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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
