[QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U

[Kefan Chen]

Hi there,

I'm running a calculation with MnO, which I think requires DFT+U feature of
QE. However, I don't know how to find an appropriate value for hubbard_u
and hubbard_alpha. Could you please guide me on finding the correct value
for my calculation?

Thank you very much for your help!

Kefan

Ph.D. student
Department of Chemical and Materials Engineering
University of Nevada, Reno, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200214/c9240b69/attachment.html>