Dear Majid, In addition to Peter's comment, I would note that it might be easier to start with a non-shifted (Gamma centered) k mesh. Then the Gamma point is always the 1st one.
Here is the case.klist_band used in the paper -100 0 0 1520 2.0 -80 0 0 1520 2.0 -60 0 0 1520 2.0 -50 0 0 1520 2.0 -40 0 0 1520 2.0 -30 0 0 1520 2.0 -25 0 0 1520 2.0 -20 0 0 1520 2.0 -15 0 0 1520 2.0 -10 0 0 1520 2.0 -7 0 0 1520 2.0 -4 0 0 1520 2.0 GAMMA 0 0 0 1520 2.0 4 0 0 1520 2.0 7 0 0 1520 2.0 10 0 0 1520 2.0 15 0 0 1520 2.0 20 0 0 1520 2.0 25 0 0 1520 2.0 30 0 0 1520 2.0 40 0 0 1520 2.0 50 0 0 1520 2.0 60 0 0 1520 2.0 80 0 0 1520 2.0 100 0 0 1520 2.0 END Its main purpose was to check our perturbation theory result vs band curvature fitting. It just happens to be that the Gamma point is #13 in that list. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html