[Wannier] MoS2 bands using Wannier

Tue Jun 2 05:04:03 CEST 2015

to use the exclude_bands tag.

On Mon, Jun 1, 2015 at 10:59 PM, Elio Physics <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
> To: 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
> 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>
> 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
> ......
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
>
> --
> --------------------------------------------------------
> Yun-Peng Wang
> Postdoctoral Associate
> Department of Physics and the
> Quantum Theory Project
> University of Florida
> ypwang at ufl.edu
>
>
> _______________________________________________
> Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
> _______________________________________________ Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>

-- 
--------------------------------------------------------
Yun-Peng Wang
Postdoctoral Associate
Department of Physics and the
Quantum Theory Project
University of Florida
ypwang at ufl.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150601/ad0403ac/attachment.html>