[QE-users] lda_plus_u_kind=2

[Andrew Supka]

Thank you for the response. From looking into the code a bit it appears to
me that it generates a 3x3x3 supercell with (I am guessing) ±R in each
direction of the lattice vectors. I see that for the orginal unit cell the
indices go 1-nat but I am unsure on how the indices in the adjacent unit
cells are chosen.

Is there a part of that code that you'd suggest I check for information on
that?

Andrew Supka
Postdoc Physics
Central Michigan University


On Sat, Jul 18, 2020, 16:54 Matteo Cococcioni <matteo.cococcioni at unipv.it>
wrote:

> 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
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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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