please read Y. Yun et al; Phys Rev B 83 , 075109 (2011) the authors found a ferromagnetic state for alpha U3O8 with moment at only one of the U atoms, however, they also remarked that experiments resultes always in a paramagnetic state.
However this was for a particular structure of U3O8, and there is not only one but several, you don't ever tell which one you use ? In Yun's paper the b lattice parameter (7.2 AA) is overestimated by 10% compared to the experiment (6.7 AA), My experience tells: if one uses LDA+U, one can make everything ferromagnetic, even Alkali metals therefore you should take the comment of Laurence Marks very serious ("Also, I suggest some care with +U for f's. At least for the 4f +U over-localizes them.") PS.: you might need to create a suitable cell to check for antiferromagnetic order, as you have actually only 3 U atoms in the cell otherwise you may end up with some ferrimagnet (again i instead of o) 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 shaymlal dayananda [kcsdayana...@yahoo.com] Gesendet: Dienstag, 11. Dezember 2018 23:06 An: A. Mailing List for WIEN2k Users Betreff: [Wien] Qestion about DOS results Dear all Sorry, my reply to the original mail chain is waiting for the moderator approval! So I am sending this as a new email. ............................................................ I have actually considered hubard-U (4.5 eV is included) and spin orbital coupling also added. My structure is U3O8, case.indmc -12.0000 Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L, L1 2 1 3 index of 1st atom, number of L, L1 0 0 krad, kls case.inorb 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 3 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.3307 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.3307 0.00 U J I am having a followup question for your comments. 1. Can I conclude FM for my system? because: atom-1(uranium1) is non-magnetic, atom-2 uranium (multiplicity is 2 for this atom) has a magnetic moment of 0.71935. These two uranium has parallel magnetism. 2. This system is U3O8, (not U2O5). It has only 11 atoms in the unit cell as 1 (U), 2(U), 2(U), 3(O), 4(O), 4(O), 5 (O), 6(O), 6(O), 7(O), 7(O). With this, is this possible to accept the obtained DOS? (And do we necessarily should get different DOS for FM/AFM cases for their spin UP/DN cases? Thank you Shayam _______________________________________________ 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