Phelel params.hdf5: Difference between revisions
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{{DISPLAYTITLE:phelel_params.hdf5}} | {{DISPLAYTITLE:phelel_params.hdf5}} | ||
The [[phelel_params.hdf5]] file is used to calculate electron-phonon interactions via {{ | The [[phelel_params.hdf5]] file is used to calculate electron-phonon interactions via {{TAG|ELPH_RUN|True}}. | ||
It contains information related to the [[Forces#Force constants and phonons|interatomic force constants]] and the [[Electron-phonon potential from supercells|derivative of the Kohn-Sham potential]]. | It contains information related to the [[Forces#Force constants and phonons|interatomic force constants]] and the [[Electron-phonon potential from supercells|derivative of the Kohn-Sham potential]]. | ||
To generate the [[phelel_params.hdf5]] file, you can either use the [[Electron-phonon potential from supercells#VASP internal driver|VASP internal driver]] via {{ | To generate the [[phelel_params.hdf5]] file, you can either use the [[Electron-phonon potential from supercells#VASP internal driver|VASP internal driver]] via {{TAG|ELPH_POT_GENERATE|True}} or use VASP in combination with [https://github.com/phonopy/phelel phelel]. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|ELPH_POT_GENERATE}} | * {{TAG|ELPH_POT_GENERATE}} | ||
{{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
[[Electron-phonon potential from supercells]] | * [[Electron-phonon potential from supercells]] | ||
* [[:Category:HDF5 support | HDF5 support]] | |||
[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electron-phonon interactions]] | [[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electron-phonon interactions]] | ||
Latest revision as of 08:05, 24 October 2025
The phelel_params.hdf5 file is used to calculate electron-phonon interactions via ELPH_RUN = True.
It contains information related to the interatomic force constants and the derivative of the Kohn-Sham potential.
To generate the phelel_params.hdf5 file, you can either use the VASP internal driver via ELPH_POT_GENERATE = True or use VASP in combination with phelel.