[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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