Electronic bandstructure - zoom on the conduction band minimum
Electronic bandstructure - zoom on the valence band maximum(the bands are not shifted by the fermi energy). The 3rd and 4th bands are not completely degenerated.
Details of the wannierization
wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max = 17
dis_froz_max= 9
proj(1) = 'Si:sp3'
nk1 = 12
nk2 = 12
nk3 = 12
nq1 = 6
nq2 = 6
nq3 = 6
Phonon bandstructure
How to solve the problem
try to get a better Wannier interpolation. The use of a denser k-point grid, the wannier input variables site_symmetry and symmetrize_eps might be useful, or change the projections, etc.
if you cannot obtain a better Wannier interpolation, increase the degeneracy criterion in print_gkk
modify the print_gkk routine to do the averages with your knowledge of the bandstructure
Final result
Here is the result with the correct Wannierization:
Details of the wannierization
wannierize = .true. num_iter = 1000 iprint = 2 dis_win_max = 17 dis_froz_max= 9 proj(1) = 'Si:sp3' nk1 = 12 nk2 = 12 nk3 = 12 nq1 = 6 nq2 = 6 nq3 = 6How to solve the problem
Final result