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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; {{TAGO|ELPH_TRANSPORT_DRIVER|2|op==}}
; {{TAGO|ELPH_TRANSPORT_DRIVER|2|op==}}
: 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 {{TAG|TRANSPORT_NEDOS}} alone.
: 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 {{TAG|TRANSPORT_NEDOS}} alone.
==Related tags and articles==
* [[Transport coefficients including electron-phonon scattering|Transport calculations]]
* {{TAG|ELPH_RUN}}
* {{TAG|ELPH_TRANSPORT}}
* {{TAG|TRANSPORT_NEDOS}}
* {{TAG|ELPH_TRANSPORT_DFERMI_TOL}}
* {{TAG|ELPH_TRANSPORT_EMIN}}
* {{TAG|ELPH_TRANSPORT_EMAX}}
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

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.

Related tags and articles