[QE-users] lda_plus_u_kind=2

[Andrew Supka]

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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