ELPH TRANSPORT EMIN PLOT - Revision history

Csheldon at 09:49, 24 October 2025

2025-10-24T09:49:13Z

← Older revision		Revision as of 09:49, 24 October 2025
Line 3:		Line 3:

	Description:		Description:
	Specifies the minimum energy (in eV) to be considered when computing the transport distribution function for plotting.		Specifies the minimum energy (in eV) to be considered when computing the [[Electronic_transport_coefficients#Transport_distribution_function \| transport distribution function]] for plotting.
	{{Available\|6.5.0}}		{{Available\|6.5.0}}
	----		----

Csheldon at 14:30, 22 October 2025

2025-10-22T14:30:24Z

← Older revision		Revision as of 14:30, 22 October 2025
Line 26:		Line 26:
	* {{TAG\|ELPH_SCATTERING_APPROX}}		* {{TAG\|ELPH_SCATTERING_APPROX}}
	* {{TAG\|TRANSPORT_RELAXATION_TIME}}		* {{TAG\|TRANSPORT_RELAXATION_TIME}}
	~~<!--~~[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]~~-->~~		[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

Csheldon: Csheldon moved page Construction:ELPH TRANSPORT EMIN PLOT to ELPH TRANSPORT EMIN PLOT

2025-10-22T14:25:00Z

Csheldon moved page Construction:ELPH TRANSPORT EMIN PLOT to ELPH TRANSPORT EMIN PLOT

← Older revision	Revision as of 14:25, 22 October 2025
(No difference)

Csheldon at 14:22, 22 October 2025

2025-10-22T14:22:19Z

← Older revision		Revision as of 14:22, 22 October 2025
Line 9:		Line 9:
	By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE\|KPOINTS_ELPH}} file.		By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE\|KPOINTS_ELPH}} file.
	The transport function for plotting is evaluated on a linear energy grid of energies between {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}} and {{TAG\|ELPH_TRANSPORT_EMAX_PLOT}} and with {{TAG\|ELPH_TRANSPORT_NEDOS_PLOT}} points.		The transport function for plotting is evaluated on a linear energy grid of energies between {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}} and {{TAG\|ELPH_TRANSPORT_EMAX_PLOT}} and with {{TAG\|ELPH_TRANSPORT_NEDOS_PLOT}} points.
	The transport function for plotting is computed additionally to the one that is used to evaluate the Onsager coefficients but allows choosing a different energy range, thus not compromising the accuracy of the transport calculations.		The transport function for plotting is computed additionally to the one that is used to evaluate the [[Electronic_transport_coefficients#Onsager coefficients \| Onsager coefficients]] but allows choosing a different energy range, thus not compromising the accuracy of the transport calculations.

	The transport function and corresponding energy grids are written to {{FILE\|vaspout.h5}}.		The transport function and corresponding energy grids are written to {{FILE\|vaspout.h5}}.

Miranda.henrique at 14:52, 16 October 2025

2025-10-16T14:52:16Z

← Older revision		Revision as of 14:52, 16 October 2025
Line 21:		Line 21:
	==Related tags and articles==		==Related tags and articles==
	* {{TAG\|ELPH_TRANSPORT}}		* {{TAG\|ELPH_TRANSPORT}}
			* {{TAG\|ELPH_TRANSPORT_EMAX_PLOT}}
			* {{TAG\|ELPH_TRANSPORT_NEDOS_PLOT}}
	* {{TAG\|ELPH_RUN}}		* {{TAG\|ELPH_RUN}}
	* {{TAG\|ELPH_SCATTERING_APPROX}}		* {{TAG\|ELPH_SCATTERING_APPROX}}
	* {{TAG\|TRANSPORT_RELAXATION_TIME}}		* {{TAG\|TRANSPORT_RELAXATION_TIME}}
	<!--[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]-->		<!--[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]-->

Miranda.henrique at 14:46, 16 October 2025

2025-10-16T14:46:41Z

← Older revision		Revision as of 14:46, 16 October 2025
Line 7:		Line 7:
	----		----

	By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE\|KPOINTS_ELPH}} file.		By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE\|KPOINTS_ELPH}} file.
			The transport function for plotting is evaluated on a linear energy grid of energies between {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}} and {{TAG\|ELPH_TRANSPORT_EMAX_PLOT}} and with {{TAG\|ELPH_TRANSPORT_NEDOS_PLOT}} points.
	The transport function for plotting is computed additionally to the one that is used to evaluate the Onsager coefficients but allows choosing a different energy range, thus not compromising the accuracy of the transport calculations.		The transport function for plotting is computed additionally to the one that is used to evaluate the Onsager coefficients but allows choosing a different energy range, thus not compromising the accuracy of the transport calculations.

Miranda.henrique: Created page with "{{DISPLAYTITLE:ELPH_TRANSPORT_EMIN_PLOT}} {{TAGDEF|ELPH_TRANSPORT_EMIN_PLOT|[real]| $\min(\varepsilon_{n\mathbf{k}})$ -5}} Description: Specifies the minimum energy (in eV) to be considered when computing the transport distribution function for plotting. {{Available|6.5.0}} ---- By default, the lower energy limit is set to $\min(\varepsilon_{n\mathbf{k}})$ − 5 eV, where $\varepsilon_{n\mathbf{k}}$ are the electronic eigenvalues com..."

2025-10-16T14:46:00Z

Created page with "{{DISPLAYTITLE:ELPH_TRANSPORT_EMIN_PLOT}} {{TAGDEF|ELPH_TRANSPORT_EMIN_PLOT|[real]| <math>\min(\varepsilon_{n\mathbf{k}})</math>-5}} Description: Specifies the minimum energy (in eV) to be considered when computing the transport distribution function for plotting. {{Available|6.5.0}} ---- By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues com..."

New page

{{DISPLAYTITLE:ELPH_TRANSPORT_EMIN_PLOT}}
{{TAGDEF|ELPH_TRANSPORT_EMIN_PLOT|[real]| <math>\min(\varepsilon_{n\mathbf{k}})</math>-5}}

Description:
Specifies the minimum energy (in eV) to be considered when computing the transport distribution function for plotting.
{{Available|6.5.0}}
----

By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE|KPOINTS_ELPH}} file.
The transport function for plotting is computed additionally to the one that is used to evaluate the Onsager coefficients but allows choosing a different energy range, thus not compromising the accuracy of the transport calculations.

The transport function and corresponding energy grids are written to {{FILE|vaspout.h5}}.

<pre class="mw-collapsible">
$ h5ls -r vaspout.h5 | grep plot
/results/electron_phonon/electrons/transport_1/energy_plot Dataset {501}
/results/electron_phonon/electrons/transport_1/transport_function_plot Dataset {7, 1, 3, 3, 501}
</pre>

==Related tags and articles==
* {{TAG|ELPH_TRANSPORT}}
* {{TAG|ELPH_RUN}}
* {{TAG|ELPH_SCATTERING_APPROX}}
* {{TAG|TRANSPORT_RELAXATION_TIME}}