Dear Lorenzo,
Thank you very much for your response and for sharing the details regarding
your study on Ce₂O₂S. I tried using the same high-precision Ce
pseudopotential (Ce.pbe-spdfn-rrkjus_psl.1.0.0.UPF) from the PSLibrary, but
unfortunately, I wasn't able to reproduce the results you mentioned.
Hello,
when studying the similar compoiunf Ce2O2S, I only had good results
usign the high-precision Ce pseudopotential
Ce.pbe-spdfn-rrkjus_psl.1.0.0.UPF from the pslibrary that includes
5s5p6s4d5d4f in valence (22 electrons in valence) and requires a
ridiculous 200 Ry cutoff to converge, desp
Dear Quantum ESPRESSO developers and users,
I am working on Ce₂O₃ and trying to reproduce the experimentally reported
band gap (~2.4–2.7 eV) using LDA+U in combination with spin–orbit coupling
(SOC) in Quantum ESPRESSO. However, despite using U = 6 eV and including
SOC via fully relativistic pseud
