Dear Developers,
I am trying to study how the exciton strength evolves as a function of q.
I have 51 points in the irreducible Brillouin Zone. So, I=in order to do so, I performed a BSE computation from q=1 to q=51.
Then I sorted them according to their energy in order to distinguish bright and dark excitons.
Let's focus on the evolution of the first bright exciton. I know that its strength is normalized to the Maximum Residual Value so that it is listed as having strength 1.0
However what is strange is the following thing:
# q Maximum Residual Value
1 .69351E+00
2 .15871E+06
3 .63177E+06
....
51 .75359E+08
It seems really strange that it keeps increasing and, most strange of all, that it increases of six orders of magnitudes passing from q = 1 to q = 2
Am I doing something wrong or am I interpreting this number wrong?
Best,
Davide Romanin
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Post-doctoral fellow
Institut des NanoSciences de Paris
Sorbonne Université, CNRS
4 place Jussieu,
75252 PARIS Cedex 05
Strange behavior of exciton maximum residuals
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Strange behavior of exciton maximum residuals
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Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3955
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Strange behavior of exciton maximum residuals
Dear Davide,
which version of the code are you using?
There was a bug in the definition of the finite-q residuals as it as defined considering the q->0 limit also for finite q:
./ypp/excitons/excitons_sort_and_report.F
which has been corrected in the latest release as:
can you check if you are using a release still containing the bug?
Best,
Daniele
which version of the code are you using?
There was a bug in the definition of the finite-q residuals as it as defined considering the q->0 limit also for finite q:
./ypp/excitons/excitons_sort_and_report.F
Code: Select all
127 Residuals(:) = Residuals(:)*real(spin_occ,SP)/(2._SP*pi)**3*d3k_factor*4._SP*pi/q0_def_norm**2*HA2EV
Code: Select all
128 if(iq==1) q_norm=q0_def_norm**2
129 if(iq> 1) q_norm=iku_v_norm(BSqpts(:,iq))**2
130 Residuals(:) = Residuals(:)*real(spin_occ,SP)/(2._SP*pi)**3*d3k_factor*4._SP*pi/q_norm*HA2EV
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: Strange behavior of exciton maximum residuals
Dear Daniele,
Yes I have the 5.0.2 version
I checked and indeed the line is the one with the bug.
Should I just modify it with the new three lines you wrote?
Davide
Yes I have the 5.0.2 version
I checked and indeed the line is the one with the bug.
Should I just modify it with the new three lines you wrote?
Davide
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3955
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Strange behavior of exciton maximum residuals
Dear Davide,
yes, these are the lines, but you need to define and import from modules the desired quantities.
In general, I suggest you update to the last release, as other small bug have been fixed.
Otherwise find the patch in attachment,
Best,
Daniele
yes, these are the lines, but you need to define and import from modules the desired quantities.
In general, I suggest you update to the last release, as other small bug have been fixed.
Otherwise find the patch in attachment,
Best,
Daniele
You do not have the required permissions to view the files attached to this post.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: Strange behavior of exciton maximum residuals
Dear Daniele,
Ok thanks a lot!
Yes I will update to the new version, but it was just to do a rapid check
Best,
Davide
Ok thanks a lot!
Yes I will update to the new version, but it was just to do a rapid check
Best,
Davide
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau