Dear Gerhard, Sorry for my rudeness, I did not want to offend you. What I see in the ICSD is that there is only DyPdBi reported (see below), and it is Dysprosium Palladium Bismuthide (1/1/1) There there is only one Dy in this structure, so we are talking about two different compounds. My apologies again and thanks for your reply about Hubbard U, I will look into it later. Saludos
Pablo -------------------------------------------------- *data for ICSD #616637 Coll Code 616637 Rec Date 2012/02/01 Chem Name Dysprosium Palladium Bismuthide (1/1/1) Structured Dy Pd Bi Sum Bi1 Dy1 Pd1 ANX NOP D(calc) 10.83 Title Mg Ag As - type phases in the ternary systems of rare earths with palladium and bismuth Author(s) Marazza, R.;Rossi, D.;Ferro, R. Reference Gazzetta Chimica Italiana (1980), 110, 357 Unit Cell 6.643(2) 6.643(2) 6.643(2) 90.0 90.0 90.0 Vol 293.15 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF12 Wyckoff c b a Red Cell F 4.697 4.697 4.697 60 60 60 73.288 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Atom positions estimated by editor, not refined Cell and Type only determined by the author(s). Coordinates estimated by the editor in analogy to isotypic compounds. Metals formula record: Bi Dy Pd (z = 4) F4-3M Metals structure type Ag As Mg Structure type : AlLiSi X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Bi 1 +0 4 a 0 0 0 1. 0 Dy 1 +0 4 b 0.5 0.5 0.5 1. 0 Pd 1 +0 4 c 0.25 0.25 0.25 1. 0 Std. Notes Transformation Method: Tidy Multiple transformations possible, first one selected Std. Cell 6.643 6.643 6.643 90 90 90 Std. Vol. 293.15 Std. Z 4 Std. SG F4-3M Std. Atom Atom # OX SITE x y z SOF Bi 1 +0 4 a 0 0 0 1. Dy 1 +0 4 b .5 .5 .5 1. Pd 1 +0 4 c .25 .25 .25 1. *end for ICSD #616637 ________________________________________ 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: viernes, 1 de mayo de 2015 12:50 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Position of Atoms in AFM calculation. 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." Ciao Gerhard _______________________________________________ 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