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ELPH SELFEN CARRIER DEN RANGE: Difference between revisions

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* {{TAG|NELECT}}
* {{TAG|NELECT}}


[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]
<!--[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]-->

Revision as of 14:14, 16 October 2025

ELPH_SELFEN_CARRIER_DEN_RANGE = [real array] 

Description: List of the range of carrier density (in [math]\displaystyle{ cm^{-3} }[/math]) at which to compute the phonon-mediated electron self-energy and transport coefficients.

Mind: Available as of VASP 6.5.2

From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of NELECT and the chemical potential computed. A range of carrier densities can be defined using ELPH_SELFEN_CARRIER_DEN_RANGE = l u n, where:

  • l is the lower limit of the carrier density range.
  • u is the upper limit of the carrier density range.
  • n is the number of steps between the two limits.
Important: When l or u is set to positive, electrons are added, i.e., n-doping. When l or u is set to negative, electrons are removed from (holes are added to) the system, i.e., p-doping.

For example, ELPH_SELFEN_CARRIER_DEN_RANGE = -1e20 1e20 3 would create a list of 3 points producing densities of: 

elph_selfen_carrier_den=
 -0.100E+21
 -0.100E+41
 -0.100E+61

This is not correct behavior. This tag should not yet be made public.

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