[Wien] KP in mstar output files

[Rubel, Oleg]

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: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster