EPW Forum

Dear all, I try to plot the MLWFs for MgB2, by setting wdata(1) ='wannier_plot = .true.' and write_wfn=.true. in the input file. However, the program crashes. A single file named 'UNK00001.1' is created in the workdir. The error reported by the code is 'forrtl: severe (67): input statement requires ...

Dear EPW experts, I have some questions associated with the free energy calculation in EPW. What is the unit for free energy given in file YY.fe_XX? Is it Ry/Cell? According to the Eq.(46) given in CPC 209, 116-133 (2016), the free energy difference between the superconducting and normal states is p...

Dear Roxana, According to your suggestion, I have calculated the superconducting gap of MgB2 by using nswi instead of wscut. I have tried two values of nswi, i.e. 70 and 140. https://wx4.sinaimg.cn/mw690/007JBPSnly1g2jj5mjud0j316r0u0wg9.jpg https://wx2.sinaimg.cn/mw690/007JBPSnly1g2jj5okh90j316r0u07...

Dear Roxana, Thanks for your quick reply! I will try your suggestion and let you know my result. Btw, if I only want to determine the Tc, plotting MgB2.imag_aniso_gap0_XXX is enough. And performing Pade continuation is only needed to obtain the quasiparticle density of states. Am I right? Best wishe...

Dear EPW developers, Does EPW (qe-6.4.1) work well with the PBE functional? When I solve the anisotropic Eliashberg equations for MgB2 and other compounds with PBE norm-conserving PPs, several strange problems are encoutered. And I need your help. For PZ-vbc-PPs, these problems are rarely encountere...

Dear Prof. E. R. Margine, Thank you very much for your quick reply! I have tried your method as follows. The first run is done by 96 CPUs, and then I restart the calculation with previously obtained epmatwp1 file using 216 CPUs, but an error of 'forrtl: severe (174): SIGSEGV, segmentation fault occu...

Dear Prof. E. R. Margine, The number of cpu that we can used is constrained by the total number of k-points in the coarse mesh. How can we do Eliashberg calculation with large number of cpu? For example, for coarse k-mesh being 6x6x6 (totally 216 points), I want to use 1000 cpu to speed up my calcul...

Dear Samuel,

Thank you very much for your reply! In my understanding, if we only calculate the e-ph constant lambda, and
determine the superconducting Tc by Allen-Dynes formula, these two fine meshes could be uncommensurate. Am I right?

Best regards,
Miao Gao

Dear all,

As mentioned in the title, is fine k-mesh 30x30x30 with fine q-mesh 20x20x20 reasonable or not?

Best regards,
Miao Gao

Dear Samuel, I download the whole qe package from Github on 6 Auguest. The subroutine print_gkk that I used should be the lastest version. Could you share your tested input files for silicon, including pseudopotentail, scf.in, nscf.in, epw.in ,and the correct epw.out? I appreciate your help! My emai...