[gpaw-users] Electron-phonon coupling calculations

[Anastasiia Vladimirova]

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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