[QE-users] Hubbard-U QE vs VASP

Hi, Perhaps this is a bit off-topic, there is an issue when comparing LDA+U results in 2D-materials between Quantum-ESPRESSO and VASP. For V2C monolayers, CrI3 mono- and bi-layers, the magnetic stability changes and it is impossible to reproduce the results. For the V2C monolayer with U = 4 eV,

Re: [QE-users] Hubbard-U QE vs VASP

Hi. DFT+U results in meta-stable states and careful analysis is needed for determining the true GS. Please look at the paper : https://arxiv.org/pdf/2108.12758.pdf which maybe useful. HTH Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 --