nanoengineering Institute

University of California, Berkeley

325 Birge Hall
Email : ykanai at berkeley.edu
Phone : (510)-643-1157

----- Original Message ----- 
From: "Rafael Dias Menezes" <rdmeneze at yahoo.com.br>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Friday, November 28, 2008 10:26 AM
Subject: Re: [Pw_forum] problem with TPSS 
(Tao-Perdew-Staroverov-Scuseria)meta-GGA for silicon


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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