Dear All, I have changed the local rotation matrix for an atom in my system from the default found by program SYMMETRY. I have determined what I think the new L,M basis should be according to the prescription in reference Kara and Kurki-Suonio 81.
In the UG it says "Perform a run of LAPW1 and LAPW2 using the GAMMA-point only (or a complete star of another k point). In such a case, ?wrong? LM combinations must vanish." I want to check my new basis by this method. In what sense would the wrong LM vanish? Which output file would I look at? Thank you for any help, David. -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/