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!


Ph.D. student
Department of Chemical and Materials Engineering
University of Nevada, Reno, USA
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org

Reply via email to