EPW Forum

Dear Dr. Samuel Ponc,
I am having just one more query, if I use random grid here then just I need to give value in the card rand_nq, rand_nk but how can I define weights there.This will simply be rand_nq=10000 etc.Please suggest.

Thanks and regards,
Anindya Bose

Dear Dr Roxana Margine, I am not getting the correct mobility by taking this G centered mesh, can you please suggest me what should I choose here? Do I need to take fine grids(nkf,nqf) instead of filkf & filqf or random grid to achieve the convergence in mobility values?I am getting large values of ...

Dear Dr. Samuel Ponc ,
Can you please put your valuable comment on that.

Thanks and regards,
Anindya Bose

Dear Experts, I am trying to calculate mobility of GaN using epw and I am just following the silicon example of epw school 2018.In the space of filkf and filqf ,I have uploaded the file containing BZ crystal coordinates is shown below, kpt.txt 105 crystal 0.00 0.00 0.00 0.00952380952 0.09 0.00 0.00 ...

Dear Experts, I am following the tutorial of epw school 2018 for the calculation of mobility and I am having a few queries, 1.Can I use random grids or fine grids instead of filkf & filqf to compute the mobility in epw1 and epw2 file? 2.Apart from the difference wrt epw1.in, other parameters (like ...

Dear Max and EPW experts, Here I have uploaded the eliashberg function plot of graphene;link: m . It is showing very high peaks with degaussw=0.05 & degaussq=0.25.I don't understand how to reduce those values.What should I do here?Should I reduce degaussw/degaussq/both of these to obtain the ...

Dear Max,
I am already having 2D data's(nscf and phonon), my question was about the 2D features or commands in epw.Epw worKs perfectly for bulk materials.But for 2D , it is showing some issues.

Thanks and regards,
Anindya Bose

Dear Experts, I have resolved this band gap issue by slightly changing my projection.Now everything looks good.I am having one more query.I am trying to calculate the a2f of silicon.I can notice that by keeping a fixed fine k and q grid if I increase degaussw and degaussq then only I am getting ...

Dear Experts, I am running epw for bulk silicon just for testing, I have taken 8 wannier functions and proj(1)='si:sp3' in my calculation,however I am getting a large band gap here.My DFT bandgap is 0.62eV but in silicon_band.dat (from epw) the bandgap I am getting is 1.8 eV nearly.As I found 8 ...

Dear Experts,
How can I compute epw of a 2D material?Is there any special card,which is nedded to compute phenomenon like electron phonon coupling strength,a2f, mobility etc of 2D materials.

Thanks and regards,
Anindya Bose