Igor Mazin posted a bug report that the coordinates of k-points in a bandstructure calculation for a monoclinic CXZ lattice with and without spin-orbit are different.
I could verify this problem and in the present version the k-points with SO are wrong. (this concerns only the length of the different directions or the coordinates in case.spaghetti_ene). Calculations for other symmetries, ... are not concerned. I fixed the problem by modification of SRC_lapw1/prtkpt.F and SRC_spaghetti/cartco.f which means that I adjusted spaghetti to be compatible with case.outputso, (which prints the k-points in "conventional coordinates" instead of "primitive" ones, as given in case.klist), but no longer with the "old" case.output1. Thus, when you apply the change in spaghetti, you must also apply it in lapw1 and rerun the bandstructure (x lapw1 -band), since the output1 file needs to be different!! Regards -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: prtkpt.F Type: text/x-fortran Size: 8259 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/a3458229/attachment.f> -------------- next part -------------- A non-text attachment was scrubbed... Name: cartco.f Type: text/x-fortran Size: 3598 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/a3458229/attachment-0001.f>