Dear Wien users,
I'm trying to calculate the optical properties with spin polarization and with introducing the local orbital. The run has just finished without any problems for all the steps but the output case.mat_diag has NaN column values for all energies. I was changed the emin and emax energies and also APW+lo to LAPW+lo but this problem not dissipate, Knowing that the run without spin orbit work well. We are using: P4 with 2Gb RAM and 3.4 GHz processor OS: fedora 5 and debian 5 the fortran Compilers: Intel 9 (wien2k v8) Intel 11 (wien2k v9.2) A. Hamidani Physics Laboratory at Guelma Faculty of Sciences and Engineering University of Guelma, P.O. Box 401, Guelma 24000, Algeria -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100303/981bf3ab/attachment.htm>