3
$\begingroup$

I am doing an exercise to calculate silicon crystal mobility using quantum ESPRESSO.

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].

$\endgroup$

1 Answer 1

4
$\begingroup$
  1. You must be able to generate a uniform grid of kpoints using the utility kpoints.x that is available with the standard quantum espresso installation. This will give you a file containing the kpoints with the required symmetry.
  2. The crystal coordinates are defined in such a way that multiplying them with the cell vectors would give you the Cartesian coordinates. This the reason why crystal coordinates are in the range [0,1].
$\endgroup$
10
  • $\begingroup$ Thank you so much for your answer. Can you tell me please what should I write in the input file that i will use with kpoints.x ? $\endgroup$
    – Camilla
    Jan 18, 2023 at 21:40
  • 1
    $\begingroup$ It can be run interactively. $\endgroup$ Jan 19, 2023 at 2:19
  • 1
    $\begingroup$ @Salma, You can check this link to see how this can be done. mail-archive.com/… $\endgroup$ Jan 20, 2023 at 6:39
  • 1
    $\begingroup$ @Salma, you do not have to include them. They are generated by the kpoints.x program. And if the answer and the comments sufficiently answered your question, would you mind accepting the answer? $\endgroup$ Jan 20, 2023 at 9:12
  • 1
    $\begingroup$ I did it .Does it appear marked from your side now? (Sorry but I am new in the this website ) $\endgroup$
    – Camilla
    Jan 20, 2023 at 10:44

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .