ELPH SELFEN MU: Difference between revisions
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Fermi energy: 3.5314189274 eV (dense k-point grid) | Fermi energy: 3.5314189274 eV (dense k-point grid) | ||
In this example, {{ | In this example, {{TAG|ELPH_SELFEN_MU|0.1}} means that the chemical potential will be set to (3.5314189274 + 0.1) eV. | ||
This can be verified <tt>Chemical potential calculation</tt> section of the {{FILE|OUTCAR}} file. | This can be verified <tt>Chemical potential calculation</tt> section of the {{FILE|OUTCAR}} file. | ||
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For each of these chemical potentials and temperatures, the number of electrons per cell is computed and reported. | For each of these chemical potentials and temperatures, the number of electrons per cell is computed and reported. | ||
These, in turn, can be converted to a carrier density by dividing | These, in turn, can be converted to a carrier density by dividing by the volume of the unit cell. | ||
If more than one value is present in {{TAG|ELPH_SELFEN_MU}}, more columns are added to the list of chemical potentials above and more instances of the electron self-energy [[Electron-phonon accumulators | accumulators]] are created. | If more than one value is present in {{TAG|ELPH_SELFEN_MU}}, more columns are added to the list of chemical potentials above and more instances of the electron self-energy [[Electron-phonon accumulators | accumulators]] are created. Alternatively, you can specify a range of chemical potentials using {{TAG|ELPH_SELFEN_MU_RANGE}}. | ||
The number of rows is set by the list of temperatures in {{TAG|ELPH_SELFEN_TEMPS}}. | The number of rows is set by the list of temperatures in {{TAG|ELPH_SELFEN_TEMPS}}. | ||
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* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
* [[Electron-phonon accumulators]] | * [[Electron-phonon accumulators]] | ||
* [[Chemical potential in electron-phonon interactions]] | |||
* {{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_DEN}} | * {{TAG|ELPH_SELFEN_CARRIER_DEN}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_DEN_RANGE}} | |||
* {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | * {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | ||
* {{TAG|ELPH_SELFEN_TEMPS}} | * {{TAG|ELPH_SELFEN_TEMPS}} | ||
* {{TAG|ELPH_SELFEN_TEMPS_RANGE}} | |||
* {{TAG|NELECT}} | * {{TAG|NELECT}} | ||
* {{TAG|ELPH_SELFEN_MU_RANGE}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 08:08, 24 October 2025
ELPH_SELFEN_MU = [real array]
Default: ELPH_SELFEN_MU = 0.0
Description: List of chemical potentials at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.0 |
Each chemical potential specified in the list will be added to the Fermi energy determined for the k point grid KPOINTS_ELPH. This Fermi energy might be different from the one determined in the self-consistent calculation if the k point meshes or ELPH_ISMEAR is different from ISMEAR. The Fermi energy from the self-consistent and non-self-consistent calculations can be read from the OUTCAR file. For example
$ grep "Fermi energy" OUTCAR Fermi energy: 3.5134142202 Fermi energy: 3.5314189274 eV (dense k-point grid)
In this example, ELPH_SELFEN_MU = 0.1 means that the chemical potential will be set to (3.5314189274 + 0.1) eV.
This can be verified Chemical potential calculation section of the OUTCAR file.
Number of electrons per cell
----------------------------
T= 0.00000000 18.00000452
T= 100.00000000 18.00000536
T= 200.00000000 18.00000792
T= 300.00000000 18.00001223
T= 400.00000000 18.00001792
T= 500.00000000 18.00002315
----------------------------
Chemical potential
----------------------------
T= 0.00000000 3.63141893
T= 100.00000000 3.63141893
T= 200.00000000 3.63141893
T= 300.00000000 3.63141893
T= 400.00000000 3.63141893
T= 500.00000000 3.63141893
----------------------------
For each of these chemical potentials and temperatures, the number of electrons per cell is computed and reported. These, in turn, can be converted to a carrier density by dividing by the volume of the unit cell. If more than one value is present in ELPH_SELFEN_MU, more columns are added to the list of chemical potentials above and more instances of the electron self-energy accumulators are created. Alternatively, you can specify a range of chemical potentials using ELPH_SELFEN_MU_RANGE. The number of rows is set by the list of temperatures in ELPH_SELFEN_TEMPS.
Alternatively, one can specify the carrier density in units of [math]\displaystyle{ {m^{-3}} }[/math] by using the ELPH_SELFEN_CARRIER_DEN tag.