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

[meysam pazoki]

Hi Matteo,

Thank you very much for your prompt reply, I would do so.
I hope the developers think about including this to the keywords,
It is  obvious that is lacking in QE however is included in other DFT codes.

Best Regards
Meysam



On Tue, Jan 3, 2017 at 2:11 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

> 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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>
>
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