Error in routine elphsum2 (1):kpoint not found

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rxzh
Posts: 1
Joined: Tue Nov 29, 2022 11:38 am
Affiliation: Phd of Cityu

Error in routine elphsum2 (1):kpoint not found

Post by rxzh »

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?

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hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

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

Post by hlee »

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

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