I have used before the OPTICS code in WIEN2k to calculate magnetooptics, i.e., nondiagonal elements of optical conductivity generated in some magnetic structures by spin-orbit. Before, I used only orthorhombic symmetry or higher, and the results were in perfect agreement with the symmetry analysis and with calculations by other codes, such as VASP. My latest example was antiferromagnetics FeSb2.
Recently, I needed to do the same for a hexagonal crystal, MnTe (the structure follows). The results are patently wrong, at least if the quantization axis in .inso is defined in the lattice coordinates, as usual. Indeed, it is easy to show that a nondiagonal conductivity is not allowed if this axis is 100 (along the Mn-Mn triangle side) or 001, but is allowed in the xy channel (100=x) for 210 (perpendicular to the bond). Vasp reproduces this behavior exactly. Wien does give a zero contribution for 001, but strongly nonzero for 100. To add injustice to injury, the calculated sigma_xy is exactly 30% smaller for 010 than for 100, despite them being symmetry equivalent for a hexagonal structure. Calculations for various SOC directions suggest that the calculations are correct, but the SOC direction used internally is not the same as the one put in in the .inso file. Besides, it is unclear even how the x,y,z axes are defined in the JOINT output for a hexagonal structure, since apparently there is no such thing as a global Cartesian system in WIEN. Here is the structure: 7.840474 7.840474 12.755651 90.000000 90.000000120.000000 Te -1: X=0.00000000 Y=0.00000000 Z=0.00000000 Te -2: X=0.33333334 Y=0.66666666 Z=0.50000000 Mn up -3: X=0.66666667 Y=0.33333333 Z=0.75000000 Mn dn -4: X=0.66666667 Y=0.33333333 Z=0.25000000 P.S. I am using WIEN2k_21.1 (Release 14/4/2021) _______________________________________________ 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