ELPH TRANSPORT DRIVER: Difference between revisions
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* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
* {{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{TAG|ELPH_TRANSPORT}} | |||
* {{TAG|TRANSPORT_NEDOS}} | * {{TAG|TRANSPORT_NEDOS}} | ||
* {{TAG|ELPH_TRANSPORT_DFERMI_TOL}} | * {{TAG|ELPH_TRANSPORT_DFERMI_TOL}} | ||
Latest revision as of 15:12, 20 December 2024
ELPH_TRANSPORT_DRIVER = [integer]
Default: ELPH_TRANSPORT_DRIVER = ELPH_TRANSPORT_DRIVER
Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients.
The transport coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages.
ELPH_TRANSPORT_DRIVER = 1- Use a linear grid of energies with TRANSPORT_NEDOS in the interval determined by ELPH_TRANSPORT_DFERMI_TOL or ELPH_TRANSPORT_EMIN and ELPH_TRANSPORT_EMAX and the Simpson integration rule to evaluate the Onsager coefficients.
ELPH_TRANSPORT_DRIVER = 2- Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to TRANSPORT_NEDOS alone.