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,
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
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