ELPH POT GENERATE: Difference between revisions
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Description: Calculates the electron-phonon potential from finite atomic displacements. | Description: Calculates the electron-phonon potential from finite atomic displacements. | ||
{{Available|6.5.0}} | |||
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Revision as of 14:23, 17 January 2025
ELPH_POT_GENERATE = [logical]
Default: ELPH_POT_GENERATE = False
Description: Calculates the electron-phonon potential from finite atomic displacements.
| Mind: Available as of VASP 6.5.0 |
The computation of the electron-phonon potential requires atomic displacements in a supercell.
In addition to setting ELPH_POT_GENERATE = True, it is necessary to set IBRION = 6 to activate the finite-difference routines.
Mind: We currently do not support all symmetry operations when considering the atomic displacements for ELPH_POT_GENERATE = True. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using IBRION = 6.
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The results of this finite-difference calculation are written to the phelel_params.hdf5 file.
Related tags and articles
ELPH_POT_LATTICE, ELPH_POT_FFT_MESH, IBRION, phelel_params.hdf5