Dear Prof. Peter, Gerhard and Lyudmila I little bit confused with the comments about my calculation. I actually have a semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin as UP-for both U atoms and non-for O atoms. Here I am giving the case.inst file for your consideration.
U Rn 3 5, 3,3.0 N 5, 3,0.0 N 6, 2,1.0 N 6, 2,0.0 N 7,-1,1.0 N 7,-1,1.0 N U Rn 3 5, 3,3.0 N 5, 3,0.0 N 6, 2,1.0 N 6, 2,0.0 N 7,-1,1.0 N 7,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N **** **** END of input (instgen_lapw) Please show me if this is wrong Thank you Shayam On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" <fec...@uni-mainz.de> wrote: Dear Lyudmila, that's a strange remark, it means, if I change the structure and the type of atoms the result becomes different, but it means nothing if I don't know the structure and the elements I also wonder what " ferromagnetic and nonmagnetic elements" should be and why you have a ferromagnetic order in cases where the magnetic moments have opposite signs (atoms 1/2 and 7/8 in your example). seems there is some confusion with physical concepts this is a ferrimagnet (i not o). The behaviour of the magnetic moments of alloys is very often in accordance with the so called Slater Pauling rule that is, the total moment depends on the number of valence electrons and the individual moments are adjusted to result in the correct total moment. For localized moment systems it is caused by a trapping of the Fermi energy in a minimum of the density of states for minority (or majority) electrons. Maybe this explains your observation. It's not a miracle, it's physics. 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila Dobysheva [lyuk...@mail.ru] Gesendet: Dienstag, 11. Dezember 2018 08:33 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Qestion about DOS results > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda: :MMI001: in 1=-0.00322 :MMI002: in 2= 0.71935 :MMI003: in 3=-0.00020 NM ... 10.12.2018 10:43, Peter Blaha wrote: > I don't know the details, but for me it seems very unlikely, that the > calculations are ok with these moments ..... Details are important. Once I had a study with an idea of the magnetic moment dependence on the environment. You can see result for a system with a ferromagnetic and a nonmagnetic elements. Number 3 and 4 are NM, rest are FM: :MMI001: in 1= 2.69759 :MMI002: in 2= 2.60331 :MMI003: in 3=-0.02591 NM :MMI004: in 4=-0.01019 NM :MMI005: in 5= 1.12279 :MMI006: in 6= 0.34180 :MMI007: in 7=-0.05635 <---! :MMI008: in 8=-0.07717 <---! The same structure and lattice parameter and another NM element: :MMI001: in 1= 2.21855 :MMI002: in 2= 2.07591 :MMI003: in 3=-0.00358 NM :MMI004: in 4= 0.00406 NM :MMI005: in 5= 0.66093 :MMI006: in 6=-0.08633 <---! :MMI007: in 7=-0.44927 :MMI008: in 8=-0.74394 Best regards Lyudmila Dobysheva ------------------ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) _______________________________________________ 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
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