ELPH TRANSPORT EMAX PLOT - Revision history

Csheldon at 09:49, 24 October 2025

2025-10-24T09:49:24Z

← Older revision		Revision as of 09:49, 24 October 2025
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	Description:		Description:
	Specifies the maximum energy (in eV) to be considered when computing the transport distribution function for plotting.		Specifies the maximum 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

2025-10-22T14:30:34Z

← Older revision		Revision as of 14:30, 22 October 2025
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	* {{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 EMAX PLOT to ELPH TRANSPORT EMAX PLOT

2025-10-22T14:25:05Z

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

← Older revision

Revision as of 14:25, 22 October 2025

Csheldon at 14:22, 22 October 2025

2025-10-22T14:22:48Z

← Older revision		Revision as of 14:22, 22 October 2025
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	By default, the upper energy limit is set to <math>\max(\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 upper energy limit is set to <math>\max(\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 14:51, 16 October 2025

2025-10-16T14:51:57Z

← Older revision		Revision as of 14:51, 16 October 2025
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	* {{TAG\|ELPH_TRANSPORT}}		* {{TAG\|ELPH_TRANSPORT}}
	* {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}}		* {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}}
			* {{TAG\|ELPH_TRANSPORT_NEDOS_PLOT}}
	* {{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 14:51, 16 October 2025

2025-10-16T14:51:18Z

← Older revision		Revision as of 14:51, 16 October 2025
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	==Related tags and articles==		==Related tags and articles==
	* {{TAG\|ELPH_TRANSPORT}}		* {{TAG\|ELPH_TRANSPORT}}
	* {{TAG\|~~ELPH_RUN~~}}		* {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}}
	* {{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 14:50, 16 October 2025

2025-10-16T14:50:42Z

← Older revision		Revision as of 14:50, 16 October 2025
Line 9:		Line 9:
	By default, the upper energy limit is set to <math>\max(\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 upper energy limit is set to <math>\max(\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.
	~~This~~ 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 ~~calcualtions~~.		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}}		The transport function and corresponding energy grids are written to {{FILE\|vaspout.h5}}

Miranda.henrique at 14:46, 16 October 2025

2025-10-16T14:46:25Z

← Older revision		Revision as of 14:46, 16 October 2025
Line 8:		Line 8:

	By default, the upper energy limit is set to <math>\max(\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 upper energy limit is set to <math>\max(\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.
	This 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 calcualtions.		This 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 calcualtions.

Miranda.henrique at 14:45, 16 October 2025

2025-10-16T14:45:40Z

← Older revision		Revision as of 14:45, 16 October 2025
Line 8:		Line 8:

	By default, the upper energy limit is set to <math>\max(\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 upper energy limit is set to <math>\max(\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 calcualtions.		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.
			This 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 calcualtions.

	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 14:43, 16 October 2025

2025-10-16T14:43:02Z

← Older revision		Revision as of 14:43, 16 October 2025
Line 1:		Line 1:
	{{DISPLAYTITLE:ELPH_TRANSPORT_EMAX_PLOT}}		{{DISPLAYTITLE:ELPH_TRANSPORT_EMAX_PLOT}}
	{{TAGDEF\|ELPH_TRANSPORT_EMAX_PLOT\|[real]\| max(~~EIGENVAL~~)+5}}		{{TAGDEF\|ELPH_TRANSPORT_EMAX_PLOT\|[real]\| <math>\max(\varepsilon_{n\mathbf{k}})</math>+5}}

	Description:		Description:

← Older revision		Revision as of 14:22, 22 October 2025
Line 9:		Line 9:
	By default, the upper energy limit is set to <math>\max(\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 upper energy limit is set to <math>\max(\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}}

← Older revision		Revision as of 14:51, 16 October 2025
Line 22:		Line 22:
	* {{TAG\|ELPH_TRANSPORT}}		* {{TAG\|ELPH_TRANSPORT}}
	* {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}}		* {{TAG\|ELPH_TRANSPORT_EMIN_PLOT}}
			* {{TAG\|ELPH_TRANSPORT_NEDOS_PLOT}}
	* {{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]]-->