[Wannier] MoS2 bands using Wannier
Aron Szabo
szaboa at iis.ee.ethz.ch
Tue Jun 2 11:39:13 CEST 2015
If you have the same number of bands as Wannier function then the
disentanglement is switched off by default. So as Yunpeng wrote, use the
exclude_bands option. In your case, if you had 20 bands in the ab initio
calculation, then you should use exclude_bands = 1-2;14-20
It has to be specified when generating the projections and the overlaps
with the ab-initio code. During the wannierization this command has no
effect as far as I know.
(You might still need to explicitly specify num_bands= 11 before doing
the wannierization)
Aron
On 06/02/2015 05:04 AM, Yunpeng Wang wrote:
> to use the exclude_bands tag.
>
> On Mon, Jun 1, 2015 at 10:59 PM, Elio Physics <elio-physics at live.com
> <mailto:elio-physics at live.com>> wrote:
>
> Dear Aron,
>
> Thanks for your help. I completely agree that MoS2 does not need
> disentanglement contrary to graphene or Si for example; however I
> have been having problems switching it off. How do you switch
> disentanglement off? i tried by not specifying the windows;
> Wannier still took disentanglement into consideration.. When I
> tried not to specify the number of bands, disentanglement was only
> done; however I got another error:
>
> " param_read: mismatch in MoS2.eig
> Error: examine the output/error file for details
> "
> I a not sure how to solve this. I have not specified nbands in any
> of the scf, nscf or win files. Based on the input i provided in my
> first e-mail could you please let me know how to change the input
> so I would turn off disentanglement without further errors?
>
> Thank you in advance
>
> ------------------------------------------------------------------------
> Date: Mon, 1 Jun 2015 10:44:19 +0200
> From: szaboa at iis.ee.ethz.ch <mailto:szaboa at iis.ee.ethz.ch>
> To: wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>
> Subject: Re: [Wannier] MoS2 bands using Wannier
>
> 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 <mailto:elio-physics at live.com>
> To: yunpengwang85 at gmail.com <mailto: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 <mailto:yunpengwang85 at gmail.com>
> To: elio-physics at live.com <mailto: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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> --
> --------------------------------------------------------
> 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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