ELPH ISMEAR: Difference between revisions

Revision as of 11:19, 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

@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:ELPH_ISMEAR}}
-{{TAGDEF|ELPH_ISMEAR|[integer]|{{TAG|ISMEAR}}}}
+{{TAGDEF|ELPH_ISMEAR|[integer]|0}}
-Description: Choose 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.
 ----
-The possible values and their meaning are documented in {{TAG|ISMEAR}}.
+{{TAG|ELPH_ISMEAR}} is very similar to {{TAG|ISMEAR}}.
-The difference between {{TAG|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 <b>k</b> points grid specified by {{FILE|KPOINTS_ELPH}}.
+The difference is that {{TAG|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 <b>k</b>-point grid specified via the {{FILE|KPOINTS_ELPH}} file.
 The chemical potential is determined for the list of temperatures {{TAG|ELPH_SELFEN_TEMPS}} and carrier concentrations specified by
 {{TAG|ELPH_SELFEN_CARRIER_DEN}} or {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}}. Alternatively, one can specify the chemical potential and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}.
+== Tag options ==
+;{{TAGO|ELPH_ISMEAR|1|op=>}}
+:Method of Methfessel-Paxton of order {{TAG|ELPH_ISMEAR}} (for details see {{TAG|ISMEAR}})
+;{{TAGO|ELPH_ISMEAR|0}}
+:Gaussian smearing (for details see {{TAG|ISMEAR}})
+;{{TAGO|ELPH_ISMEAR|-1}}
+:Fermi-Dirac smearing (for details see {{TAG|ISMEAR}})
+;{{TAGO|ELPH_ISMEAR|-4}}
+:Tetrahedron method at zero temperature (for details see {{TAG|ISMEAR}})
+;{{TAGO|ELPH_ISMEAR|-5}}
+:Tetrahedron method at zero temperature with Blöchl corrections (for details see {{TAG|ISMEAR}})
+;{{TAGO|ELPH_ISMEAR|-14}}
+:Tetrahedron method at finite temperature
+;{{TAGO|ELPH_ISMEAR|-15}}
+:Tetrahedron method at finite temperature with Blöchl corrections
+==Related tags and articles==
+{{TAG | ISMEAR}},
+{{TAG | ELPH_FERMI_NEDOS}},
+{{TAG | ELPH_SELFEN_MU}},
+{{FILE | KPOINTS_ELPH}}
+[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]