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

[Matteo Cococcioni]

Dear Meysan,

what atomic states the Hubbard correction is applied to can be controlled
"by hand". Give a look to set_hubbard_n.f90 and set_hubbard_l.f90 in the
Modules directory of the QE distribution. The content is quite
self-explanatory. Of course you need to recompile if you change something
in any of these routines.

Hope this helps.

Matteo

On Tue, Jan 3, 2017 at 1:33 PM, meysam pazoki <meysam.pazoki at gmail.com>
wrote:

> 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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