[QE-users] Error in Hubbard calculations

[Lorenzo Paulatto]

HUBBARD {ortho-atomic}
> U Sn-2p 0.5


I guess you should target 5p orbitals, not 2p. Nomenclature can vary 
between files (and different codes used to generate them), but you can 
always check in the UPF files what the valence orbitals have been called.

hth


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Dr. Lorenzo Paulatto
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