Hello Krishnaveni Parthasarathy

`Yes you can - though admittedly I did not look up your reference, and I`

`might misinterprete your idea of 'layered AFM'. And I suppose you`

`consider collinear magnetic moments. If that is not the case you might`

`look into the (unsupported) WienNCM.`

In general, study the UG, especially the chapters on AFM calculations.

`You can think of any collinear AFM as ferromagnetic layers stacked along`

`one particular crystalographic direction, the direction to the nearest`

`antiparallel neighbor. For calculations with Wien2k you need a .strcut`

`with a unit cell that has at least two magnetic atoms along that`

`direction (perhaps from supercell if the crystalografic primitve cell is`

`not large enough).`

`Since you want them to be magnetically inequivalent the two have to be`

`on inequievalent crystalografic sites. If they are on crystalografic`

`equivalent positions you have to split the position and number the atoms`

`to tell Wien2k that they are not same (perhaps Mn1 and Mn2). Note that`

`this results in a different symmetry of your structure.`

`If you want to compare total energies for different magnetic structures`

`be careful to calculate all of them on the same crystalographic unit`

`cell, changing only in the initialization which magnetic atom belongs to`

`the group pointing 'up' and which one to the group pointing 'down'. If`

`you have, for example, constructed a supercell with four inequivalent`

`Mn-sites Mn1 .. Mn4, you can calculate AFM structures corresponding to`

`Mn1, Mn2 up and Mn3, Mn4 down, or Mn1,3 up and Mn2,4 down, or ... This`

`will correspond to ferromagnetic layers of Mn1, Mn2 stacked with`

`antiparallel ferromagnetic layers Mn3,4, or ferromagnetic layers of`

`Mn1,3 ... Not all of these arrangements are necessarily different. If`

`the direction Mn1 - Mn2 is symmetry related to the one Mn1-Mn3 in the`

`underlying crystalografic lattice, then there is no need to calculate`

`with the stacking in these two equivalent directions. And obviously, for`

`a complicated AF wave vector (the direction of the stacking), you will`

`need large supercells so think, before you start.`

Good luck, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 28.09.2015 18:43, schrieb Krishnaveni. S:

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 [1]). 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 Links: ------ [1] http://www.interscience.wiley.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

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