Thanks for the explanation... I will check with the pseudo without semicore states and see if this solves the problem.
Thomas ________________________________ Von: Iurii TIMROV <[email protected]> Gesendet: Samstag, 10. Dezember 2022 11:33:44 An: Brumme, Thomas; Paolo Giannozzi; [email protected] Betreff: Re: [QE-users] DFT+U - error when using the pseudopotential projectors Dear Thomas, > 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? No, I am not aware of any publication where this is discussed. I do not think this is discussed anywhere, it is just a technicality (how things are implemented). Regarding the parenthesis: In the older versions of QE (before the new DFT+Hubbard syntax introduced in v7.1), the code was considering in some routines the last "L channel" (where L is the orbital quantum number) as the Hubbard channel. But since v7.1 there is no this logic for DFT+U and DFT+U+V ("atomic" and "ortho-atomic" projectors), because now the user has to specify in the input N and L (where N is the principal quantum number), so there is no ambiguity. I presume (but I am not sure) that this might be the reason why there is a problem for the "pseudo" type of Hubbard projectors (i.e. the same projectors as in VASP) when there are also semicore states (so you have the same L twice). Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: Thomas Brumme <[email protected]> Sent: Friday, December 9, 2022 11:18:47 PM To: Paolo Giannozzi; [email protected] Cc: Iurii TIMROV Subject: AW: [QE-users] DFT+U - error when using the pseudopotential projectors 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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