I would not do it with scf calculations, but using the "force theorem".
Choose a symmetry, in which both magnetization directions can be described (maybe even P1). runsp -ec 0.000001 with VERY good k-mesh (SO anisotropy is VERY sensitive to k-mesh) M in (001) in case.inso x lapwso -up x lapw2 -up -so x lapw2 -dn -so add the two "sum of eigenvalues" energies at the bottom of scf2up/dn M in (100) direction; and repeat the above steps. The difference of these energies gives you the MAE. Papers: I don't know without checking, but there should be several papers by Igor Mazin Am 24.09.2013 10:53, schrieb Madhav Ghimire:
Dear Prof. Blaha and wien users, I tried to calculate the magnetic anisotropy energy (MAE) of double-perovskites A2BB'O6 with magnetic ions in A (lanthanides) and B' (transition metals) sites. Following the definition and methods given in Phys. Rev. B 65 134422, i obtain the MAE using E=E(001)-E(100) which is un-expectedly large (~ 1.0 eV) I would be glad to get your opinion: (i) In Wien2k, Can we calculate MAE as the total energy-difference between E(easy axis magnetization) and E(hard axis) or need additional term to include (ii) Any relevant paper discussing about MAE based on Wien2k calculations Thanks Madhav Ghimire -- MANA, Nano-System Theoretical Physics Unit NIMS, Tsukuba, Japan _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
