Hello Dear users. I'm using wien2k 14.2 along with w2w and wannier90. I have 2 materials: RbI and CsI with fcc and bcc structures. I have converged them with 7000 and 8000 kpoints. Now I need the M matrices along some special path's in 1BZ. I want to include 10 bands under fermi energy. But I just don't know how to define these path's of my interest and use multi band parallel transport along the path's. Which file and in which step do I have to modify?
It should be noticed that I only want overlap matrices along the path of interest I.e they are one dimentional hybrid wannier functions. Any point will be highly appreciated. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html