[Wannier] wannier MoS2 bands again

[Gibertini Marco]

Dear Elio,

it seems to me that your atomic coordinates make no sense.
There are 15 Ang of vacuum between the plane of Mo and S atoms!!
In addition, the inplane coordinates do not respect the symmetry of the 
system.

As Aron Szabo suggested already some time ago, it is not needed to 
sample the vertical direction with 7 k-points if your are studying a 
monolayer.
More in-plane k-points might be needed instead.

Hope this helps!

Kind regards,
Marco Gibertini

On 07/02/2015 12:48 AM, Elio Physics wrote:
> 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
> ! SYSTEM
> exclude_bands:1,2
> search_shells=20
>
> begin unit_cell_cart
> bohr
> 6.0756016508 0.0003917262 0.0000000000
> -3.0374615776 5.2613166712 0.0000000000
> 0.0000000000 0.0000000000 57.9146940176
> end unit_cell_cart
>
> begin atoms_frac
> Mo       0.232815941   0.667313843   0.249637447
> S        0.756568434   0.364728921  -0.264806724
> S        0.756568571   0.364729538   0.764066183
> end atoms_frac
>
> begin Projections
> Mo:d
> S:p
> end Projections
>
>
> begin kpoint_path
> G 0.000000  0.000000  0.000000   M 0.3333333 0.3333333 0.0000000
> M 0.3333333 0.3333333 0.0000000  K 0.5000000 0.0000000 0.0000000
> K  0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000
> end kpoint_path
>
>
> ! KPOINTS
>
> mp_grid : 7 7 7
> begin 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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-- 
****
Marco Gibertini
****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne

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