EPW Forum

Dear Samuel,

Thank you for your reply! I will check the convergence.

Best
Tianshi

Dear EPW users, I find that the electron linewidth, comprising of both long-range and short-range terms, for equivalent k-points are not exactly the same. Sometimes, the difference can reach 50% in my calculation of a polar material- zinc blende GaAs. For example, the linewidth at (0, 0.02, 0) in ...

Dear Dr. Ponce,

Got you. Thanks a lot!

Tianshi

Hi Dr. Ponce, Thank you for your prompt reply. I appreciate it. You remark in the code that the short-range term still contains a linear long-range part. Does it mean that the short-range term in polar materials has the form as |g S ^2+2g L g S | where g S is the matrix elements in non-polar ...

Dear EPW users, I have a question about computing electron self-energy in polar materials. As described in the code, computing the long-range and short-range terms separately may improve convergence. To get the self-energy for each k-point, can I simply sum that from long-range and short-range terms ...

Dear Dr. Margine, Thank you very much for your prompt reply. So a smearing (degaussw) less than 1 meV is usually not needed. The degaussw and k-mesh size are correlated during the convergence test. Therefore, is it ok that I set degaussw as 1 meV and only test the size of k and q meshes? Do you have ...

Hi all, I am working on the thermal conductivity from the EPI for doped materials like the example of B-doped diamond. I would like to know the reasonable minimum degaussw. That's because I probably need a very small value since the doping move the Fermi level below VBM by only 3-100 meV. On the ...

Dear developer, I am trying to calculate electron mobility in doped materials to get a function of electron mobility with respect to carrier concentration from electron/phonon interaction. I can see two possible options: 1. Change the pseudopotential by increasing/decreasing the valence electron ...

Hi Samuel, Thank you for your reply! It is very helpful to me. I chose (0 for dis_froz_max, 10 for dis_win_max) for p-type and (10, 16) for n-type based on my understanding. The interpolated band structure doesn't have notable change. Do you think it is fine? This material is 3C-SiC. The band gap is ...

Dear users, In the diamond example, the chosen dis_froz_max and dis_win_max are 7 and 15 eV, respectively. Why do we choose the values? Why don't we choose 15eV for dis_froz_max since we are interested in the four valence band? If my nbnd=6, should I use dis_win_max=20? What about n-type diamond ...