ELPH TRANSPORT DFERMI TOL: Difference between revisions
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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. | 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. | ||
{{Available|6.5.0}} | |||
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Latest revision as of 14:26, 17 January 2025
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.
| Mind: Available as of VASP 6.5.0 |
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.