ELPH PREPARE: Difference between revisions
(Add availability notice) |
No edit summary |
||
| Line 9: | Line 9: | ||
In order to calculate electron-phonon interactions, one must first [[Electron-phonon potential from supercells|perform finite-difference calculations in the supercell]] and generate the {{FILE|phelel_params.hdf5}} file. | In order to calculate electron-phonon interactions, one must first [[Electron-phonon potential from supercells|perform finite-difference calculations in the supercell]] and generate the {{FILE|phelel_params.hdf5}} file. | ||
To do this using [https://github.com/phonopy/phelel phelel], it is necessary to provide additional supercell information to phelel. | To do this using [https://github.com/phonopy/phelel phelel], it is necessary to provide additional supercell information to phelel. | ||
This is accomplished by setting {{ | This is accomplished by setting {{TAG|ELPH_PREPARE|True}} in each involved supercell calculation. | ||
Afterwards, phelel can be used to calculate the required derivatives and produce the {{FILE|phelel_params.hdf5}} file. | Afterwards, phelel can be used to calculate the required derivatives and produce the {{FILE|phelel_params.hdf5}} file. | ||
For further information on this workflow, please consult the online documentation of [https://github.com/phonopy/phelel phelel]. | For further information on this workflow, please consult the online documentation of [https://github.com/phonopy/phelel phelel]. | ||
Latest revision as of 08:09, 24 October 2025
ELPH_PREPARE = [logical]
Default: ELPH_PREPARE = .FALSE.
Description: Writes the potential, the force-constants and other information related to electron-phonon interactions to the vaspout.h5 file.
| Mind: Available as of VASP 6.5.0 |
In order to calculate electron-phonon interactions, one must first perform finite-difference calculations in the supercell and generate the phelel_params.hdf5 file.
To do this using phelel, it is necessary to provide additional supercell information to phelel.
This is accomplished by setting ELPH_PREPARE = True in each involved supercell calculation.
Afterwards, phelel can be used to calculate the required derivatives and produce the phelel_params.hdf5 file.
For further information on this workflow, please consult the online documentation of phelel.