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