[Pw_forum] How to apply DFT+U method for specific orbitals

[meysam pazoki]

Dear All
Hi!

Here i have a question regarding the LDA+U method that i couldnt find in
the pw.x help file,
I appreciate if you can assist me for that:

I am calculating a lanthanide oxide using GGA+U method , i want to apply U
and J Hubbard values just to f electrons and not to the d electrons.
I couldnt find any keyword in pw.x that i can apply the Hubbard parameters
to specific orbitals, i can just set some values however i dont know the
would be considered for which orbitals.

Can you please clarify for me how to apply U and J Hubbard values just to f
electrons and not to the d electrons. ?

and also how pw.x apply the Hubbard parameters to different orbitals? Does
it just choose the highest orbital or ..?

Thanks in advance
Meysam Pazoki
Researcher, Chemistry Department
Uppsala Univerity
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