[QE-users] Regarding exchange interaction parameter

[Matteo Cococcioni]

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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