ELPH_SELFEN_TEMPS

   Warning: This page is under construction!
   
   This page contains information about the upcoming VASP 6.5.0 release.
   Content on this page is subject to change and may be missing important information.

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.