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abinit / abipy

Open-source library for analyzing the results produced by ABINIT
http://abinit.github.io/abipy
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" abinp.py phonons " and ngkpt #176

Closed lcodacal closed 3 years ago

lcodacal commented 5 years ago

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 commented 5 years ago

In 300166de787fe772991df632c2d0f351ce4322bf, 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 commented 5 years ago

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 https://github.com/abinit/abipy/commit/300166de787fe772991df632c2d0f351ce4322bf, 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

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