Dear Pablo you are wrong Below you find that Murugan uses for the AFM set up
Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . put it in space group 216 and use XCrysden to see the result, it is NOT DyPdSb try what happens if you don't name Dy 1 and 2 but leave it open in the structure generator I think the symmetry will be changed to F m-3m (225) instead of F -43m (216). For an so called half-Heusler structure you will find different types of AFM order that are described in different space groups (or say better that result in diferent symmetries) fort example if Nd is the atom where the magnetic moments couple antiferromagnetically than you may have AFM-I ==> P -4m2 (113) AFM-II ==> R 3m (160) AFM-III ==> I -42d (122) Now, before asking what is the correct structure, one needs to think about what one likes to do. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Donnerstag, 30. April 2015 17:31 An: A Mailing list for WIEN2k users Cc: gtavizon Betreff: Re: [Wien] Position of Atoms in AFM calculation. Gerhard, No, Murugan is right, it is DyPdBi Although I found in the structure base "find it" a=b=c=6.643 Dy: 0,0,0 Pd: 3/4,3/4,3/4 Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4 In terms of frustration this difference does not make a difference, since Bi is magnetically "neutral". Saludos Pablo ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> Enviado: jueves, 30 de abril de 2015 10:05 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Position of Atoms in AFM calculation. No. its wrong now you have Dy2PdBi instead of DyPdBi you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 30. April 2015 15:42 An: A Mailing list for WIEN2k users Betreff: [Wien] Position of Atoms in AFM calculation. Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS. Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO. In my structure file for AFM calculation the position of each compound is as follows Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions. some one please confirm or correct me. Thanks in advance. 9 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html