[Pw_forum] electron-phonon interaction in QE 4.3
Andrea Dal Corso
dalcorso at sissa.it
Fri May 6 08:58:16 CEST 2011
Thank you for reporting this. There is a problem when the electron
phonon is compiled in serial (without the flag __PARA).
I commited the fix on the cvs version. You can take the
routine PH/elphon.f90 and recompile.
On Wed, 2011-05-04 at 22:57 -0500, Jeffrey M. McMahon wrote:
> Dear All,
> I am having an issue calculating the electron-phonon interaction in QE
> 4.3. I do not know if this is due to a bug or my build of QE (most
> likely the latter). After compiling, when I test the program example
> 07 stops with an error in al.elph.out:
> electron-phonon interaction ...
> from efermig : error # 1
> internal error, cannot bracket Ef
> It is not just example 07, but any electron-phonon calculation. All
> other tests and examples performed fine during testing. I tried
> compiling QE with Intel compilers (version 10.1, I believe) as well as
> GNU compilers, first version 4.3 and now 4.5-19.1, but the problem
> occurs in all cases. I also tried using BLAS and LAPACK as provided by
> the Intel MKL as well as the internal versions, and also FFTW3 and
> whatever is provided internally (and various combinations of the
> aforementioned). I did not experience any issues with QE 4.2.1 when
> compiled the exact same way.
> Any suggestions would be appreciated. Thanks in advance.
> Jeffrey M. McMahon
> The Institute for Condensed Matter Theory
> Department of Physics
> University of Illinois at Urbana-Champaign
> Urbana, IL 61801-3080
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Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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