EPW Forum

Dear al7: First, I assume that you are performing spin-unpolarized calculation. I think that your chosen projections are not consistent with the number of Wannier functions. (from your *.win file) begin projections S:sp end projections num_wann = 18 Do you really want to use the sp hybrid orbital fo...

Dear Hao Zhang: (from your ph.in) ... start_q=1, last_q=1, ... It seems that you split phonon calculations. Could you confirm that you correctly collected relevant phonon outputs in the save folder? In addition, could you provide log files generated from your job submission? Sincerely, H. Lee

Dear Showkat: It is natural that you can achieve the good interpolation quality when using large number of k points in nscf calculations. You have to achieve the good interpolation quality even when using coarse grids and it can be done if you construct good (well localized, etc.) Wannier functions....

Dear al7:

Could you show me your epw.in, epw.out and generated *.win and *.wout files?

Sincerely,

H. Lee

Dear mirshowkat07:

In addition to Hari's answer, I would like to ask you to check the wout files generated after Wannierization; you can get the hints on what is going on.

Sincerely,

H. Lee

Dear Ying Chen:

Can calculations of electron transport properties such as electron scattering rate and mobility based on the temperature-dependent band structure be implemented in EPW?

No, they are not implemented.

Sincerely,

H. Lee

Dear Nik: Thank you for your post. We are aware of some of these cases and we are preparing the new release with many number of changes in the code. But, if you provide log files which show in detail the OOB errors and let me know your environments such as compilers, libraries, etc., it helps much. ...

Dear Showkat:

Negative phonon frequencies and additionally all phonon frequencies smaller than the value specified with eps_acustic (https://docs.epw-code.org/doc/Inputs.html#eps-acustic) are ignored in electron-phonon calculations.

Sincerely,

H. Lee

Dear zhaoyi zhu: Parallel version (MPI & OpenMP), running on 128 processor cores Number of MPI processes: 4 Threads/MPI process: 32 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Fft bands division: nmany = 1 It seems to me that you did the following: export O...

Dear darjeeling: At first, I thought -3xx was -E3xx. What I doubt is that when vkk^2 is a combination of -E0x and -3xx of vkk, there are parts that become -3xx. As I said, I think that -3xx means E-3xx, that is, 10^(-3xx). In addition, I think that instead of the subroutine of selfen_elec_q, you had...