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

[Rafael Dias Menezes]

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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