[Wannier] MoS2 bands using Wannier

[Elio Physics]

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
ElioUniversity of rondoniaBr

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        = 400dis_froz_max=-1.8dis_win_max=8.5 guiding_centres=true
! SYSTEM

begin unit_cell_cartbohr5.8000000 0.0000000 0.0000000-2.9000000 5.0229450 0.00000000.0000000 0.0000000 58.0000000end unit_cell_cart
begin atoms_fracMo       0.222222300   0.636894700   0.250005200S        0.722222300   0.348218800  -0.266580000S        0.722222400   0.348219400   0.766574900
end atoms_frac
begin Projectionsrandomend Projections

begin kpoint_pathG 0.000000  0.000000  0.000000   X 0.3333333 0.3333333 0.0000000X 0.3333333 0.3333333 0.0000000  Y 0.5000000 0.0000000 0.0000000Y  0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000end 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
 		 	   		   		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150601/a0d30986/attachment.html>