ELPH NBANDS SUM - Revision history

Singraber at 08:06, 24 October 2025

2025-10-24T08:06:48Z

← Older revision		Revision as of 08:06, 24 October 2025
Line 21:		Line 21:
	This tag is useful for studying the convergence of the self-energy with respect to the number of intermediate states.		This tag is useful for studying the convergence of the self-energy with respect to the number of intermediate states.
	At a certain point, including more bands in the summation over states should no longer change the result.		At a certain point, including more bands in the summation over states should no longer change the result.
	{{NB\|mind\|When computing the renormalization of the electronic bandstructure, a large number of intermediate states may be necessary to reach convergence. If the self-energy still changes noticeably around {{~~TAGO~~\|ELPH_NBANDS_SUM\|{{TAG\|ELPH_NBANDS}}}}, then you may have to increase {{TAG\|ELPH_NBANDS}}.}}		{{NB\|mind\|When computing the renormalization of the electronic bandstructure, a large number of intermediate states may be necessary to reach convergence. If the self-energy still changes noticeably around {{TAG\|ELPH_NBANDS_SUM\|{{TAG\|ELPH_NBANDS}}}}, then you may have to increase {{TAG\|ELPH_NBANDS}}.}}

	==Related tags and articles==		==Related tags and articles==

Mani: Add availability notice

2025-01-17T14:22:48Z

Add availability notice

← Older revision		Revision as of 14:22, 17 January 2025
Line 3:		Line 3:

	Description: Number of intermediate states to include in the computation of the phonon-induced electron self-energy.		Description: Number of intermediate states to include in the computation of the phonon-induced electron self-energy.
			{{Available\|6.5.0}}

	----		----

Mani: Add related info and categories

2024-12-19T14:55:43Z

Add related info and categories

← Older revision		Revision as of 14:55, 19 December 2024
Line 21:		Line 21:
	At a certain point, including more bands in the summation over states should no longer change the result.		At a certain point, including more bands in the summation over states should no longer change the result.
	{{NB\|mind\|When computing the renormalization of the electronic bandstructure, a large number of intermediate states may be necessary to reach convergence. If the self-energy still changes noticeably around {{TAGO\|ELPH_NBANDS_SUM\|{{TAG\|ELPH_NBANDS}}}}, then you may have to increase {{TAG\|ELPH_NBANDS}}.}}		{{NB\|mind\|When computing the renormalization of the electronic bandstructure, a large number of intermediate states may be necessary to reach convergence. If the self-energy still changes noticeably around {{TAGO\|ELPH_NBANDS_SUM\|{{TAG\|ELPH_NBANDS}}}}, then you may have to increase {{TAG\|ELPH_NBANDS}}.}}

			==Related tags and articles==
			* [[Bandgap renormalization due to electron-phonon coupling\|Bandstructure renormalization]]
			* {{TAG\|ELPH_RUN}}
			* {{TAG\|ELPH_NBANDS}}
			* {{TAG\|ELPH_SELFEN_FAN}}
			* {{TAG\|ELPH_SELFEN_DW}}

			[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

Mani: Remove elph release banner

2024-12-18T14:27:04Z

Remove elph release banner

← Older revision		Revision as of 14:27, 18 December 2024
Line 1:		Line 1:
	~~{{elph_release}}~~
	{{DISPLAYTITLE:ELPH_NBANDS_SUM}}		{{DISPLAYTITLE:ELPH_NBANDS_SUM}}
	{{TAGDEF\|ELPH_NBANDS_SUM\|[integer array]\|{{TAG\|ELPH_NBANDS}}}}		{{TAGDEF\|ELPH_NBANDS_SUM\|[integer array]\|{{TAG\|ELPH_NBANDS}}}}

Mani: Create page

2024-10-17T11:35:58Z

Create page

New page

{{elph_release}}
{{DISPLAYTITLE:ELPH_NBANDS_SUM}}
{{TAGDEF|ELPH_NBANDS_SUM|[integer array]|{{TAG|ELPH_NBANDS}}}}

Description: Number of intermediate states to include in the computation of the phonon-induced electron self-energy.

----

The computation of the self-energy is achieved via a sum over intermediate states <math>|\Psi_{m \mathbf{k} + \mathbf{q}}\rangle</math>.
{{TAG|ELPH_NBANDS_SUM}} specifies the maximum number of bands, <math>N_{\text{b}}</math>, such that <math>m</math> runs from <math>1 \ldots N_{\text{b}}</math>.

Multiple values can be specified for {{TAG|ELPH_NBANDS_SUM}}, in which case the self-energy is computed once for each value.
The results are reported in separate groups inside the {{FILE|vaspout.h5}} file:
<pre>
/results/electron_phonon/electrons/self_energy_1
/results/electron_phonon/electrons/self_energy_2
/results/electron_phonon/electrons/self_energy_3
...
</pre>

This tag is useful for studying the convergence of the self-energy with respect to the number of intermediate states.
At a certain point, including more bands in the summation over states should no longer change the result.
{{NB|mind|When computing the renormalization of the electronic bandstructure, a large number of intermediate states may be necessary to reach convergence. If the self-energy still changes noticeably around {{TAGO|ELPH_NBANDS_SUM|{{TAG|ELPH_NBANDS}}}}, then you may have to increase {{TAG|ELPH_NBANDS}}.}}