IMAGES - Revision history

Csheldon at 10:19, 19 June 2026

2026-06-19T10:19:27Z

← Older revision		Revision as of 10:19, 19 June 2026
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	[[Nudged elastic bands\|nudged-elastic-bands how-to]],		[[Nudged elastic bands\|nudged-elastic-bands how-to]],
	{{TAG\|SPRING}},		{{TAG\|SPRING}},
	{{TAG\|~~IMAGE_N~~}}		{{TAG\|IMAGE_1}}

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

Csheldon at 11:46, 30 March 2026

2026-03-30T11:46:28Z

← Older revision		Revision as of 11:46, 30 March 2026
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	Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations, [[LTEMPER\|parallel tempering]], and [[VCAIMAGES\|thermodynamic integration]].		Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations, [[LTEMPER\|parallel tempering]], and [[VCAIMAGES\|thermodynamic integration]].
	----		----
			{{Available\|6.2.0}}
	{{TAG\|IMAGES}} sets the number of independent VASP calculations in separate directories. The primary {{FILE\|INCAR}} file should be located in the root directory.		{{TAG\|IMAGES}} sets the number of independent VASP calculations in separate directories. The primary {{FILE\|INCAR}} file should be located in the root directory.
	Other files such as {{FILE\|KPOINTS}}, {{FILE\|POTCAR}}, and {{FILE\|POSCAR}} can be placed in subdirectories, e.g., 01, 02, 03, etc., or in the root directory. Files in subdirectories take precedence over those in the root directory.		Other files such as {{FILE\|KPOINTS}}, {{FILE\|POTCAR}}, and {{FILE\|POSCAR}} can be placed in subdirectories, e.g., 01, 02, 03, etc., or in the root directory. Files in subdirectories take precedence over those in the root directory.

Csheldon: /* File handling */

2026-03-20T13:09:23Z

File handling

← Older revision		Revision as of 13:09, 20 March 2026
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	# general INCAR tags		# general INCAR tags
	IMAGES = 4		{{TAGBL\|IMAGES}} = 4
	TEBEG = 600		{{TAGBL\|TEBEG}} = 600

	# INCAR tags only on IMAGE 1		# INCAR tags only on IMAGE 1
	IMAGE_1 {		{{TAGBL\|IMAGE_1}} {
	TEBEG = 400		{{TAGBL\|TEBEG}} = 400
	}		}

	# INCAR tags only on IMAGE 2		# INCAR tags only on IMAGE 2
	IMAGE_2 {		{{TAGBL\|IMAGE_2}} {
	TEBEG = 500		{{TAGBL\|TEBEG}} = 500
	}		}

Csheldon at 13:08, 20 March 2026

2026-03-20T13:08:48Z

← Older revision		Revision as of 13:08, 20 March 2026
Line 56:		Line 56:
	{{TAG\|LTEMPER}},		{{TAG\|LTEMPER}},
	[[Nudged elastic bands\|nudged-elastic-bands how-to]],		[[Nudged elastic bands\|nudged-elastic-bands how-to]],
	{{TAG\|SPRING}}		{{TAG\|SPRING}},
			{{TAG\|IMAGE_N}}

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

Karsai: Reverted edits by Karsai (talk) to last revision by Kresse

2025-12-18T12:15:13Z

Reverted edits by Karsai (talk) to last revision by Kresse

← Older revision		Revision as of 12:15, 18 December 2025
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	{{TAGDEF\|IMAGES\|[integer]\|0}}		{{TAGDEF\|IMAGES\|[integer]\|0}}

	Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations ~~and~~ [[LTEMPER\|parallel tempering]].		Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations, [[LTEMPER\|parallel tempering]], and [[VCAIMAGES\|thermodynamic integration]].
	----		----

Karsai at 12:04, 18 December 2025

2025-12-18T12:04:27Z

← Older revision		Revision as of 12:04, 18 December 2025
Line 1:		Line 1:
	{{TAGDEF\|IMAGES\|[integer]\|0}}		{{TAGDEF\|IMAGES\|[integer]\|0}}

	Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations, [[LTEMPER\|parallel tempering~~]], and [[VCAIMAGES\|thermodynamic integration~~]].		Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations and [[LTEMPER\|parallel tempering]].
	----		----

Kresse: NTEMPER=0 added

2024-03-12T16:41:10Z

NTEMPER=0 added

← Older revision		Revision as of 16:41, 12 March 2024
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	: When {{TAG\|VCAIMAGES}} is set in the {{FILE\|INCAR}} file, VASP computes a thermodynamic coupling-constant integration. This, in turn, sets {{TAG\|IMAGES}}=2, running two VASP calculations in the subdirectories 01 and 02. Since this is a special case where the two calculations may have different computational costs, {{TAG\|NCORE_IN_IMAGE1}} can be set to force an unequal split of the processes across the two images. The tag {{TAG\|VCAIMAGES}} describes in more detail how to set up these calculations.		: When {{TAG\|VCAIMAGES}} is set in the {{FILE\|INCAR}} file, VASP computes a thermodynamic coupling-constant integration. This, in turn, sets {{TAG\|IMAGES}}=2, running two VASP calculations in the subdirectories 01 and 02. Since this is a special case where the two calculations may have different computational costs, {{TAG\|NCORE_IN_IMAGE1}} can be set to force an unequal split of the processes across the two images. The tag {{TAG\|VCAIMAGES}} describes in more detail how to set up these calculations.

	; Parallel tempering/replica-exchange method		; Parallel tempering/replica-exchange method and performing independent calculations
	: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP will perform parallel tempering calculations. In this case, it is necessary to provide different {{FILE\|POSCAR}} files in each subdirectory and modify the {{TAG\|TEBEG}} either by separate {{FILE\|INCAR}} files or nested IMAGE_''X''/{{TAG\|TEBEG}} definitions in the root {{FILE\|INCAR}} file. For further details, refer to the description of the {{TAG\|LTEMPER}} tag.		: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP will perform parallel tempering calculations. In this case, it is necessary to provide different {{FILE\|POSCAR}} files in each subdirectory and modify the {{TAG\|TEBEG}} either by separate {{FILE\|INCAR}} files or nested IMAGE_''X''/{{TAG\|TEBEG}} definitions in the root {{FILE\|INCAR}} file. For further details, refer to the description of the {{TAG\|LTEMPER}} tag. The combination {{TAG\|LTEMPER}}=.TRUE. and {{TAG\|NTEMPER}}=0, also allows to run entirely independent calculations in the individual subdirectories. This might be helpful to make better use of nodes with many cores.

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

Huebsch: /* Use cases */

2023-11-12T14:37:31Z

Use cases

← Older revision		Revision as of 14:37, 12 November 2023
Line 47:		Line 47:

	; Thermodynamic coupling-constant integrations		; Thermodynamic coupling-constant integrations
	: When {{TAG\|VCAIMAGES}} is set in the {{FILE\|INCAR}} file, VASP computes a thermodynamic coupling-constant integration. This, in turn, sets {{TAG\|IMAGES}}=2 running two VASP calculations in the subdirectories 01 and 02. Since this is a special case where the two calculations may have different computational costs, {{TAG\|NCORE_IN_IMAGE1}} can be set to force an unequal split of the processes across the two images. The tag {{TAG\|VCAIMAGES}} describes in more detail how to set up these calculations.		: When {{TAG\|VCAIMAGES}} is set in the {{FILE\|INCAR}} file, VASP computes a thermodynamic coupling-constant integration. This, in turn, sets {{TAG\|IMAGES}}=2, running two VASP calculations in the subdirectories 01 and 02. Since this is a special case where the two calculations may have different computational costs, {{TAG\|NCORE_IN_IMAGE1}} can be set to force an unequal split of the processes across the two images. The tag {{TAG\|VCAIMAGES}} describes in more detail how to set up these calculations.

	; Parallel tempering/replica exchange method		; Parallel tempering/replica-exchange method
	: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP will perform parallel tempering calculations. In this case, it is necessary to provide different {{FILE\|POSCAR}} files in each subdirectory and modify the {{TAG\|TEBEG}} either by separate {{FILE\|INCAR}} files or nested IMAGE_''X''/{{TAG\|TEBEG}} definitions in the root {{FILE\|INCAR}} file. For further details, refer to the description of the {{TAG\|LTEMPER}} tag.		: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP will perform parallel tempering calculations. In this case, it is necessary to provide different {{FILE\|POSCAR}} files in each subdirectory and modify the {{TAG\|TEBEG}} either by separate {{FILE\|INCAR}} files or nested IMAGE_''X''/{{TAG\|TEBEG}} definitions in the root {{FILE\|INCAR}} file. For further details, refer to the description of the {{TAG\|LTEMPER}} tag.

Huebsch: /* Use cases */

2023-11-12T14:36:42Z

Use cases

← Older revision		Revision as of 14:36, 12 November 2023
Line 49:		Line 49:
	: When {{TAG\|VCAIMAGES}} is set in the {{FILE\|INCAR}} file, VASP computes a thermodynamic coupling-constant integration. This, in turn, sets {{TAG\|IMAGES}}=2 running two VASP calculations in the subdirectories 01 and 02. Since this is a special case where the two calculations may have different computational costs, {{TAG\|NCORE_IN_IMAGE1}} can be set to force an unequal split of the processes across the two images. The tag {{TAG\|VCAIMAGES}} describes in more detail how to set up these calculations.		: When {{TAG\|VCAIMAGES}} is set in the {{FILE\|INCAR}} file, VASP computes a thermodynamic coupling-constant integration. This, in turn, sets {{TAG\|IMAGES}}=2 running two VASP calculations in the subdirectories 01 and 02. Since this is a special case where the two calculations may have different computational costs, {{TAG\|NCORE_IN_IMAGE1}} can be set to force an unequal split of the processes across the two images. The tag {{TAG\|VCAIMAGES}} describes in more detail how to set up these calculations.

	; Parallel tempering		; Parallel tempering/replica exchange method
	: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP will perform parallel tempering calculations. In this case, it is necessary to provide different {{FILE\|POSCAR}} files in each subdirectory and modify the {{TAG\|TEBEG}} either by separate {{FILE\|INCAR}} files or nested IMAGE_''X''/{{TAG\|TEBEG}} definitions in the root {{FILE\|INCAR}} file. For further details, refer to the description of the {{TAG\|LTEMPER}} tag.		: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP will perform parallel tempering calculations. In this case, it is necessary to provide different {{FILE\|POSCAR}} files in each subdirectory and modify the {{TAG\|TEBEG}} either by separate {{FILE\|INCAR}} files or nested IMAGE_''X''/{{TAG\|TEBEG}} definitions in the root {{FILE\|INCAR}} file. For further details, refer to the description of the {{TAG\|LTEMPER}} tag.

Huebsch: Huebsch moved page Construction:IMAGES to IMAGES without leaving a redirect

2023-10-20T11:46:58Z

Huebsch moved page Construction:IMAGES to IMAGES without leaving a redirect

← Older revision		Revision as of 11:46, 20 October 2023
(No difference)

← Older revision		Revision as of 10:19, 19 June 2026
Line 57:		Line 57:
	[[Nudged elastic bands\|nudged-elastic-bands how-to]],		[[Nudged elastic bands\|nudged-elastic-bands how-to]],
	{{TAG\|SPRING}},		{{TAG\|SPRING}},
	{{TAG\|~~IMAGE_N~~}}		{{TAG\|IMAGE_1}}

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

← Older revision		Revision as of 11:46, 30 March 2026
Line 3:		Line 3:
	Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations, [[LTEMPER\|parallel tempering]], and [[VCAIMAGES\|thermodynamic integration]].		Description: Defines the number of VASP calculations in separate directories, (e.g., 01, 02, 03, etc.) for [[Nudged elastic bands\|nudged elastic band]] calculations, [[LTEMPER\|parallel tempering]], and [[VCAIMAGES\|thermodynamic integration]].
	----		----
			{{Available\|6.2.0}}
	{{TAG\|IMAGES}} sets the number of independent VASP calculations in separate directories. The primary {{FILE\|INCAR}} file should be located in the root directory.		{{TAG\|IMAGES}} sets the number of independent VASP calculations in separate directories. The primary {{FILE\|INCAR}} file should be located in the root directory.
	Other files such as {{FILE\|KPOINTS}}, {{FILE\|POTCAR}}, and {{FILE\|POSCAR}} can be placed in subdirectories, e.g., 01, 02, 03, etc., or in the root directory. Files in subdirectories take precedence over those in the root directory.		Other files such as {{FILE\|KPOINTS}}, {{FILE\|POTCAR}}, and {{FILE\|POSCAR}} can be placed in subdirectories, e.g., 01, 02, 03, etc., or in the root directory. Files in subdirectories take precedence over those in the root directory.

← Older revision		Revision as of 13:08, 20 March 2026
Line 56:		Line 56:
	{{TAG\|LTEMPER}},		{{TAG\|LTEMPER}},
	[[Nudged elastic bands\|nudged-elastic-bands how-to]],		[[Nudged elastic bands\|nudged-elastic-bands how-to]],
	{{TAG\|SPRING}}		{{TAG\|SPRING}},
			{{TAG\|IMAGE_N}}

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