ELPH ISMEAR: Difference between revisions
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:Fermi-Dirac smearing (for details see {{TAG|ISMEAR}}) | :Fermi-Dirac smearing (for details see {{TAG|ISMEAR}}) | ||
;{{TAGO|ELPH_ISMEAR|-4}} | ;{{TAGO|ELPH_ISMEAR|-4}} | ||
:Tetrahedron method | :Tetrahedron method (zero temperature) (for details see {{TAG|ISMEAR}}) | ||
;{{TAGO|ELPH_ISMEAR|-5}} | ;{{TAGO|ELPH_ISMEAR|-5}} | ||
:Tetrahedron method | :Tetrahedron method (zero temperature) with Blöchl corrections (for details see {{TAG|ISMEAR}}) | ||
;{{TAGO|ELPH_ISMEAR|-14}} | ;{{TAGO|ELPH_ISMEAR|-14}} | ||
:Tetrahedron method | :Tetrahedron method (finite temperature) | ||
;{{TAGO|ELPH_ISMEAR|-15}} | ;{{TAGO|ELPH_ISMEAR|-15}} | ||
:Tetrahedron method | :Tetrahedron method (finite temperature) with Blöchl corrections | ||
==Related tags and articles== | ==Related tags and articles== | ||
Revision as of 12:31, 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 (zero temperature) (for details see ISMEAR)
ELPH_ISMEAR = -5- Tetrahedron method (zero temperature) with Blöchl corrections (for details see ISMEAR)
ELPH_ISMEAR = -14- Tetrahedron method (finite temperature)
ELPH_ISMEAR = -15- Tetrahedron method (finite temperature) with Blöchl corrections