ELPH PREPARE: Difference between revisions
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Description: Writes the potential, the force-constants and other information related to electron-phonon interactions to the {{FILE|vaspout.h5}} file. | Description: Writes the potential, the force-constants and other information related to electron-phonon interactions to the {{FILE|vaspout.h5}} file. | ||
{{Available|6.5.0}} | |||
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Latest revision as of 14:09, 17 January 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.