[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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