Please check P.J. Webster and K.R.A. Ziebeck in Landolt-Börnstein III/19C; Springer Verlag, (1988) 1.5.5.1.2 Heusler alloys: Magnetic order page 86 chapter 1.5.5.1.2.2 Antiferromagnetic order it describes the different possibilities of antiferromagnetic order in Heusler compounds (I guess this is what you mean with " layered AFM calculation")

If you like to have the magnetic moments alligned along a certain crystallographic direction (say 111) you may want to do a calculation including spin-orbit interaction otherwise spin up / down does not have a meaning with respect to the lattice Principally you can do all that calculations also with Wien2k beside the COOHPS that are not directly implemented in Wien2k, as far as I see. Just to mention, the way TC is calculated in the Kurtulus paper is not the very best, see e.g.: Kübler, Fecher, Felser, Phys Rev B 76 (2007) 024414 or Thoene et al. J. Phys. D: Appl. Phys. 42 (2009) 084013 ) 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 Krishnaveni. S [sarathyv...@gmail.com] Gesendet: Montag, 28. September 2015 18:43 An: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Can we perform layered AFM calculations with Wien2k? Ref: Electronic Structure, Chemical Bonding, and Finite-Temperature Magnetic Properties of Full Heusler Alloys Authors: YASEMIN KURTULUS, MICHAEL GILLEßEN, RICHARD DRONSKOWSKI* DOI 10.1002/jcc.20308 online in Wiley InterScience (www.interscience.wiley.com<http://www.interscience.wiley.com>). Ref to the article (Page 93) mentioned above, I understand that one can perform layered calculation in AFM calculations. In page 93, the authors have mentioned as below: “Here, the symmetry has been slightly reduced to obtain a model in which the Mn planes can be treated separately. This particular alignment is characterized by alternating planes along (001) of spin-up and spin-down manganese moments, and the identically oriented manganese moments within each plane are coupled by the p orbitals of the Z elements. An alternative anti ferromagnetic model with alternating magnetic planes along (111) is also thinkable, but earlier total-energycalculations11 have already clarified that the (001) model is characterized by lower energies in almost all cases.” The author has specified that these calculations have been done in VASP. Can some one help me understand if it is possible to perform similar type of calculations in Wien2k? -- Thanks and regards Krishnaveni Parthasarathy 8939675012 _______________________________________________ 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