[Wannier] MoS2 bands using Wannier
Elio Physics
elio-physics at live.com
Mon Jun 1 02:05:50 CEST 2015
Dear All,
I am trying to obtain the band structure of MoS2 using Wannier. However the bands I am obtaining are "wiggly" and do not agree with the band structure using first principle calculations. I believe that the problem lies in the "disentanglement", projection functions parts. I tried every combination but nothing seems to work. i would appreciate any help in this matter. The bands are attached to this e-mail. The .WIN file input I am using is:
num_bands =20 num_wann = 11 num_iter = 400dis_froz_max=-1.8dis_win_max=8.5 guiding_centres=true
! SYSTEM
begin unit_cell_cartbohr5.8000000 0.0000000 0.0000000-2.9000000 5.0229450 0.00000000.0000000 0.0000000 58.0000000end unit_cell_cart
begin atoms_fracMo 0.222222300 0.636894700 0.250005200S 0.722222300 0.348218800 -0.266580000S 0.722222400 0.348219400 0.766574900
end atoms_frac
begin Projectionsrandomend Projections
begin kpoint_pathG 0.000000 0.000000 0.000000 X 0.3333333 0.3333333 0.0000000X 0.3333333 0.3333333 0.0000000 Y 0.5000000 0.0000000 0.0000000Y 0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000end kpoint_path
! KPOINTS
mp_grid : 6 6 6
begin kpoints 0.00000000 0.00000000 0.00000000 4.629630e-03 0.00000000 0.00000000 0.16666667 4.629630e-03 0.00000000 0.00000000 0.33333333 4.629630e-03 0.00000000 0.00000000 0.50000000 4.629630e-03......
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