[QE-users] DFT+U calculation and Hubbard_J0 parameter

[Matteo Cococcioni]

Dear Yuvam

please see below.


Il giorno mer 28 ott 2020 alle ore 10:58 Yuvam Bhateja <yuvamb16 at gmail.com>
ha scritto:

> Hello experts,
>
> I have been using Quantum ESPRESSO for my project and now I wanted to
> include DFT+U in my calculation.
>
> I was using lda_plus_u_kind = 0 (which only uses Hubbard_U parameter)
> along with Hubbard_J0.
> For example-
>
> lda_plus_u_kind=0
> Hubbard_U(1)=5.0
> Hubbard_J0(1)=0.48
>
> Using the above configuration my system converged perfectly.
>
> I wanted to know if I am doing something wrong here? Will the value of
> Hubbard_J0 be even considered if I am using lda_plus_u_kind=0?
>


why do you think there is something wrong?
In order to understand whether J0 makes any difference just try without it
and compare the results.



>
> I wished to replicate the results in other softwares like SIESTA which
> only uses rotationally invariant scheme (i.e., equivalent to lda_plus_u=1).
> Can I use values of U=5.0 and J=0.48 as mentioned above in other DFT codes?
>

strictly speaking they are not the same thing (unless J = J0 = 0). here is
the reference for J0: PHYSICAL REVIEW B 84, 115108 (2011). But I don't know
how similar the results would be.

HTH

Matteo




>
> Any suggestions would be very helpful.
>
> Regards
> Yuvam Bhateja
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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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