[Wannier] MoS2 bands using Wannier
Elio Physics
elio-physics at live.com
Tue Jun 2 04:59:45 CEST 2015
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.eigError: 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
......
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--
--------------------------------------------------------
Yun-Peng Wang
Postdoctoral Associate
Department of Physics and the
Quantum Theory Project
University of Florida
ypwang at ufl.edu
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