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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