what is the magnetic moment per Ni atom and the total magnetic moment per cell from the experiment ? (any reference available ?) what type of "magnetic" does the experiment find: ferro-, ferri-, antiferro-magnetic, spiral spin structure or any other noncollinear spin structure ?
Was your initial magnetisation set up correctly ? If your initial solution was not spin polarized and you use it for further methods, then the addition of SO (for example) will not result in a spin polarized solution. (Why should it ?) Did you try to start with a fixed spin moment calculation using the total magnetic moment per cell from the experiment ? Were the Fermi energies of the two spin channeds from this calculations close to each other, or does it need a large field to stabilize the solution ? By the way, there is no need that intermetallic compounds have both, itinerant and localized magnetism. Indeed, LDA+U does not make sense if you do not have localized electrons. 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 Tim Hackett [thackett1...@gmail.com] Gesendet: Montag, 12. Juni 2017 20:01 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Ferromagnetic compound has non-magnetic moments Dear Xavier, Thank you for your quick reply. Yes, the compound is metallic experimentally in the full temperature range from 300K to 2K. Sincerely, Tim H. On Mon, Jun 12, 2017 at 12:48 PM, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote: Dear Timothy The main problem here is that in such intermetallic compound you must have both itinerant and localized magnetisms which is not so trivial to treat from DFT and adding an Hubbard correction will not help. To my point of view the problem can be solved by looking at the experimental data to better understand which kind of magnetic properties are expected. Is the compound metallic? Best wishes Xavier Le 12/06/2017 à 18:39, Tim Hackett a écrit : Greetings Prof. Blaha and all WIEN2k community, I have a compound which consists of 29 atoms and is made up of Nb-Ni-B [Mg3Ni20B6-type, cF116, Fm•3m (No. 225)] that has been found experimentally to be magnetic. But in my WIEN2k calculations using GGA and GGA+U with and without SO coupling, I found almost zero moment on each element with all formalism. I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 k points (I also used 2000 and there is no difference) and I converged with at least 10^-6 for both energy and charge criteria. I searched extensively through the mailing list and have found no solution on this issue. Please suggest how can I improve my calculations to match the experimental finding. Best Regards- -- Timothy A. Hackett Assistant Scientist I Division of Materials Science & Engineering Ames Laboratory, Iowa State University, Ames, IA 50011 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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<mailto: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 -- Timothy A. Hackett Assistant Scientist I Division of Materials Science & Engineering Ames Laboratory, Iowa State University, Ames, IA 50011 515/724-1762 thackett1...@gmail.com<mailto:thackett1...@gmail.com> _______________________________________________ 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
