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 <[email protected]> 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 [email protected] > 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 [email protected] <[email protected]>
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