[Pw_forum] Advice on Electron-Phonon Calculations
Carlos Reis
carlos.loia.reis at gmail.com
Sat Jan 3 17:55:19 CET 2009
Dear pwscf users and developers,
I am using pwscf successfully. Both the serial and mpi versions work very well.
My setup is a gigabit cluster of quad-core pc's running Linux.
I am trying to setup an electron-phonon calculation for a large system with
many k-points, and I managed do take advantage of the k-point parallelization
implemented in pw.x for the nscf ground state calculation.
The calculation of the phonons in parallel also worked reasonably well
although I still
don't know how to make ph.x to write the large *.dwf and *.bar files
in the /tmp of each
node (or even if that is possible). The main problem however is that when
I activate the electron-phonon calculation (elph=.true.) I get the message:
"pools and a2F not implemented"
Is there some other way to do this electron-phonon calculation taking
advantage of
parallelization over the k-points?.
Is there a better strategy for distributing the electron-phonon
calculation among the nodes?
Any advice on this is welcome.
I would also like to congratulate the pwscf developers for their excellent work.
Best regards, Carlos.
--
Carlos Loia Reis
Centro de Física Teórica e Computacional
Complexo Interdisciplinar da Universidade de Lisboa
Av. Prof. Gama Pinto, 2
P-1649-003 Lisboa, Portugal.
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