ELPH SELFEN CARRIER DEN RANGE: Difference between revisions
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* ''l'' is the lower limit of the carrier density range. | * ''l'' is the lower limit of the carrier density range. | ||
* ''u'' is the upper limit of the carrier density range. | * ''u'' is the upper limit of the carrier density range. | ||
* ''n'' is the number of steps to take between the two. | * ''n'' is the number of steps to take between the two limits. | ||
{{NB|important|When ''l'' or ''u'' is set to positive, electrons are added, i.e., ''n''-doping; when negative. When ''l'' or ''u'' is set to negative, electrons are removed from the system, i.e., ''p''-doping.}} | {{NB|important|When ''l'' or ''u'' is set to positive, electrons are added, i.e., ''n''-doping; when negative. When ''l'' or ''u'' is set to negative, electrons are removed from the system, i.e., ''p''-doping.}} | ||
<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?--> | <!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?--> | ||
Revision as of 10:10, 15 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 6.5.0 |
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 for the list of temperatures specified by ELPH_SELFEN_TEMPS. 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 to take between the two limits.
| Important: When l or u is set to positive, electrons are added, i.e., n-doping; when negative. When l or u is set to negative, electrons are removed from the system, i.e., p-doping. |
For example, ELPH_SELFEN_MU_RANGE = -1.0 1.0 101 would create a list of 101 points around the Fermi level between [math]\displaystyle{ E_F - 1.0 }[/math] and [math]\displaystyle{ E_F + 1.0 }[/math].