ELPH ISMEAR: Difference between revisions
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Revision as of 14:27, 18 December 2024
ELPH_ISMEAR = [integer]
Default: ELPH_ISMEAR = ISMEAR
Description: Choose the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation.
The possible values and their meaning are documented in ISMEAR. The difference between ISMEAR and this tag is that this tag refers to the step where the chemical potential is determined for the Kohn-Sham states 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.