Re: [Wien] Optimization of an spinel structure

_ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 3. November 2021 04:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Optimization of an spinel structure Trying to answer your comments;

Re: [Wien] Optimization of an spinel structure

. Saludos Pablo *De:* Wien en nombre de Fecher, Gerhard *Enviado:* martes, 2 de noviembre de 2021 05:07 a. m. *Para:* A Mailing list for WIEN2k users *Asunto:* Re: [Wien] Optimization of an spinel structure Sorry, it depends

Re: [Wien] Optimization of an spinel structure

a simplification, but the system should be cubic with the SG 227. Saludos Pablo De: Wien en nombre de Fecher, Gerhard Enviado: martes, 2 de noviembre de 2021 05:07 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Optimization of an spinel structure Sorry

Re: [Wien] Optimization of an spinel structure

n delamora [delam...@unam.mx] Gesendet: Dienstag, 2. November 2021 04:49 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Optimization of an spinel structure Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB2X4 is FCC with SG 227 A: 1/8,1/8,1/8 B: 1/2,1/2,1/2 X: x,

Re: [Wien] Optimization of an spinel structure

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Dienstag, 2. November 2021 04:49 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Optimization of an spinel structure Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB

Re: [Wien] Optimization of an spinel structure

*must have* -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Mon, Nov 1, 2021, 11:06 PM Laurence

Re: [Wien] Optimization of an spinel structure

Basicallyno! If you have constructed the AFM correctly the structure will have the symmetry of the Coulomb field, not the magnetism. You met have made a mistake. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu

[Wien] Optimization of an spinel structure

Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB2X4 is FCC with SG 227 A: 1/8,1/8,1/8 B: 1/2,1/2,1/2 X: x,x,x x~1/4 so it has 2 free parameters; 'volume' and 'x,x,x' but in my cases B is magnetic and it has antiferromagnetic coupling, B also forms the 3D