There is an auxiliary code "kpoints.x" that generates k-points grids
Paolo
On 18/01/2023 14:34, NM SALMA wrote:
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*De :* NM SALMA
*Envoyé :* mercredi 18 janvier 2023 13:22
*À :* [email protected] <[email protected]>
*Objet :* How to generate Γ-centered k-point grid ?
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[ ?
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
