[Wannier] wannier MoS2 bands again
Elio Physics
elio-physics at live.com
Thu Jul 2 00:48:45 CEST 2015
Dear all,
I have been trying for quite some time now to reproduce electronic bands of a monolayer of MoS2 bands, but in vain. The bands I am getting are kind of "wiggly". Anyone can help me on this matter. the bands ' figure is attached and the .WIN input file is:
num_wann = 11 num_iter=300! SYSTEMexclude_bands:1,2search_shells=20
begin unit_cell_cartbohr6.0756016508 0.0003917262 0.0000000000-3.0374615776 5.2613166712 0.00000000000.0000000000 0.0000000000 57.9146940176end unit_cell_cart
begin atoms_fracMo 0.232815941 0.667313843 0.249637447S 0.756568434 0.364728921 -0.264806724S 0.756568571 0.364729538 0.764066183end atoms_frac
begin ProjectionsMo:dS:pend Projections
begin kpoint_pathG 0.000000 0.000000 0.000000 M 0.3333333 0.3333333 0.0000000M 0.3333333 0.3333333 0.0000000 K 0.5000000 0.0000000 0.0000000K 0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000end kpoint_path
! KPOINTS
mp_grid : 7 7 7begin kpoints 0.00000000 0.00000000 0.00000000 2.915452e-03 0.00000000 0.00000000 0.14285714 2.915452e-03 0.00000000 0.00000000 0.28571429 2.915452e-03 0.00000000 0.00000000 0.42857143 2.915452e-03 0.00000000 0.00000000 0.57142857 2.915452e-03 0.00000000 0.00000000 0.71428571 2.915452e-03 0.00000000 0.00000000 0.85714286 2.915452e-03 0.00000000 0.14285714 0.00000000 2.915452e-03 0.00000000 0.14285714 0.14285714 2.915452e-03........etc.
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