Category:Electron-phonon interactions - Revision history

Csheldon at 08:24, 20 July 2026

2026-07-20T08:24:50Z

← Older revision		Revision as of 08:24, 20 July 2026
Line 102:		Line 102:
	== References ==		== References ==
	<references/>		<references/>

			[[Category:VASP\|Electron-phonon interactions]]

Csheldon at 08:12, 2 July 2026

2026-07-02T08:12:30Z

← Older revision		Revision as of 08:12, 2 July 2026
Line 25:		Line 25:

	=== [[Electron-phonon potential from supercells]] ===		=== [[Electron-phonon potential from supercells]] ===
	We obtain the derivatives of the Kohn-Sham potential with respect to the ionic displacements		In the PAW formalism, we obtain the derivatives of the Kohn-Sham potential with respect to the ionic displacements following {{Cite\|chaput:prb:2019}}:
	:<math>		:<math>
	\partial_{I \alpha} V (\mathbf{r}) = \frac{\partial V(r)}{\partial R_{I\alpha}}		\partial_{I \alpha} V (\mathbf{r}) = \frac{\partial V(r)}{\partial R_{I\alpha}}
Line 49:		Line 49:

	For details on the setup and practical advice, we recommend reading		For details on the setup and practical advice, we recommend reading
	* [[Bandgap renormalization due to electron-phonon coupling]] {{Cite\|engel:prb:2022}}		* [[Bandgap renormalization due to electron-phonon coupling]]{{Cite\|engel:prb:2022}}
	* [[Transport coefficients including electron-phonon scattering]] {{Cite\|chaput:prb:2026}}		* [[Transport coefficients including electron-phonon scattering]]{{Cite\|chaput:prb:2026}}
	* See the {{TAG\|ELPH_DRIVER}} tag to obtain the electron-phonon matrix elements for further post-processing		* See the {{TAG\|ELPH_DRIVER}} tag to obtain the electron-phonon matrix elements for further post-processing

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

2026-07-02T08:10:55Z

Physical observables (or electron-phonon matrix elements)

← Older revision		Revision as of 08:10, 2 July 2026
Line 49:		Line 49:

	For details on the setup and practical advice, we recommend reading		For details on the setup and practical advice, we recommend reading
	* [[Bandgap renormalization due to electron-phonon coupling]]		* [[Bandgap renormalization due to electron-phonon coupling]] {{Cite\|engel:prb:2022}}
	* [[Transport coefficients including electron-phonon scattering]]		* [[Transport coefficients including electron-phonon scattering]] {{Cite\|chaput:prb:2026}}
	* See the {{TAG\|ELPH_DRIVER}} tag to obtain the electron-phonon matrix elements for further post-processing		* See the {{TAG\|ELPH_DRIVER}} tag to obtain the electron-phonon matrix elements for further post-processing

Csheldon: /* Electron-phonon potential from supercells */

2026-07-02T08:07:53Z

Electron-phonon potential from supercells

← Older revision		Revision as of 08:07, 2 July 2026
Line 29:		Line 29:
	\partial_{I \alpha} V (\mathbf{r}) = \frac{\partial V(r)}{\partial R_{I\alpha}}		\partial_{I \alpha} V (\mathbf{r}) = \frac{\partial V(r)}{\partial R_{I\alpha}}
	</math>		</math>
	with <math>I</math> the ion index and <math>\alpha</math> denoting the Cartesian direction in which it is displaced. The main output file is {{FILE\|phelel_params.hdf5}}, which is required for computing the matrix elements in the next step.		with <math>I</math> the ion index and <math>\alpha</math> denoting the Cartesian direction in which it is displaced. The main output file is {{FILE\|phelel_params.hdf5}}, which is required for computing the matrix elements in the next step. It can be generated using VASP or in using the [https://github.com/phonopy/phelel phelel] code.
	* How to compute the [[electron-phonon potential from supercells]]		* How to compute the [[electron-phonon potential from supercells]]

Liebetreu at 11:07, 26 June 2026

2026-06-26T11:07:26Z

← Older revision		Revision as of 11:07, 26 June 2026
Line 97:		Line 97:
	* 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/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 54]] 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 */

2026-02-09T10:53:58Z

Additional resources

← Older revision		Revision as of 10:53, 9 February 2026
Line 95:		Line 95:
	* 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
Line 97:		Line 97:
	* 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
Line 97:		Line 97:
	* 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
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]) 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/>