ELPH SELFEN TEMPS: Difference between revisions
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Latest revision as of 14:28, 18 December 2024
ELPH_SELFEN_TEMPS = [real array]
Default: ELPH_SELFEN_TEMPS = 0 100 200 300 400 500
Description: list of temperatures for which to compute the electron self-energy due to electron-phonon coupling.
This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a transport calculation.
While ISMEAR refers to the occupation factors used in the self-consistent cycle for the k points specified by the KPOINTS file, this tag refers to the determination of the chemical potential for the Kohn-Sham states computed with the converged charge density on a k points grid specified by KPOINTS_ELPH.
The chemical potential is determined for the list of temperatures ELPH_SELFEN_TEMPS and carrier concentrations specified by ELPH_SELFEN_CARRIER_DEN or ELPH_SELFEN_CARRIER_PER_CELL. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.