ELPH SELFEN KPTS - Revision history

Mani: Add availability notice

2025-01-17T14:26:07Z

Add availability notice

← Older revision		Revision as of 14:26, 17 January 2025
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	Description: Computes the electron self-energy due to electron-phonon for a list of k-points specified by their fractional coordinates.		Description: Computes the electron self-energy due to electron-phonon for a list of k-points specified by their fractional coordinates.
			{{Available\|6.5.0}}

	----		----

Mani: Add related info and categories

2024-12-19T14:35:25Z

Add related info and categories

← Older revision		Revision as of 14:35, 19 December 2024
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	{{TAGDEF\|ELPH_SELFEN_KPTS\|[real array]\|All k-points}}		{{TAGDEF\|ELPH_SELFEN_KPTS\|[real array]\|All k-points}}

	Description: ~~Compute~~ the electron self-energy due to electron-phonon for a list of k-points specified by their ~~reduced~~ coordinates.		Description: Computes the electron self-energy due to electron-phonon for a list of k-points specified by their fractional coordinates.

	----		----

	For example, to select ~~to compute for~~ 4 different <b>k</b> points we specify their coordinates in the {{FILE\|INCAR}} file		For example, to select 4 different <b>k</b>-points we specify their coordinates in the {{FILE\|INCAR}} file
			{{TAGBL\|ELPH_SELFEN_KPTS}} = \
	{{TAGBL\|~~ELPH SELFEN KPTS~~}} = 0.0 0.0 0.0\		0.0 0.0 0.0 \
	0.5 0.5 0.0\		0.5 0.5 0.0 \
	0.5 0.5 0.0\		0.5 0.5 0.0 \
	0.5 0.75 0.25		0.5 0.75 0.25

	The matching of the user input coordinates with the ones generated from the {{FILE\|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.		The matching of the user input coordinates with the ones generated from the {{FILE\|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.
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	Instead of specifying the reduced coordinates, one can specify the index of the <b>k</b> point appearing the in irreducible Brillouin zone list using {{TAG\|ELPH_SELFEN_IKPT}}.		Instead of specifying the reduced coordinates, one can specify the index of the <b>k</b> point appearing the in irreducible Brillouin zone list using {{TAG\|ELPH_SELFEN_IKPT}}.

			==Related tags and articles==
			* {{TAG\|ELPH_RUN}}
			* {{FILE\|KPOINTS_ELPH}}
			* {{TAG\|ELPH_SELFEN_GAPS}}
			* {{TAG\|ELPH_SELFEN_BAND_START}}
			* {{TAG\|ELPH_SELFEN_BAND_STOP}}
			* {{TAG\|ELPH_SELFEN_IKPT}}


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

Mani: Remove elph release banner

2024-12-18T14:25:54Z

Remove elph release banner

← Older revision		Revision as of 14:25, 18 December 2024
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	~~{{elph_release}}~~
	{{DISPLAYTITLE:ELPH_SELFEN_KPTS}}		{{DISPLAYTITLE:ELPH_SELFEN_KPTS}}
	{{TAGDEF\|ELPH_SELFEN_KPTS\|[real array]\|All k-points}}		{{TAGDEF\|ELPH_SELFEN_KPTS\|[real array]\|All k-points}}

Miranda.henrique at 09:09, 17 October 2024

2024-10-17T09:09:16Z

← Older revision		Revision as of 09:09, 17 October 2024
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	The matching of the user input coordinates with the ones generated from the {{FILE\|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.		The matching of the user input coordinates with the ones generated from the {{FILE\|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.
			The user should always check whether the matching found and reported in the {{FILE\|OUTCAR}} is correct.

	~~We strongly recommend our users to carefully check whether the matching found~~ and ~~reported in the~~ {{~~FILE~~\|~~OUTCAR~~}} ~~is correct~~.		This tag can be used in combination with {{TAG\|ELPH_SELFEN_BAND_START}} and {{TAG\|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of <b>k</b> points and bands.

	~~This tag~~ can ~~be used in combination with~~		Instead of specifying the reduced coordinates, one can specify the index of the <b>k</b> point appearing the in irreducible Brillouin zone list using {{TAG\|ELPH_SELFEN_IKPT}}.
	~~{{TAG\|ELPH_SELFEN_IKPT}}, {{TAG\|ELPH_SELFEN_BAND_START}} and {{TAG\|ELPH_SELFEN_BAND_STOP}} to select~~ the ~~calculation~~ of the ~~electron-phonon self-energy for a particular set of~~ <b>k</b> ~~points and bands~~.

Miranda.henrique at 09:03, 17 October 2024

2024-10-17T09:03:45Z

← Older revision		Revision as of 09:03, 17 October 2024
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	The matching of the user input coordinates with the ones generated from the {{FILE\|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.		The matching of the user input coordinates with the ones generated from the {{FILE\|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.
	~~The user should always~~ check whether the matching found and reported in the {{FILE\|OUTCAR}} is correct.
			We strongly recommend our users to carefully check whether the matching found and reported in the {{FILE\|OUTCAR}} is correct.

	This tag can be used in combination with		This tag can be used in combination with
	{{TAG\|ELPH_SELFEN_IKPT}}, {{TAG\|ELPH_SELFEN_BAND_START}} and {{TAG\|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of <b>k</b> points and bands.		{{TAG\|ELPH_SELFEN_IKPT}}, {{TAG\|ELPH_SELFEN_BAND_START}} and {{TAG\|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of <b>k</b> points and bands.

Miranda.henrique: Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_KPTS}} {{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates. ---- For example, to select to compute for 4 different k points we specify their coordinates in the {{FILE|INCAR}} file {{TAGBL|ELPH SELFEN KPTS}} = 0.0 0.0 0.0\ 0.5 0.5 0.0\ 0.5 0...."

2024-10-16T15:24:16Z

Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_KPTS}} {{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates. ---- For example, to select to compute for 4 different k points we specify their coordinates in the {{FILE|INCAR}} file {{TAGBL|ELPH SELFEN KPTS}} = 0.0 0.0 0.0\ 0.5 0.5 0.0\ 0.5 0...."

New page

{{elph_release}}
{{DISPLAYTITLE:ELPH_SELFEN_KPTS}}
{{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}}

Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates.

----

For example, to select to compute for 4 different k points we specify their coordinates in the {{FILE|INCAR}} file

{{TAGBL|ELPH SELFEN KPTS}} = 0.0 0.0 0.0\
0.5 0.5 0.0\
0.5 0.5 0.0\
0.5 0.75 0.25

The matching of the user input coordinates with the ones generated from the {{FILE|KPOINTS_ELPH}} file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone.
The user should always check whether the matching found and reported in the {{FILE|OUTCAR}} is correct.

This tag can be used in combination with
{{TAG|ELPH_SELFEN_IKPT}}, {{TAG|ELPH_SELFEN_BAND_START}} and {{TAG|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of k points and bands.