How to generate k-point grid ?

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How to generate k-point grid ?

Post by Peace » Wed Jan 18, 2023 12:24 pm

I am doing an exercise to calculate silicon crystal mobility using quantum ESPRESSO (I found this exercice in one of Quantum ESPRESSO`s tutorials in 2018. It`s the exercice number 2 in the attached file (step 5)).

I'm in a step where i should do a non self-consistent calculation on a 6x6x6 uniform and Γ-centered k-point grid with crystal coordinates in the interval [0,1[.

But i don't know how to generate this grid. Can anyone help me please (I didn't find any tutorial about how to that in the web)?

I want to know also why they chose the interval [0,1[ ?
PhD student
Mohamed 5 university-Rabat

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Daniele Varsano
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Re: How to generate k-point grid ?

Post by Daniele Varsano » Wed Jan 18, 2023 5:26 pm

Dear Peace,

please sign your post with your name and affiliation, this is a rule of the forum. You can do once for all by filling the signature in your user profile.

This is a question related to quantum ESPRESSO and not Yambo so I suggest you to write to the QE mailing list.

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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