Phelel params.hdf5: Difference between revisions
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{{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|ELPH_POT_GENERATE|True}} or use VASP in combination with [https://github.com/phonopy/phelel phelel]. | 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]. | ||
Revision as of 14:33, 18 December 2024
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.