EPW Forum

Dear Zhenbang, Thanks for your reply. Without setting `fermi_energy`, I have another question . If I want to investigate the formation of hole polarons, I wander if `num_wann` should contain only the number of valence bands. I noticed that the obtained Wannier functions correspond only to the ...

Dear developers, I am trying to calculate the formation energy of hole polarons in 3C-SiC with coarse k/q grids (e.g, nkf1=nkf2=nqf3=6x6x6). When setting ` fermi_energy ` close to Evbm, we get a formation energy of about -14.7842720 eV, but without setting `fermi_energy` , we get a value of -0 ...

Dear Jon

Thank you very much for your reply. I have successfully resolved the issue based on your suggestions.

thanks again,
Qiaolin

Dear all I do calculate the polaron via epw 5.7 with input file under the "Hands-on tutorial: Polarons" at the link below: https://epw2023.dryfta.com/74-schedule , however, the procedure gets trouble when I try to get the polaron wave function in real space (contained in file 'psir_plrn.xsf'). By ...

Hi Mr. Lee,

The version of QE and EPW I used are 6.7 and 5.3.1.
LGXKG_50.txt : https://github.com/Isabellelin/g_matric ... XKG_50.txt

Best Regards,
Qiaolin

Dear all, Recently, I try to use EPW to study transport property. The phonon dispersion with SOC agrees with the QE results, but the LO and TO frequency of G point is still denegrated. I have set " lpoar = .true. lifc = .true. asr_typ = 'crystal' " https://i.loli.net/2021/02/23/DXzlxA2b4gdsBNH.png ...

Dear H. Lee:

Thank you very much! With your help, I have got the band-resolved and mode-resolved electron self-energy

Sincerely,

QiaoLin

Dear EPW developers: I have managed to use 'iverbosity=3' to get the detailed information about electron self-energy, but when i correte the code to get much further detailed information, i find it is not inconsistent. For example: src/selfen.f90, line 338: [u ]sigmai_mode(ibnd, imode, ik + lower ...

Dear H. Lee:

Thank you very much! With your help, I have got the electron-phonon vertex |g| with SOC.

Sincerely,

QiaoLin

Dear H. Lee Thanks for your reply. According to your advice, I try to use the QE6.7( https://github.com/QEF/q-e/releases ), but when I try to use epw.x, I encounter the problems:"forrtl: severe (59): list-directed I/O syntax error, unit -131, file ../phonons_soc/save/si.dyn_q1.xm", which did not ...