ELPH ISMEAR: Difference between revisions
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==Related tags and articles== | ==Related tags and articles== | ||
{{TAG | ISMEAR}}, | {{TAG | ISMEAR}}, | ||
{{TAG | ELPH_SELFEN_MU}}, | {{TAG | ELPH_SELFEN_MU}}, | ||
{{FILE | KPOINTS_ELPH}} | {{FILE | KPOINTS_ELPH}} | ||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Revision as of 12:30, 19 December 2024
ELPH_ISMEAR = [integer]
Default: ELPH_ISMEAR = 0
Description: Chooses the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation.
ELPH_ISMEAR is very similar to ISMEAR. The difference is that ELPH_ISMEAR is used to determine the chemical potential in the context of electron-phonon calculation. The Kohn-Sham states for which to calculate the chemical potential correspond to the k-point grid specified via the KPOINTS_ELPH file.
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.
Tag options
ELPH_ISMEAR > 1- Method of Methfessel-Paxton of order ELPH_ISMEAR (for details see ISMEAR)
ELPH_ISMEAR = 0- Gaussian smearing (for details see ISMEAR)
ELPH_ISMEAR = -1- Fermi-Dirac smearing (for details see ISMEAR)
ELPH_ISMEAR = -4- Tetrahedron method at zero temperature (for details see ISMEAR)
ELPH_ISMEAR = -5- Tetrahedron method at zero temperature with Blöchl corrections (for details see ISMEAR)
ELPH_ISMEAR = -14- Tetrahedron method at finite temperature
ELPH_ISMEAR = -15- Tetrahedron method at finite temperature with Blöchl corrections