Format of the kpoints file

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Arindam Sannyal
Posts: 2
Joined: Tue Dec 27, 2022 6:53 am

Format of the kpoints file

Post by Arindam Sannyal » Tue Dec 27, 2022 7:47 am

Dear Altruists

I am new to Yambo as well as Quantum Espresso. I want to calculate the Auger recombination coefficient of GaAs materials. I am familiar with the input keywords related to kpoints for 'scf' calculations. The kpoints of my 'scf' calculation is 3*3*3 which generates 27 IBZ kpoints. But to calculate the Auger recombination coefficient I need kpoints file in the format of the attached file (kpoints.txt). I found that Yambo post processing (ypp) tool can write k-point list in a different format but I am familiar with the exact command to write the kpoints. Can you please suggest to me how to obtain the kpoints file in the attached format or explanation of each line of the attached file (kpoints.txt)?

Thank you very much for your kind consideration and time.

Sincerely
Arindam Sannyal
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Daniele Varsano
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Re: Format of the kpoints file

Post by Daniele Varsano » Wed Dec 28, 2022 7:44 am

Dear Arindam,
you can generate a ypp input file by typing:

Code: Select all

ypp -k k
next, you can choose the unit of the k points to be listed:
rlu--> reciprocal lattice units
cc--> Cartesian coordinate

from the list you should be able to generate the file you need.

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/

Arindam Sannyal
Posts: 2
Joined: Tue Dec 27, 2022 6:53 am

Re: Format of the kpoints file

Post by Arindam Sannyal » Fri Dec 30, 2022 9:18 am

Dear Daniele

Thank you very much for your kind information.

Best
Arindam

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