SMEARINGS - Revision history

Singraber at 07:49, 24 October 2025

2025-10-24T07:49:03Z

← Older revision		Revision as of 07:49, 24 October 2025
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	{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW}})]\|not set}}		{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW}})]\|not set}}

	Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{~~TAGO~~\|ISMEAR\|-3}} in the calculation of the partial occupancies.		Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{TAG\|ISMEAR\|-3}} in the calculation of the partial occupancies.

	----		----

	{{~~TAGO~~\|ISMEAR\|-3}} performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. With the tag {{TAG\|SMEARINGS}}, you select which smearings are used		{{TAG\|ISMEAR\|-3}} performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. With the tag {{TAG\|SMEARINGS}}, you select which smearings are used
	{{TAG\|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ...		{{TAG\|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ...
	{{NB\|mind\|You must set {{TAG\|NSW}} to the number of different smearings.}}		{{NB\|mind\|You must set {{TAG\|NSW}} to the number of different smearings.}}
	VASP will then read the provided smearings and conduct ({{TAG\|NSW}} + 1) calculations with the different smearings.		VASP will then read the provided smearings and conduct ({{TAG\|NSW}} + 1) calculations with the different smearings.
	For the first calculation, VASP uses tetrahedron smearing {{~~TAGO~~\|ISMEAR\|-5}} to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.		For the first calculation, VASP uses tetrahedron smearing {{TAG\|ISMEAR\|-5}} to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.
	Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG\|SMEARINGS}} with other relaxation methods {{TAG\|IBRION}}.		Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG\|SMEARINGS}} with other relaxation methods {{TAG\|IBRION}}.

Schlipf: /* Related tags and articles */

2025-02-25T08:05:54Z

Schlipf at 08:04, 25 February 2025

2025-02-25T08:04:54Z

← Older revision		Revision as of 08:04, 25 February 2025
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	{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW)}}]\|not set}}		{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW}})]\|not set}}

	Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{TAGO\|ISMEAR\|-3}} in the calculation of the partial occupancies.		Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{TAGO\|ISMEAR\|-3}} in the calculation of the partial occupancies.

Schlipf at 08:04, 25 February 2025

2025-02-25T08:04:44Z

← Older revision		Revision as of 08:04, 25 February 2025
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	{{TAGDEF\|SMEARINGS\|[~~integer~~ array]\|not set}}		{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW)}}]\|not set}}

	Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{~~TAG~~\|ISMEAR}}~~=''-3''~~ in the calculation of the partial occupancies.		Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{TAGO\|ISMEAR\|-3}} in the calculation of the partial occupancies.

	----		----

	{{~~TAG~~\|ISMEAR}}~~=''-3''~~ performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. ~~In this case a~~ tag		{{TAGO\|ISMEAR\|-3}} performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. With the tag {{TAG\|SMEARINGS}}, you select which smearings are used
	SMEARINGS = ismear1 sigma1 ismear2 sigma2 ...		{{TAG\|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ...
	must ~~be present in the~~ {{TAG\|~~INCAR~~}} ~~file, supplying~~ different ~~smearing parameters~~. {{TAG\|~~IBRION~~}} ~~has to be set to -~~1 ~~and~~ {{~~TAG~~\|~~NSW~~}} to the ~~number~~ of ~~supplied values ismear<math>i</math>)~~ . ~~The first~~ loop ~~is done using~~ the ~~tetrahedron method~~ with ~~Blöchl corrections~~.		{{NB\|mind\|You must set {{TAG\|NSW}} to the number of different smearings.}}
			VASP will then read the provided smearings and conduct ({{TAG\|NSW}} + 1) calculations with the different smearings.
			For the first calculation, VASP uses tetrahedron smearing {{TAGO\|ISMEAR\|-5}} to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.
			Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG\|SMEARINGS}} with other relaxation methods {{TAG\|IBRION}}.

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

	{{TAG\|~~IBRION~~}},		{{TAG\|ISMEAR}},
			{{TAG\|SIGMA}},
	{{TAG\|NSW}},		{{TAG\|NSW}},
	{{TAG\|~~ISMEAR}},~~		{{TAG\|IBRION}}
	~~{{TAG\|SIGMA~~}}

	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electronic occupancy]]		[[Category:INCAR tag]][[Category:Electronic occupancy]]

Huebsch at 12:00, 17 October 2024

2024-10-17T12:00:01Z

← Older revision		Revision as of 12:00, 17 October 2024
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	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}
	~~----~~
	[[Category:INCAR tag]][[Category:Electronic ~~minimization]][[Category:Molecular dynamics]][[Category:Ionic minimization~~]]		[[Category:INCAR tag]][[Category:Electronic occupancy]]

Huebsch at 16:01, 6 April 2022

2022-04-06T16:01:40Z

← Older revision		Revision as of 16:01, 6 April 2022
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	must be present in the {{TAG\|INCAR}} file, supplying different smearing parameters. {{TAG\|IBRION}} has to be set to -1 and {{TAG\|NSW}} to the number of supplied values ismear<math>i</math>) . The first loop is done using the tetrahedron method with Blöchl corrections.		must be present in the {{TAG\|INCAR}} file, supplying different smearing parameters. {{TAG\|IBRION}} has to be set to -1 and {{TAG\|NSW}} to the number of supplied values ismear<math>i</math>) . The first loop is done using the tetrahedron method with Blöchl corrections.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==

	{{TAG\|IBRION}},		{{TAG\|IBRION}},
Line 18:		Line 18:
	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR]][[Category:Electronic ~~Minimization]][[Category:Structural Optimization~~]][[Category:Molecular ~~Dynamics~~]][[Category:Ionic ~~Minimization Methods~~]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Molecular dynamics]][[Category:Ionic minimization]]

Karsai at 18:39, 7 March 2019

2019-03-07T18:39:23Z

← Older revision		Revision as of 18:39, 7 March 2019
Line 18:		Line 18:
	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]

Karsai at 20:06, 3 March 2019

2019-03-03T20:06:54Z

← Older revision		Revision as of 20:06, 3 March 2019
Line 18:		Line 18:
	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]

Karsai at 13:10, 20 March 2017

2017-03-20T13:10:42Z

← Older revision		Revision as of 13:10, 20 March 2017
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	{{TAG\|SIGMA}}		{{TAG\|SIGMA}}

			{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR]]		[[Category:INCAR]]

Karsai: Created page with "{{TAGDEF|SMEARINGS|[integer array]|not set}} Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{TAG|ISMEAR}}=''-3'' in the calculation of the partial occupa..."

2017-01-17T12:45:23Z

Created page with "{{TAGDEF|SMEARINGS|[integer array]|not set}} Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{TAG|ISMEAR}}=''-3'' in the calculation of the partial occupa..."

New page

{{TAGDEF|SMEARINGS|[integer array]|not set}}

Description: {{TAG|SMEARINGS}} defines the smearing parameters for {{TAG|ISMEAR}}=''-3'' in the calculation of the partial occupancies.

----

{{TAG|ISMEAR}}=''-3'' performs a loop over smearing-parameters supplied in the {{TAG|INCAR}} file. In this case a tag
SMEARINGS = ismear1 sigma1 ismear2 sigma2 ...
must be present in the {{TAG|INCAR}} file, supplying different smearing parameters. {{TAG|IBRION}} has to be set to -1 and {{TAG|NSW}} to the number of supplied values ismear<math>i</math>) . The first loop is done using the tetrahedron method with Blöchl corrections.

== Related Tags and Sections ==

{{TAG|IBRION}},
{{TAG|NSW}},
{{TAG|ISMEAR}},
{{TAG|SIGMA}}

----
[[Category:INCAR]]

← Older revision		Revision as of 07:49, 24 October 2025
Line 1:		Line 1:
	{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW}})]\|not set}}		{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW}})]\|not set}}

	Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{~~TAGO~~\|ISMEAR\|-3}} in the calculation of the partial occupancies.		Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{TAG\|ISMEAR\|-3}} in the calculation of the partial occupancies.

	----		----

	{{~~TAGO~~\|ISMEAR\|-3}} performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. With the tag {{TAG\|SMEARINGS}}, you select which smearings are used		{{TAG\|ISMEAR\|-3}} performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. With the tag {{TAG\|SMEARINGS}}, you select which smearings are used
	{{TAG\|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ...		{{TAG\|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ...
	{{NB\|mind\|You must set {{TAG\|NSW}} to the number of different smearings.}}		{{NB\|mind\|You must set {{TAG\|NSW}} to the number of different smearings.}}
	VASP will then read the provided smearings and conduct ({{TAG\|NSW}} + 1) calculations with the different smearings.		VASP will then read the provided smearings and conduct ({{TAG\|NSW}} + 1) calculations with the different smearings.
	For the first calculation, VASP uses tetrahedron smearing {{~~TAGO~~\|ISMEAR\|-5}} to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.		For the first calculation, VASP uses tetrahedron smearing {{TAG\|ISMEAR\|-5}} to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.
	Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG\|SMEARINGS}} with other relaxation methods {{TAG\|IBRION}}.		Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG\|SMEARINGS}} with other relaxation methods {{TAG\|IBRION}}.

← Older revision		Revision as of 08:04, 25 February 2025
Line 1:		Line 1:
	{{TAGDEF\|SMEARINGS\|[~~integer~~ array]\|not set}}		{{TAGDEF\|SMEARINGS\|[real array of length (2 * {{TAG\|NSW)}}]\|not set}}

	Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{~~TAG~~\|ISMEAR}}~~=''-3''~~ in the calculation of the partial occupancies.		Description: {{TAG\|SMEARINGS}} defines the smearing parameters for {{TAGO\|ISMEAR\|-3}} in the calculation of the partial occupancies.

	----		----

	{{~~TAG~~\|ISMEAR}}~~=''-3''~~ performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. ~~In this case a~~ tag		{{TAGO\|ISMEAR\|-3}} performs a loop over smearing-parameters supplied in the {{TAG\|INCAR}} file. With the tag {{TAG\|SMEARINGS}}, you select which smearings are used
	SMEARINGS = ismear1 sigma1 ismear2 sigma2 ...		{{TAG\|SMEARINGS}} = ismear1 sigma1 ismear2 sigma2 ...
	must ~~be present in the~~ {{TAG\|~~INCAR~~}} ~~file, supplying~~ different ~~smearing parameters~~. {{TAG\|~~IBRION~~}} ~~has to be set to -~~1 ~~and~~ {{~~TAG~~\|~~NSW~~}} to the ~~number~~ of ~~supplied values ismear<math>i</math>)~~ . ~~The first~~ loop ~~is done using~~ the ~~tetrahedron method~~ with ~~Blöchl corrections~~.		{{NB\|mind\|You must set {{TAG\|NSW}} to the number of different smearings.}}
			VASP will then read the provided smearings and conduct ({{TAG\|NSW}} + 1) calculations with the different smearings.
			For the first calculation, VASP uses tetrahedron smearing {{TAGO\|ISMEAR\|-5}} to ensure that the tetrahedron information is present in case any of the selected smearings uses a tetrahedron method.
			Since VASP uses the relaxation engine to loop over the different smearings you cannot combine {{TAG\|SMEARINGS}} with other relaxation methods {{TAG\|IBRION}}.

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

	{{TAG\|~~IBRION~~}},		{{TAG\|ISMEAR}},
			{{TAG\|SIGMA}},
	{{TAG\|NSW}},		{{TAG\|NSW}},
	{{TAG\|~~ISMEAR}},~~		{{TAG\|IBRION}}
	~~{{TAG\|SIGMA~~}}

	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electronic occupancy]]		[[Category:INCAR tag]][[Category:Electronic occupancy]]

← Older revision		Revision as of 08:05, 25 February 2025
Line 17:		Line 17:
	{{TAG\|SIGMA}},		{{TAG\|SIGMA}},
	{{TAG\|NSW}},		{{TAG\|NSW}},
	{{TAG\|IBRION}}		{{TAG\|IBRION}},
			[[Smearing technique]]

	{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}		{{sc\|SMEARINGS\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electronic occupancy]]		[[Category:INCAR tag]][[Category:Electronic occupancy]]