ELPH TRANSPORT DFERMI TOL: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DFERMI_TOL}} {{TAGDEF|ELPH_TRANSPORT_DFERMI_TOL|[real]|1e-6}} Description: choose the percentage of the integral of the derivative of the Fermi-dirac distribution with respect to the energy that is excluded from the integral that yields the Onsager coefficients. ---- Using this parameter, the values of {{TAG|ELPH_TRANSPORT_EMIN}} and {{TAG|ELPH_TRANSPORT_EMAX}} are automatically computed based on the list of chemical poten...") |
(→Related tags and articles: Add transport tag to related info) |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:ELPH_TRANSPORT_DFERMI_TOL}} | {{DISPLAYTITLE:ELPH_TRANSPORT_DFERMI_TOL}} | ||
{{TAGDEF|ELPH_TRANSPORT_DFERMI_TOL|[real]|1e-6}} | {{TAGDEF|ELPH_TRANSPORT_DFERMI_TOL|[real]|1e-6}} | ||
| Line 13: | Line 12: | ||
The number of energy points is determined by {{TAG|TRANSPORT_NEDOS}}. | The number of energy points is determined by {{TAG|TRANSPORT_NEDOS}}. | ||
==Related tags and articles== | |||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | |||
* {{TAG|ELPH_RUN}} | |||
* {{TAG|ELPH_TRANSPORT}} | |||
* {{TAG|ELPH_TRANSPORT_EMIN}} | |||
* {{TAG|ELPH_TRANSPORT_EMAX}} | |||
* {{TAG|TRANSPORT_NEDOS}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
Latest revision as of 15:12, 20 December 2024
ELPH_TRANSPORT_DFERMI_TOL = [real]
Default: ELPH_TRANSPORT_DFERMI_TOL = 1e-6
Description: choose the percentage of the integral of the derivative of the Fermi-dirac distribution with respect to the energy that is excluded from the integral that yields the Onsager coefficients.
Using this parameter, the values of ELPH_TRANSPORT_EMIN and ELPH_TRANSPORT_EMAX are automatically computed based on the list of chemical potential and the integral of the derivative of the Fermi-dirac distribution. This allows having a material independent parameter that is used to determine the energy window for which the electronic lifetimes must be computed.
A small value means that only the tails of the derivative of the Fermi-dirac distribution are excluded from the integral. A large value means that only a small energy window around the chemical potential is used.
The number of energy points is determined by TRANSPORT_NEDOS.