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}} | |||
---- | ---- | ||
The | The Onsager coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages. | ||
They are defined as | |||
:<math> | |||
L_{ij} = \int d\epsilon \, \sigma(\epsilon) \, | |||
(\epsilon-\mu)^{i+j-2} | |||
\left( -\frac{\partial f^0}{\partial \epsilon} \right), | |||
</math> | |||
where <math>\sigma(\epsilon)</math> is the transport distribution function, | |||
<math>\mu</math> the chemical potential, and <math>f^0</math> the Fermi–Dirac distribution. | |||
; {{TAGO|ELPH_TRANSPORT_DRIVER|1|op==}} | ; {{TAGO|ELPH_TRANSPORT_DRIVER|1|op==}} | ||
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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 11:17, 12 September 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 Onsager coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages. They are defined as
where is the transport distribution function, the chemical potential, and the Fermi–Dirac distribution.
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.