ELPH TRANSPORT DRIVER: Difference between revisions
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Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients. | Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients. | ||
{{Available|6.5.0}} | |||
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Latest revision as of 14:26, 17 January 2025
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.
| Mind: Available as of VASP 6.5.0 |
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.