EPW Forum

Dear developers and users, I'm running latest version of EPW in qe-7.2 with PAW PPs and considering spin-orbit coupling. I have set "vdw_corr = 'dft-d'" in 'scf' and 'nscf'. The phonon calculation finishes smoothly and has no imaginary frequency. But the EPW code stops just after "Finished reading ...

Dear Hitoshi, Thank you for the suggestion. In my practice, changing the threshold even to 0.01 still cannot get rid of the error message. Finally, I get through by setting use_ws = false just as you suggested. Anyway, use_ws = false is a workaround in such situations. By the way, the variable of ...

Dear Dr. Lee, Since there are not many solutions to this problem, is it possible to put this error message at the beginning of the calculation? It's really frustrating when it CRASH after a long time calculation of epbs, which I think is the most time-consuming part in the entire EPW. Sincerely ...

Dear EPW developers, I run into a problem in graphene calculation with QE 7.1. The error occurs in routine wigner_seitzg, saying " weights do not add up to nqc1*nqc2*nqc3". The relevant code segment in subroutine wigner_seitzg is following: DO iw = 1, dims DO na = 1, dims2 tot = 0.d0 tot2 = 0.d0 DO ...

Dear H. Lee, Thanks for your detailed reply. I'm using the official EPW v5.2, not the more recent development version of EPW v5.2. As you suggest, I compare the subroutine of rgd_blk in rigid_epw.f90 in EPW v5.1 and that in EPW v5.2. Since I'm not very familiar with programming, here are two maybe ...

Dear EPW developers, I run EPW5.2(qe6.5) and EPW5.1(qe6.4.1) with the completely same input files(scf.in, nscf.in, epw.in, phonon/save) to get the e-p vertex, but the phonon frequency of two versions in output files can be very different, up to ~7cm-1(~0.9meV)at some q points. Following is the epw ...

Dear H. Lee, Thank you, sir, for your kindly reply. Yes. I checked the relevent post and the source code of io_epw.f90 and dynmat_asr.f90. Compared with old versions, QE6.5 added a subroutine "check_is_xml_file" to check either or not the file is formatted in xml. So the xml requirment is no longer ...

Dear EPW developers, Regarding lifc, the documentation says " In the case of SOC, the file must be named “ifc.q2r.xml” and be in xml format". In my SOC calculation, I didn't set the dynamical files to be in xml format by fildyn='dyn' (not fildyn='dyn.xml'), and the atomic force file is also not in th ...

Dear all, i encounter an issue when i run the latest version EPW (i.e. QE6.4.1). That is, when i use nk= 14 14 1, nq = 7 7 1, and interpolate to nkf = 30 30 1, nqf = 30 30 1, the calculation run successfully. But when i use a denser nk = 18 18 1, q = 9 9 1, and keep the interpolation unchenged(nkf ...

I compile QE-6.3 with intel2017+impi. When i run epw, i get the CRASH "Error in routine readwfc (20): error opening wfc file", and the logfile "application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7". I have done several tests: (1) I can perform pw.x and ph.x successfully in parallel. This test ...