TPSS is implemented but, like other available meta-GGA functionals, it seems to be numerically very unstable.
P. On Mon, 2013-11-18 at 11:32 -0500, Kayahan Saritas wrote: > Dear PWSCF users, > > > I am trying to do ground state relaxation calculations on > dihydroazulene with TPSS functional.I started with atomic coordinates > from PBE calculations and used several mixing parameters with > increasing cutoff energy values (up to 100 Ry), but still I receive > ?too many bands are not converged? error according to the given advice > in prior posts. I changed nbds parameter, I have 102 electrons, but it > wasn?t also very useful. I also tried forcing several functional > pseudo potentials, except meta-gga unfortunately, to see if the error > changes but it was of no use. When I check the manual, it says the > current atomic code in current Espresso distribution does not include > TPSS PP generation functionalities. If you could share with me that > old version which is capable of generating TPSS PP? s it would be > great. If you think that there might be another problem, I also > include my input and output file here, any help would be much > appreciated. > > > Thanks, > Kayahan > > > Input file: > https://docs.google.com/document/d/1T5NbRu7p3JV8O9r6sSrT6oub1waid2azEYAsoMBvyxM/edit > > > Output file: > https://docs.google.com/document/d/1_gGGFsGlaUDr661Cm38D_wXbz2vCOCiJRMDIeOJhP8E/edit > > > Saritas Kayahan > Research Assistant > MIT > Grossman Group > Office: 13-4069 > Cell: +1-617-955-3981 > Office: +1-617-258-8741 > Email: kayahan at mit.edu > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
