How to output the full K points in 1st BZ?

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plasmon
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How to output the full K points in 1st BZ?

Post by plasmon » Tue Jun 09, 2020 9:38 am

Dear Developers,

We are using YAMBO to calculate the contributions of a series of Electron-Hole pairs to some specific exciton. But the output file just lists the Electron-Hole pairs with the K points symmetrized by the crystal symmetry. Is it possible to output the full K points in the 1st BZ without symmetrization? Thank you!

Best regards,
Hao Zhang
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Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/

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Daniele Varsano
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Re: How to output the full K points in 1st BZ?

Post by Daniele Varsano » Tue Jun 09, 2020 4:25 pm

Dear Hao Zhang,

You cannot access directly the full BZ, anyway in the output you have the k in the IBZ and the symmetry index.
The corresponding symmetry operations are reported at the beginning of the report so you need jut to apply the simmetry operations to the specific k point in the IBZ.

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/

plasmon
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Re: How to output the full K points in 1st BZ?

Post by plasmon » Sat Jun 13, 2020 8:01 am

Dear Daniele,

Thank you! When calculating the lifetime for excitons, the output includes 'Kv-q ibz Symm_kv'. What is the difference between 'Kv-q ibz' and 'Symm_kv'?

Hao
Daniele Varsano wrote: Tue Jun 09, 2020 4:25 pm Dear Hao Zhang,

You cannot access directly the full BZ, anyway in the output you have the k in the IBZ and the symmetry index.
The corresponding symmetry operations are reported at the beginning of the report so you need jut to apply the simmetry operations to the specific k point in the IBZ.

Best,
Daniele
You do not have the required permissions to view the files attached to this post.
Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/

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Daniele Varsano
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Re: How to output the full K points in 1st BZ?

Post by Daniele Varsano » Sat Jun 13, 2020 9:33 am

Dear Hao,
in your attachment, I can see an input/output for a real-axis GW calculation which contains quasi-particle lifetime.
In the results of the BSE diagonalization o*weight you have the excitonic wavefunction defined as i.e.
|exc>=\sum_cvk Avck \psi_ck(r_e)\psi_vk(r_h)

where r_e and r_h are electron and hole positions. Acvk the eigenvector of the BSE (|Acvk|^2 is the weight).
In the output:
(Kv-q ibz , Symm_kv ) provides you the K point in the BZ as kin in the IBZ and its associated symmetry. Note that transferred momentum (q) is zero.
The output is thought also for considering finite momentum BSE that at the moment it is not included in the GPL release of the code.

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/

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claudio
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Re: How to output the full K points in 1st BZ?

Post by claudio » Sun Jun 14, 2020 9:29 am

Dear Hao

you can have a look at this script that projects the electron-hole contribution
along with the band structure. I think you can change the script to project
the electron-hole contribution on any k-point you like.

http://www.yambo-code.org/wiki/index.ph ... ocal_space

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

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