[Pw_forum] electron-phonon recovering modus
nicvok
nicvok at freenet.de
Wed Jun 4 16:51:06 CEST 2014
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
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