ELPH_POT_GENERATE

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ELPH_POT_GENERATE = [logical]
Default: ELPH_POT_GENERATE = False 

Description: Calculates the electron-phonon potential from finite atomic displacements.

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.

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

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