Dear all, a colleague of mine became aware of the fact, that an electron-phonon calculation cannot be recovered properly, if every irreducible representation is calculated separately and then is composed within a final run using the flag "recover=.true".
While it is working for phonons only, it fails for electron-phonon calculations, yielding messy matrix-elements and zero coupling strengths. Calculating the el-ph straightforward without decomposing the irreps gives correct results. We are using version 5.0.3 (aka 5.02 SVN 9656), openMPI parallelized. I am aware, that this problem was noticed before in this forum, but there wasn't an explanation. Any hint is appreciated. bests Nicki ------------------------------------------------------------- Nicki Frank Hinsche, Dr. rer. nat. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525460 ------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140604/158d6f49/attachment.html
