[Wannier] Bands plot Wannier MoS2

[Elio Physics]

Dear all,


I am trying to reproduce the band structure of 2D MoS2. i have successfully reproduced it using a PBE pseudo potential. I am however having some problems with LDA pp. The input is the same, apart from the lattice parameter and the atomic poistions of course.  However I am getting wiggles and bad band structure. The input file for the "LDA" pp is: (only 11 bands are included and 9 are excluded out of 20). Thre is no disentanglement, same as the pbe input case.


num_wann =  11
num_iter=300
num_bands=11
! SYSTEM
exclude_bands:1,2,14,15,16,17,18,19,20
search_shells=20

begin unit_cell_cart
bohr
 5.82107000 0.00000000 0.00000000
-2.91053500 5.04119214675  0.00000000
 0.000000000 0.00000000 37.83695500
end unit_cell_cart

begin atoms_frac
Mo       0.333333333   0.666666666   0.250000027
S        0.666666666   0.333333333   0.328587523
S        0.666666666   0.333333333   0.171412450
end atoms_frac

begin Projections
Mo:d
S:p
end Projections


begin kpoint_path
G 0.000000  0.000000  0.000000  M 0.50000 0.0000 0.0000000
M 0.500000  0.000000  0.000000  K 0.666666 -0.333333 0.0000000
K 0.666666   -0.333333   0.000000  G 0.00000 0.0000 0.0000000
end kpoint_path


! KPOINTS

mp_grid : 8 8 8
begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.12500000
  0.00000000  0.00000000  0.25000000
  0.00000000  0.00000000  0.37500000
  0.00000000  0.00000000  0.50000000
  0.00000000  0.00000000  0.62500000
  0.00000000  0.00000000  0.75000000
  0.00000000  0.00000000  0.87500000
  0.00000000  0.12500000  0.00000000
  0.00000000  0.12500000  0.12500000
  0.00000000  0.12500000  0.25000000
.

.

.

.

.

.

I am not sure why this is happening. Any help would be appreciated.

Regards

Elio

Univ of Rondonia,

Brazil

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