Thanks Paolo for this important information - I haven't had the time yet to look at the code itself.
Concerning this small info: one might run into troubles when using a PP with semicore states with same l as valence states (also otherwhere for DFT+Hubbard) especially the parenthesis - I can somehow understand the problem; I guess it has to do with the possibility to properly project onto the "localized" subspace, but do you know if there is a more rigorous explanation, maybe a publication? Or Iurii? Maybe in one of your papers? Kind regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: [email protected] ________________________________ Von: Paolo Giannozzi <[email protected]> Gesendet: Freitag, 9. Dezember 2022 17:06 An: [email protected] Cc: Brumme, Thomas; Iurii TIMROV Betreff: Re: [QE-users] DFT+U - error when using the pseudopotential projectors On 07/12/2022 16:26, Iurii TIMROV via users wrote: > it might be that something has been broken over the years it might be, given the complete absence of tests and examples for that feature. It isn't, though: with a different pseudopotential (Co.pbesol-n-kjpaw_psl.1.0.0.UPF) not containing semi-core states, neither the current code nor the first version (5.0.3) implementing DFT+U with pseudopotential projectors crash. The results seem to be the same (convergence is nasty as usual so it is difficult to get exactly the same numbers). A comment in PW/src/init_q_aeps.f90 seems to confirm that the problem is in the logic used to choose the projectors: ! NOTE: one might run into troubles when using a PP with semicore ! states with same l as valence states (also otherwhere for DFT+Hubbard Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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