[QE-users] Regarding exchange interaction parameter

[SOUMYAKANTA PANDA]

Thanks professor for the information.

In case DFT+U+SOC, lda_plus_u_kind = 0 is not working. So I have to use
lda_plus_u_kind =1.
So if I will use only U in the case of soc( lda_plus_u_kind =1), does it
signifie Ueff (Ueff = U- J) ?

Thank you
Soumyakanta Panda

On Tue, 4 May 2021, 13:36 Matteo Cococcioni, <matteo.cococcioni at unipv.it>
wrote:

>
> Dear Soumyakanta,
>
> if you only use Ueff you don't need any J. Use lda_plus_u_kind = 0. With
> this choice you can also use Hubbard_J0. This is the one from PRB 84,
> 115108 (2011).
> with lda_plus_u_kind = 1 you can use Hubbard_U and Hubbard_J. This is the
> implementation most common in literature (see Liechtenstein, et al. PRB
> 1995).
> Best regards,
>
> Matteo
>
>
> Il giorno mar 4 mag 2021 alle ore 07:04 SOUMYAKANTA PANDA via users <
> users at lists.quantum-espresso.org> ha scritto:
>
>> Hi users,
>> I want to calculate the magnetic properties of a system by
>> taking
>>  Ueff = U - J value. To do this which Hubbard parameter  should i use
>> Hubbard J0 or Hubbard J, and what is the basic difference between these two
>> parameters ?
>>
>> Regards,
>> Soumyakanta Panda
>> Research Scholar
>> Nano Magnetism and Magnetic Materials Laboratory
>> IIT Bhubaneswar, India
>>
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>
>
> --
> Matteo Cococcioni
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
>

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