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" <[email protected]> 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 > > >>> > >>> > >> > >> > >> > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > La legge n. 133 uccide l'Universit? e la Ricerca > italiana! > > Save Italian Brains! > (http://saveitalianbrains.wordpress.com/) > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum Veja quais s?o os assuntos do momento no Yahoo! +Buscados http://br.maisbuscados.yahoo.com _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
