Band structure plotting problem above E-Fermi and symmetry problem.

Posted on : February 19, 2019 (Tue) 21:38:13

by Sotirios Fragkos

Dear AkaiKKR admins,

I would like to calculate the band structure above the Fermi level over a "wide" range.
Is it possible to change the default settings?

Furthermore, when I used brvtyp = trg for a trigonal lattice, AkaiKKR "ignored" somehow its symmetry and continued the calculation like it was tetragonal. But it seems to work for brvtyp = hcp.

Also, I noticed quite a few noticeable differences in the band structures of certain materials compared to DFT/VASP.
Obviously there it's because of the different type of approximations, but I would like to know which one is more accurate.

Best regards,
Sotiris