Phelel params.hdf5: Difference between revisions
(Create phelel_params page) |
|||
(5 intermediate revisions by the same user not shown) | |||
Line 1: | Line 1: | ||
{{DISPLAYTITLE:phelel_params.hdf5}} | {{DISPLAYTITLE:phelel_params.hdf5}} | ||
The [[phelel_params.hdf5]] is used to calculate electron-phonon interactions via {{TAGO|ELPH_RUN|True}}. | The [[phelel_params.hdf5]] file is used to calculate electron-phonon interactions via {{TAGO|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 {{TAGO| | To generate the [[phelel_params.hdf5]] file, you can either use the [[Electron-phonon potential from supercells#VASP internal driver|VASP internal driver]] via {{TAGO|ELPH_POT_GENERATE|True}} or use VASP in combination with [https://github.com/phonopy/phelel phelel]. | ||
== Related tags and articles == | |||
* {{TAG|ELPH_POT_GENERATE}} | |||
* {{TAG|ELPH_RUN}} | |||
* [[Electron-phonon potential from supercells]] | |||
[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electron-phonon interactions]] |
Latest revision as of 10:08, 22 January 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.