EPW Forum

Hi Felix, The velocity is in Atomic Rydberg Units, "Ry*Bohr/hbar". However, in Atomic Rydberg Units, Bohr = 1 and hbar = 1, thus in order to convert velocity in "IBTEvel_sup.fmt" to SI units, you need to multiply with "factor = Ry*Bohr/hbar", where Ry, Bohr and hbar are all in SI units. Best, V.-A.

Hi Mishchenko, The velocity is in Atomic Rydberg Units, "Ry*Bohr/hbar". However, in Atomic Rydberg Units, Bohr = 1 and hbar = 1, thus to convert velocity in "IBTEvel_sup.fmt" to SI units, you need to multiply with "factor = Ry*Bohr/hbar", where Ry, Bohr and hbar are all in SI units. V.-A.

Hi Samuel, The problem might be at EPW version. I used EPW copied from School on Electron-Phonon Physics from First Principles in Trieste, Italy (2018). I tried to print |g| and epmatf and they were NaN. But when I rerun everything with qe-6.2 and EPW integrated there, the NaN errors went away ...

Hi Samuel, Factually, the scissor shift is just working for indirect optical absorption computation. But I modified the source code of EPW and it's active for electron-phonon self-energy as well. However, I still got the same problem: NaN for both electron & phonon self-energy. I plotted the ...

Hi all, I am computing electron self-energy for a narrow gap semiconductor (~0.25 eV) and get NaN error. I checked Wannier interpolation and phonon running and they're converged. I also tried to set eptemp very low at 10 K but seeing the same problem. One thing I couldn't understand is that even I ...