[QE-users] Electron-Phonon coupling with PAW PP

[Roman Lucrezi]

Hi everybody,

I did some tests on electron-phonon coupling with PAW PPs and QE v6.7, 
using separate ph.x runs for the phonons and the elph with trans=.false. 
and electron_phonon='simple'.
The calculation seems to work in general and gives meaningful values, 
but sometimes the elph calculation crashes while reading the 
prefix.dvscf_paw* files.
During the phonon calculation, the code creates the prefix.dvscf* and 
prefix.dvscf_paw* files for some numbers in the range of 1 to <number of 
CPUs>, but not for all of them, and so the elph calculation crashes if 
it's trying to read a file that has not been created.

My approach in this cases would be to copy the prefix.dvscf_paw1 file to 
prefix.dvscf_paw2...<number of CPUs>, because they seem to be identical.

Has anyone else experienced this behaviour? Is my approach correct?

According to the header in PHonon/PH/phonon.f90, PAWs are not supported 
for electron-phonon calculations; is that true or is the header not up 
to date?

Thanks and kind regards,
Roman Lucrezi
Institute of Theoretical and Computational Physics
Graz University of Technology, Austria

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