[Pw_forum] TPSS Pseudopotentials, too many bands are not converged

[Paolo Giannozzi]

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
> 
> 
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222