Dear QE users I'm trying to calculate electron-phonon interaction in Al (example03 in PHonon directory), Ni, Pd. Following the instruction I used, similar to example 03, 36x236x36 k-points initial scf run with la2F=.true. then 24x24x24 scf for phonon calculation and 6x6x6 points run in electron-phonon calculation input with interpolated electron-phonon. the lambda is calculated for 8 kpoints exactly like in example03.
Problems: 1) for both Ni and Pd I don't see any convergence with smearing value 2) to Al, Ni, Pd the Eliashberg function looks like series of discrete pulses with sometimes negative values. Is it possible to explain what is the reason for such unusual behaviour a2F and lambda from the information I presented? I would really appreciate any help. thank you, German German Samolyuk, Oak Ridge National Laboratory -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141002/9a24819e/attachment.html