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

[Kayahan Saritas]

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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