Category:Electron-phonon interactions - Revision history

Csheldon: /* Additional resources */

2026-02-09T10:53:58Z

Additional resources

← Older revision		Revision as of 10:53, 9 February 2026
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	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part1/ bandgap renormalization from perturbation theory].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part1/ bandgap renormalization from perturbation theory].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ plotting the electron-phonon matrix elements and using VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].
	:'''NB''' There was a [[Known_issues#KnownIssue54 \| known issue]] for electron-phonon calculations using {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 that was fixed in VASP 6.6.0 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]), which is relevant for Fe bulk in this tutorial.		:'''NB''' There was a [[Known_issues#KnownIssue54 \| known issue]] for electron-phonon calculations using {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 that was fixed in VASP 6.6.0 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]), which is relevant for Fe bulk in this tutorial.

Csheldon: /* Additional resources */

2026-01-22T11:09:11Z

Additional resources

← Older revision		Revision as of 11:09, 22 January 2026
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	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].
	:'''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] for electron-phonon calculations using {{TAG\|ISPIN\|2}} in VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]) relevant for Fe bulk in this tutorial~~. It was fixed in VASP 6.6.0 onwards~~.		:'''NB''' There was a [[Known_issues#KnownIssue54 \| known issue]] for electron-phonon calculations using {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 that was fixed in VASP 6.6.0 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]), which is relevant for Fe bulk in this tutorial.
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Additional resources */

2026-01-22T11:08:04Z

Additional resources

← Older revision		Revision as of 11:08, 22 January 2026
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	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].
	:'''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] ~~with~~ {{TAG\|ISPIN\|2}} ~~for~~ VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]) relevant for Fe bulk in this tutorial. It was fixed in VASP 6.6.0 onwards.		:'''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] for electron-phonon calculations using {{TAG\|ISPIN\|2}} in VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]) relevant for Fe bulk in this tutorial. It was fixed in VASP 6.6.0 onwards.
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Additional resources */

2026-01-22T11:05:51Z

Additional resources

← Older revision		Revision as of 11:05, 22 January 2026
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	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. '''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]) relevant for Fe bulk in this tutorial. It was fixed in VASP 6.6.0 onwards.		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].
			:'''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]) relevant for Fe bulk in this tutorial. It was fixed in VASP 6.6.0 onwards.
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Additional resources */

2026-01-22T11:05:40Z

Additional resources

← Older revision		Revision as of 11:05, 22 January 2026
Line 96:		Line 96:
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. '''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]).		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. '''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]) relevant for Fe bulk in this tutorial. It was fixed in VASP 6.6.0 onwards.
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Additional resources */

2026-01-22T11:04:48Z

Additional resources

← Older revision		Revision as of 11:04, 22 January 2026
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	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. '''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|~~IPSIN~~\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]).		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. '''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|ISPIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]).
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Additional resources */

2026-01-22T11:04:35Z

Additional resources

← Older revision		Revision as of 11:04, 22 January 2026
Line 96:		Line 96:
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. NB. There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|IPSIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]).		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. '''NB''' There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|IPSIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]).
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Tutorials */

2026-01-22T11:04:24Z

Tutorials

← Older revision		Revision as of 11:04, 22 January 2026
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	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity]. NB. There is a [[Known_issues#KnownIssue54 \| known issue]] with {{TAG\|IPSIN\|2}} for VASP 6.5.0 and 6.5.1 (see [https://vasp.at/forum/viewtopic.php?t=20541#p33020 this forum post]).
	* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].		* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon at 09:16, 12 January 2026

2026-01-12T09:16:43Z

← Older revision		Revision as of 09:16, 12 January 2026
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	In this case, one can only try to keep increasing the supercell size in hopes of arriving at a physically meaningful result.		In this case, one can only try to keep increasing the supercell size in hopes of arriving at a physically meaningful result.

	~~<!--~~===Tutorials===-->		==Additional resources==
			=== Tutorials ===
			* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part1/ bandgap renormalization from perturbation theory].
			* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part2/ bandgap renormalization from stochastic displacements].
			* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part3/ electron-phonon matrix elements and VASP+phelel].
			* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part4/ transport properties: conductivity].
			* Tutorials for [https://www.vasp.at/tutorials/latest/electron-phonon/part5/ transport properties: mobility and ZT figure of merit].

	== References ==		== References ==
	<references/>		<references/>

Csheldon: /* Physical observables (or electron-phonon matrix elements) */

2025-10-29T10:46:36Z

Physical observables (or electron-phonon matrix elements)

← Older revision		Revision as of 10:46, 29 October 2025
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	=== Physical observables (or electron-phonon matrix elements) ===		=== Physical observables (or electron-phonon matrix elements) ===
	[[File:Elphon-workflow.png\|400px\|thumb\|right\|General workflow when running electron-phonon calculations using perturbation theory.]]		[[File:Elphon-workflow.png\|400px\|thumb\|right\|General workflow when running electron-phonon calculations using perturbation theory.]]
	These physical observables include the [[Electron-phonon_interactions_theory#Band-structure_renormalization \| zero-point renormalization (ZPR)]], and ~~[[Electronic~~ transport coefficients ~~\| transport coefficients]]~~ such as the [[Transport coefficients including electron-phonon scattering#Conductivity for metals \| electrical conductivity]], [[Transport coefficients including electron-phonon scattering#Mobility for semiconductors \| carrier mobility]], and [[Transport coefficients including electron-phonon scattering#Thermoelectric coefficients and the ZT figure of merit \| thermopower and the ZT figure of merit]]. These [[Electronic transport coefficients \| electronic transport coefficients]] are derived from the electron-phonon matrix elements via the scattering lifetimes according to an approximation defined by {{TAG\|ELPH_SCATTERING_APPROX}}, and Onsager coefficients, which depend on the [[Chemical potential in electron-phonon interactions \| chemical potential]].		These physical observables include the [[Electron-phonon_interactions_theory#Band-structure_renormalization \| zero-point renormalization (ZPR)]], and transport coefficients such as the [[Transport coefficients including electron-phonon scattering#Conductivity for metals \| electrical conductivity]], [[Transport coefficients including electron-phonon scattering#Mobility for semiconductors \| carrier mobility]], and [[Transport coefficients including electron-phonon scattering#Thermoelectric coefficients and the ZT figure of merit \| thermopower and the ZT figure of merit]]. These [[Electronic transport coefficients \| electronic transport coefficients]] are derived from the electron-phonon matrix elements via the scattering lifetimes according to an approximation defined by {{TAG\|ELPH_SCATTERING_APPROX}}, and Onsager coefficients, which depend on the [[Chemical potential in electron-phonon interactions \| chemical potential]].

	To compute the physical observables, the phonon-induced electron self-energy is computed in the primitive cell. The main tag that provides convenient defaults depending on the observable of interest is {{TAG\|ELPH_MODE}}. The computation of the self-energy requires evaluating the electron-phonon matrix elements		To compute the physical observables, the phonon-induced electron self-energy is computed in the primitive cell. The main tag that provides convenient defaults depending on the observable of interest is {{TAG\|ELPH_MODE}}. The computation of the self-energy requires evaluating the electron-phonon matrix elements