Hi Eduardo, TPSS does not significantly change the DFT band gap with respect to PBE. See these papers: http://dx.doi.org/10.1063/1.3698285 http://dx.doi.org/10.1063/1.3076922 http://dx.doi.org/10.1063/1.1760074
PBE pseudopotentials have usually been used with HSE since HSE's correlation is the same as PBE. See, for example: http://dx.doi.org/10.1063/1.4722993 The pseudopotentials in PW/examples/EXX_example/pseudos are all RRKJ-type PBE pseudopotentials. The first paper I mentioned tested a large number of functionals on a fairly large number of systems. If you don't like Gaussian basis sets, there is also this paper (no meta-GGAs, though): http://dx.doi.org/10.1063/1.3524336 Enjoy your exploration of the wide world of density functionals! --William ********************************************************* William D. Parker phone: +1 (630) 252-3388 Argonne Scholar Argonne Leadership Computing Facility Building 240, Office 1-D.26 Argonne National Laboratory 9700 S. Cass Ave. Argonne, IL 60439 U.S.A. ********************************************************* On Sep 26, 2012, at 6:09 AM, Eduardo Ariel Menendez Proupin wrote: > Dear fellows, > > I am swimming (but not diving yet) in the sea of hybrid functionals. I need > to estimate bandgap corrections of a crystal made of benzene-like molecules. > After some googling, I am almost at the same place, but looking to the HSE > functional, and I tested the HSE and the TPSS with the example of silicon. I > request a few advise, these are my dubts > > 1) Does the metaGGA functional TPSS improves the bandgap ? > > 2) What pseudopotential (i.e. what functional) can be used for a calculation > with HSE? > > 3) What kind of pseudoptential are the CPBE*nlcc.RRKJ3 in EXX_example > > 4) I would appreciate a recommendation of a published benchmark on the > performance of different functionals for the gap. > > Thanks > > -- > > > Eduardo Menendez Proupin > Departamento de Qu?mica Fisica Aplicada > Facultad de Ciencias > Universidad Aut?noma de Madrid > 28049 Madrid, Spain > Phone: +34 91 497 6706 > > On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de > Chile URL: http://fisica.ciencias.uchile.cl/~emenendez > > "Padece, espera y trabaja para gentes que nunca conocer? y que a su vez > padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices, pues > el hombre ans?a siempre una felicidad situada m?s all? de la porci?n que le > es otorgada. Pero la grandeza del hombre est? precisamente en querer mejorar > lo que es. En imponerse Tareas. En el Reino de los Cielos no hay grandeza que > conquistar, puesto que all? todo es jerarqu?a establecida, inc?gnita > despejada, existir sin t?rmino, imposibilidad de sacrificio, reposo y > deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de su > miseria, capaz de amar en medio de las plagas, el hombre puede hallar su > grandeza, su m?xima medida en el Reino de este Mundo". > Alejo Carpentier, El reino de este mundo, (1949). > > "...man never knows for who he suffers and waits. He suffers and waits and > works for peoples he will never meet, and who at the same time will suffer > and wait and work for others who will also not be happy, as man always > desires a happiness that is beyond the lot that he is given. But the > greatness of man is precisely in wanting to improve what he is. In assigning > himself Tasks. In the Kingdom of Heaven there is no greatness to conquer, for > everything there is an established hierarchy, the unknown is unobscured, > existence is without end, sacrifice, rest, and delight are impossibilities. > Therefore, overwhelmed with hardships and Tasks, beautiful within his misery, > capable of loving in the middle of calamity, man can only find his greatness, > his full self-realization, in the Kingdom of this World." - Alejo Carpentier > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
