ELPH SELFEN MU: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_MU}} {{TAGDEF|ELPH_SELFEN_MU|[real array]|0.0}} Description: list of chemical potentials at which to compute the electron-phonon self-energy and transport coefficients. ---- Each chemical potential specified in the list will be added to the Fermi energy determined for the <b>k</b> point grid {{FILE|KPOINTS_ELPH}}. This Fermi energy might be different from the one determined in the self-consistent calculation if the <b>k</b>...") |
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The Fermi energy from the self-consistent and non-self-consistent calculations can be read from the {{FILE|OUTCAR}} file. For example | The Fermi energy from the self-consistent and non-self-consistent calculations can be read from the {{FILE|OUTCAR}} file. For example | ||
$grep "Fermi energy" OUTCAR | $ grep "Fermi energy" OUTCAR | ||
Fermi energy: 3.5134142202 | Fermi energy: 3.5134142202 | ||
Fermi energy: 3.5314189274 eV (dense k-point grid) | Fermi energy: 3.5314189274 eV (dense k-point grid) | ||
In this example, {{ | In this example, {{TAGO|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. | ||
Number of electrons per cell | Number of electrons per cell | ||
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T= 400.00000000 18.00001792 | T= 400.00000000 18.00001792 | ||
T= 500.00000000 18.00002315 | T= 500.00000000 18.00002315 | ||
---------------------------- | ---------------------------- | ||
Chemical potential | Chemical potential | ||
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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, be converted to a carrier density by dividing be the volume of the unit cell. | These, in turn, can be converted to a carrier density by dividing be 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 due to electron-phonon coupling accumulators are created. | |||
The number of rows is set by the list of temperatures in {{TAG|ELPH_SELFEN_TEMPS}}. | |||
Alternatively, one can specify the | Alternatively, one can specify the carrier density in units of <math>{m^{-3}}</math> by using the {{TAG|ELPH_SELFEN_CARRIER_DEN}} tag. | ||
Latest revision as of 10:22, 18 October 2024
Warning: This page is under construction! This page contains information about the upcoming VASP 6.5.0 release. Content on this page is subject to change and may be missing important information.
ELPH_SELFEN_MU = [real array]
Default: ELPH_SELFEN_MU = 0.0
Description: list of chemical potentials at which to compute the electron-phonon self-energy and transport coefficients.
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 be 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 due to electron-phonon coupling accumulators are created. 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 by using the ELPH_SELFEN_CARRIER_DEN tag.