[gpaw-users] Electron-phonon coupling calculations

[Robert Warmbier]

Dear Anastasiia,

That's not supposed to happen. Hm. Can you narrow down, whether you have NaNs already in previous steps? And can you let me know which version of GPAW you're using, so that I can try to reproduce?

Cheers
Robert

From: gpaw-users <gpaw-users-bounces at listserv.fysik.dtu.dk> On Behalf Of Anastasiia Vladimirova via gpaw-users
Sent: Monday, August 5, 2024 11:54 AM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] Electron-phonon coupling calculations

Dear Community,


I am using the GPAW tutorial (Electron-phonon coupling - GPAW (dtu.dk)<https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/vibrational/elph/elph.html>) for calculating electron-phonon interactions, I want to obtain the coupling constant for q vector values coinciding with the k vector values from the scf cycle, So in the code I use:

g_sqklnn = elph.bloch_matrix(calc,
                             savetofile=True, prefactor=False)

instead of:

q = [[0., 0., 0.], [1. / 11., 1. / 11., 1. / 11.]]
g_sqklnn = elph.bloch_matrix(calc, k_qc=q,

                             savetofile=True, prefactor=False)

In the end I get g_sqklnn matrix, but some of the its matrix elements are equal to NAN, what is the reason for it and how to fix it?

Thanks a lot for your help.


Best regards,
Anastasiia Vladimirova




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