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[ ?
How to generate k-point grid ?
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How to generate k-point grid ?
Salma NAIMI
PhD student
Mohamed 5 university-Rabat
PhD student
Mohamed 5 university-Rabat
- Daniele Varsano
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Re: How to generate k-point grid ?
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.
Best,
Daniele
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.
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/