Could it be that you have a local rotation matrix with 45 degree rotation ?
Am 16.12.2016 um 12:05 schrieb Pavel Ondračka:
Dear Wien2k mailing list, is it possible that the there are switched dxy and dx2y2 components for ISPLIT=-2? The case.qtl shows "tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3" However when I use this to check the splitting of d orbitals in octahedral crystal field I get actually the dx2y2 at low energy and dxy at high energy (the dz2 and dxz+dyz are as expected). Also the manual shows the ordering as "d-z2, d-x2y2, d-xy, (d-xz,d-yz)" so I believe the ordering of the components as written in the case.qtl field is wrong. BTW this is with the 16 version. Best regards Pavel _______________________________________________ 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ 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
