ELPH ISMEAR: Difference between revisions
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{{DISPLAYTITLE:ELPH_ISMEAR}} | {{DISPLAYTITLE:ELPH_ISMEAR}} | ||
{{TAGDEF|ELPH_ISMEAR|[integer]|0}} | {{TAGDEF|ELPH_ISMEAR|-15 {{!}} -14 {{!}} -5 {{!}} -4 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |0}} | ||
Description: Chooses the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation. | Description: Chooses the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation. | ||
Revision as of 12:33, 19 December 2024
ELPH_ISMEAR = -15 | -14 | -5 | -4 | -1 | 0 | [integer]>0
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