ELPH SELFEN MU RANGE: Difference between revisions
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* ''l'' is the lower limit of the chemical potential range. | * ''l'' is the lower limit of the chemical potential range. | ||
* ''u'' is the upper limit of the chemical potential range. | * ''u'' is the upper limit of the chemical potential range. | ||
* ''n'' is the number of steps | * ''n'' is the number of steps between the two limits. | ||
<!--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_MU_RANGE = [real array]
Description: List of the range of chemical potentials (in eV) at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.0 |
A set of different chemical potentials can be set using ELPH_SELFEN_MU_RANGE as a shift with respect to the Fermi level [math]\displaystyle{ E_F }[/math] as an alternative to ELPH_SELFEN_MU.
A range of chemical potentials can be defined using ELPH_SELFEN_MU_RANGE = l u n, where:
- l is the lower limit of the chemical potential range.
- u is the upper limit of the chemical potential range.
- n is the number of steps between the two limits.
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].