I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k and face a problem that appeared sometime ago to someone else for gamma-brass, too.
The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ. It is interesting to note that it was running with some older Version of Wien2k with much more k-points and all other input unchanged (I just did not finish that calculation and don't remember which Version of Wien it was). Peter, in about July you were sending a revised lopw.f with relaxed conditions for orthogonality, unfortunatel I don't have it anymore, could you (or anyone else) send it to me that I can test wether it also solves my problem. (I have an struct file attached that was created from a P1 cif File, alternative positions for the atoms result in the same error) Ciao Gerhard ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz -------------- next part -------------- A non-text attachment was scrubbed... Name: a-Mn_test.struct Type: application/octet-stream Size: 4373 bytes Desc: a-Mn_test.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/cddd5a98/attachment.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: a-Mn_aexp.struct Type: application/octet-stream Size: 4301 bytes Desc: a-Mn_aexp.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/cddd5a98/attachment-0001.dll>