" abinp.py phonons " and ngkpt

[lcodacal]

Hi,
I would like to test the phonon band structure convergence with ngkpt.
I would like to know if there is a way to choose the grid. It looks like that abinp.py does not take into account the ngkpt value from the input file.
Thank you for the code. It is really amazing !
All the best,
Luis

[gmatteo]

In 300166d, I've added 3 new options
to specify the smearing, the occupation scheme and the k-point sampling in terms
of kppa i.e. the number of k-points per reciprocal atoms.

The script is just wrapping the factory functions we use to generate input files
for high-throughput applications and these functions work with kppa instead of ngkpt.

For a more flexible API that allows you to build explicitly the input file, see
this notebook

[lcodacal]

Thank you very much !!! All the best, Luis Em seg, 11 de fev de 2019 às 20:23, gmatteo <notifications@github.com> escreveu:

…

In 300166d <300166d>, I've added 3 new options to specify the smearing, the occupation scheme and the k-point sampling in terms of kppa i.e. the number of k-points per reciprocal atoms. The script is just wrapping the factory functions we use to generate input files for high-throughput applications and these functions work with kppa instead of ngkpt. For a more flexible API that allows you to build explicitly the input file, see this notebook <https://nbviewer.jupyter.org/github/abinit/abitutorials/blob/master/abitutorials/dfpt/lesson_dfpt.ipynb> — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#176 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AqvVka7q1x47DFFjsYPSVpWEan8aK4K-ks5vMe1HgaJpZM4a0PBc> .