[QE-users] How to generate Γ-centered k-point grid ?

[NM SALMA]

Got it, thank you

________________________________
De : Paolo Giannozzi <paolo.giannozzi at uniud.it>
Envoyé : vendredi 20 janvier 2023 20:26
À : Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; NM SALMA <rose-marron2008 at hotmail.fr>
Objet : Re: [QE-users] How to generate Γ-centered k-point grid ?

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 :* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *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
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