[Wannier] MoS2 bands using Wannier

[Aron Szabo]

Dear Elio,

try to exclude the bottommost two bands (that are of sulfur s character) 
and use the Mo:l=2 S:l=1 projections to capture the next 11 bands. The 
lowest 13 bands are not supposed to be entangled with the higher ones, 
so you won't need to use the disentanglement method at all. Also, make 
sure that the ab initio calculation is converged. If it is a monolayer 
then you don't need to sample the Brillouin zone along the z direction, 
but in the in-plane direction I would suggest a higher, odd number of K 
points, eg: 15x15x1 mesh.

Best,
Aron Szabo
IIS, ETH Zurich

On 06/01/2015 02:18 AM, Elio Physics wrote:
>
>
> ------------------------------------------------------------------------
> From: elio-physics at live.com
> To: yunpengwang85 at gmail.com
> Subject: RE: [Wannier] MoS2 bands using Wannier
> Date: Mon, 1 Jun 2015 03:17:47 +0300
>
> Dear Wang,
>
> I also used Mo:d and S:p as projections  but i still got the same problem.
>
> Regards
>
> Elio
> University of rondonia
> Br
>
> ------------------------------------------------------------------------
> Date: Sun, 31 May 2015 20:15:01 -0400
> Subject: Re: [Wannier] MoS2 bands using Wannier
> From: yunpengwang85 at gmail.com
> To: elio-physics at live.com
>
> The most important part in the WIN file is the projection. You should 
> use some reasonable projections. Random projections would give you 
> random things.
>
> On Sun, May 31, 2015 at 8:05 PM, Elio Physics <elio-physics at live.com 
> <mailto:elio-physics at live.com>> wrote:
>
>     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        = 400
>     dis_froz_max=-1.8
>     dis_win_max=8.5
>      guiding_centres=true
>
>     ! SYSTEM
>
>
>     begin unit_cell_cart
>     bohr
>     5.8000000 0.0000000 0.0000000
>     -2.9000000 5.0229450 0.0000000
>     0.0000000 0.0000000 58.0000000
>     end unit_cell_cart
>
>     begin atoms_frac
>     Mo       0.222222300   0.636894700 0.250005200
>     S        0.722222300   0.348218800  -0.266580000
>     S        0.722222400   0.348219400 0.766574900
>
>     end atoms_frac
>
>     begin Projections
>     random
>     end Projections
>
>
>     begin kpoint_path
>     G 0.000000  0.000000  0.000000   X 0.3333333 0.3333333 0.0000000
>     X 0.3333333 0.3333333 0.0000000  Y 0.5000000 0.0000000 0.0000000
>     Y  0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000
>     end 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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>
>
>
> -- 
> --------------------------------------------------------
> Yun-Peng Wang
> Postdoctoral Associate
> Department of Physics and the
> Quantum Theory Project
> University of Florida
> ypwang at ufl.edu <mailto:ypwang at ufl.edu>
>
>
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