EPW Forum

Posted: **Wed Nov 30, 2022 6:56 am**

Dear all,
I am a beginner of epw.x.
I encountered difficulties in running exercise 2 (SiC) in the tutorial’Electron-phonon matrix elements and coupling strength Tutorial Tue.5 Hands-on session‘.
I have successfully calculated the phonon-electron matrix element of k = 0(default),q = 0. But when I want to calculate another k point, I removed the comments on the k point in the 'sic.ephline.in'.
And I got the wrong report: 'Error in routine elphsum2 (1):kpoint not found'.
Can someone tell me the cause of the problem?

: Snipaste_2022-11-30_14-48-58.png (11.19 KiB) Viewed 4156 times

: Snipaste_2022-11-30_14-54-59.png (15.18 KiB) Viewed 4156 times

Posted: **Thu Dec 01, 2022 3:24 am**

Dear rxzh:

In this example, you can't choose an arbitrary k point; the chosen k point should be included in the irreducible BZ of the previous scf calculation.
For instance, in this example you can choose the following k point:

Code: Select all

  kx = -0.5
  ky = -1.0
  kz = 0.0

Sincerely,

H. Lee

EPW Forum

Error in routine elphsum2 (1):kpoint not found

Error in routine elphsum2 (1):kpoint not found

Re: Error in routine elphsum2 (1):kpoint not found