EPW Forum

Besides, for another system, I met follwing error-end-log: Finish reading a2f file Electron-phonon coupling strength = 1.3159155 Estimated Allen-Dynes Tc = 9.718795 K for muc = 0.10000 Estimated w_log in Allen-Dynes Tc = 8.400715 meV Estimated BCS superconducting gap = 1.474002 meV Estimated Tc from ...

Dear all, When I perform a Pade calculations for my system, I found there the calculation closed with a gap closing at a low temperature. In details, the output says following: Finish reading .ephmat files a2f file is not found to estimate initial gap: calculating a2f files Finish reading a2f file ...

Dear Hitoshi, Thank for your kindly reply. The fine k-mesh I used seems too coarse, I am doing same work with a denser k grid (60*60*60), hoping better results I can obtain. Besides, the fsthick I used now is 1 eV, which induces huge computational and memory requirements. I will test the k-mesh ...

Dear all, I plottd the prefix.imag_aniso_gap0_010.00.frmsf files using the Fermisurfer program. The Fermi surface is correct, but the gap distributions don't seem right, as shown in the following figure. The fine k-mesh and q-mesh I used is 36*36*36 and 18*18*18, respectively. The EPW I used is the ...

Hi Jianguo, I think the problem comes from the fsthick. Increase the fsthick size or use etf_mem=0 in your epw input file. If that does not help, please check the q-point path that it does not have any discontinuity. Best regards, Sabya. Hi Sabya, Thanks for your kindly relpy, I will try with your ...

Hi Hari, Thanks for you kindly reply. I have checked selecq.fmt and find that it inculde all q points (total 13824 points with a 24*24*24 dense q-mesh), as shown in the following figure. Besides, I check the band structure calculated with same high symmetry path, it is consistent well with the DFT ...

Dear all, I am calculating the EPC of my system. After wannierization, I fonund a small part of phonon is too stange when I plotted the band structure and phonon, as shown in the figure below, Why it happened? BTW, the version I used is v5.8， and the dense k-mesh and q-mesh are 48*48*48 and 24*24*24, ...

Dear Hitoshi,

Thanks for your reply again.

I am testing the results at a moderate temperatureunder with different wscut, hope there will be good results.

Best & Regards,
Jianguo

Hi Hitoshi, Thanks for your reply. As you mentioned " For the first temperature point (which is considered the lowest), substitute the value outputted as 'Estimated BCS superconducting gap' as the initial value and solve the gap equation. ", I don't understand it clearly. If I transfer the Estimated ...

Dear all, Recently, I caculated the gap distribution for my system via both v5.3.1& v5.4.1. And I found two strange results as following: 1、The gaps increase with the increase of temperature within a small range, as shown in Fig.1 as attachments. Why the gap gradually increase as indecated by the r ...