[QE-users] lda_plus_u_kind=2

[Matteo Cococcioni]

This part of the code is still not so user-friendly (in fact still under
improvement).
yes the code recognizes all the neighbors at the same distance and puts the
same V between them. You just need to find one of them in the unit cell and
make sure that that atom (or one of its periodic replicas) belongs to the
proper star of neighbors you are treating with V.
In order to do that it might be a good idea to shift the reference atom to
the center of the cell, so you increase the chances to find one of its
neighbors in the unit cell.

HTH

Matteo

Il giorno sab 18 lug 2020 alle ore 17:38 Andrew Supka <supkaand at gmail.com>
ha scritto:

> I have been experimenting with the developers version cloned from gitlab.
> I would like to specify a hubbard V between atom1 at the edge of the unit
> cell R=[0,0,0] and a nearest neighbor, atom2, in an adjacent unit cell
> R=[0,0,1]. It appears that the code automatically finds the equivalent
> atoms to the site you put a hubbard U and applies the V to those also.
>
> I have attempted to put the V on the equivalent to atom2 in R=[0,0,0] but
> it assumes I want the V between the two atoms in R=[0,0,0].
>
> I have also tried adding the V using an index corresponding to another
> unit cell. I'm not sure how the indices for the atoms are chosen when the
> algorithm finds equivalent sites.
>
> Is there a simple way to do what I detailed above? Also if I'm way off
> please let me know.
>
> Thank you for any information you can provide.
>
> Andrew Supka
> Postdoc Physics
> Central Michigan University
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200718/d9acf216/attachment.html>