Dear Claudio,
Hi, I would like to simulate the SHG properties of WTe2 which is a kind of Type II Weyl Semimetals, and it will be treated as a metallic system in the simulation with Yambo because there is a small overlap of the band structure at about 0.05 eV. However, it seems that the yambo_nl will use covariant dipole methods, which is not implemented for metal.
Followings are some methods that I have tried but cannot help:
1. I used “yambo_nl -V nl” to turn off the ”UseDipoles: Use Covariant Dipoles (just for test purpose)”, in this way, the simulation can proceed but the results are totally strange.
2. I also tried to use the “occupations = fixed” instead of “smearing” to force the system to semiconductor when doing the PWSCF, it helps in monolayer structure with small k points, but it cannot work in a high convergence system and bilayer structure.
3. Moreover, I tried to use shifted k points like “14 14 1 1 1 0” in the PWSCF to get a semiconductor result. However, it cannot help in the bilayer system, and the covariant dipole method cannot implement for shifted k points as well.
Is there other method to do the SHG simulation of the metallic system?
Best Regards,
Yubei
SHG in semimetal system
Moderators: Davide Sangalli, claudio, myrta gruning
- claudio
- Posts: 464
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
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Re: SHG in semimetal system
Dear Yubei
in fact the approach implemented in Yambo does not work with metals.
There are two possibilities:
1) you can try with another code, for example 2light
https://etsf.polytechnique.fr/Software/Ab_Initio
2) I can modify yambo_nl to work with shifted grids,
and let you know
best
Claudio
in fact the approach implemented in Yambo does not work with metals.
There are two possibilities:
1) you can try with another code, for example 2light
https://etsf.polytechnique.fr/Software/Ab_Initio
2) I can modify yambo_nl to work with shifted grids,
and let you know
best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
-
- Posts: 3
- Joined: Thu May 19, 2022 6:37 am
Re: SHG in semimetal system
Dear Claudio,
Thank you very much for your suggestion.
I will try with other code first and wait for the modification of yambo_nl.
Thanks again for your help.
Best Regards,
Yubei
Thank you very much for your suggestion.
I will try with other code first and wait for the modification of yambo_nl.
Thanks again for your help.
Best Regards,
Yubei
- claudio
- Posts: 464
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
- Contact:
Re: SHG in semimetal system
Dear Yubei
you can use Yambo_nl with shifted grids
if you remove the line
call error(' Shifted grids not implemented yet in covariant dipoles ')
in the file:
src/bz_ops/k_map_nearest_by_dir.F
and then works without symmetries, namely
you put in the QE file
noinv=.true.
nosym=.true.
best
Claudio
you can use Yambo_nl with shifted grids
if you remove the line
call error(' Shifted grids not implemented yet in covariant dipoles ')
in the file:
src/bz_ops/k_map_nearest_by_dir.F
and then works without symmetries, namely
you put in the QE file
noinv=.true.
nosym=.true.
best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
-
- Posts: 3
- Joined: Thu May 19, 2022 6:37 am
Re: SHG in semimetal system
Dear Claudio,
Thank you very much for your help.
I will have a try.
Best Regards,
Yubei
Thank you very much for your help.
I will have a try.
Best Regards,
Yubei