IMAGES - Revision history

Kresse: NTEMPER=0 added

2024-03-12T16:41:10Z

NTEMPER=0 added

← Older revision		Revision as of 16:41, 12 March 2024
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/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)

Huebsch at 11:45, 20 October 2023

2023-10-20T11:45:16Z

← Older revision		Revision as of 11:45, 20 October 2023
Line 1:		Line 1:
	{{TAGDEF\|IMAGES\|[integer]\|0}}		{{TAGDEF\|IMAGES\|[integer]\|0}}

	Description: ~~{{TAG\|IMAGES}} defines~~ the number of ~~instances of VASP initiated. These instances carry out~~ VASP calculations in separate directories (e.g., 01, 02, 03, etc.)~~. This flag is instrumental in supporting various calculations including~~ elastic band calculations, parallel tempering, and thermodynamic integration~~, where simultaneous execution of multiple VASP instances is necessary~~.		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]].
	----		----

	VASP ~~supports different modes for performing simultaneous~~ calculations ~~using distinct INCAR, KPOINTS, POTCAR, or POSCAR files~~.		{{TAG\|IMAGES}} sets the number of independent VASP calculations in separate directories. The primary {{FILE\|INCAR}} file should be located in the root directory.
	~~These modes include the elastic band method for energy barrier calculations, thermodynamic coupling-constant integrations, and parallel tempering.~~		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.
	~~Typically, the~~ primary INCAR file should be located in the root directory.
	Other files such as KPOINTS, POTCAR, and POSCAR can be placed in subdirectories (e.g.~~, 00~~, 01, 02.~~..)~~ or in the root directory.
	Files in subdirectories take precedence over those in the root directory.

			See [[#Use cases\|use cases]] described below.
	== File handling ==		== File handling ==
	When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.		When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.
	Subsequently, VASP splits the MPI communicator into subgroups for each image.		Subsequently, VASP splits the MPI communicator into subgroups for each image.
	If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterward.		If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterward.
	Otherwise, VASP continues reading from the root INCAR file.		Otherwise, VASP continues reading from the root {{FILE\|INCAR}} file.
	You can also provide image-specific data in the root INCAR file if the files are very similar		You can also provide image-specific data in the root {{FILE\|INCAR}} file if the files are very similar

	# general INCAR tags		# general INCAR tags
Line 31:		Line 29:
	}		}

	Here images 3 and 4 would use {{TAG\|TEBEG}}=600 because the value is not specified for the image.		Here, images 3 and 4 would use {{TAG\|TEBEG}}=600 because the value is not specified for the image.
	The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.		The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.
	The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.		The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.
	All output files (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.		All [[:Category:Output files\|output files]] (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.

	To summarize, to run a calculation with {{TAG\|IMAGES}}, you provide:		To summarize, to run a calculation with {{TAG\|IMAGES}}, you provide:
Line 46:		Line 44:

	; Nudged elastic bands		; Nudged elastic bands
	: If {{TAG\|IMAGES}} is set without any other tag, an elastic-band calculation is performed. This defaults to the recommended nudged-elastic-band method but other options are available by modifying the {{TAG\|SPRING}} tag. Please consider the [[Nudged elastic bands\|nudged-elastic-bands how-to]] and the {{TAG\|SPRING}} tag for more information.		: If {{TAG\|IMAGES}} is set without any other tag, an elastic-band calculation is performed. This defaults to the recommended nudged-elastic-band method, but other options are available by modifying the {{TAG\|SPRING}} tag. Please consider the [[Nudged elastic bands\|nudged-elastic-bands how-to]] and the {{TAG\|SPRING}} tag for more information.

	; 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		; Parallel tempering
	: 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.


	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|SPRING}},~~
	~~{{TAG\|IBRION}},~~
	~~{{TAG\|NFREE}},~~
	~~{{TAG\|SMASS}},~~
	{{TAG\|VCAIMAGES}},		{{TAG\|VCAIMAGES}},
	{{TAG\|LTEMPER}}		{{TAG\|LTEMPER}},
			[[Nudged elastic bands\|nudged-elastic-bands how-to]],
			{{TAG\|SPRING}}

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

Schlipf at 10:07, 20 October 2023

2023-10-20T10:07:26Z

← Older revision		Revision as of 10:07, 20 October 2023
Line 67:		Line 67:
	----		----

	[[Category:INCAR tag]][[Category:Transition ~~States~~]][[Category:Parallelization]]		[[Category:INCAR tag]][[Category:Transition states]][[Category:Parallelization]]

Schlipf at 08:37, 20 October 2023

2023-10-20T08:37:27Z

← Older revision		Revision as of 08:37, 20 October 2023
Line 67:		Line 67:
	----		----

	[[Category:INCAR tag]][[Category:Transition States~~]][[Category:Elastic band method~~]][[Category:Parallelization]]		[[Category:INCAR tag]][[Category:Transition States]][[Category:Parallelization]]

Schlipf at 08:10, 20 October 2023

2023-10-20T08:10:49Z

Schlipf: /* File handling */

2023-10-20T08:07:27Z

File handling

← Older revision		Revision as of 08:07, 20 October 2023
Line 34:		Line 34:
	The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.		The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.
	The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.		The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.
	All output files (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.		All output files (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.

			To summarize, to run a calculation with {{TAG\|IMAGES}}, you provide:

			* an {{FILE\|INCAR}} file in the root directory
			* optionally an overwritting {{FILE\|INCAR}} file in the subdirectories
			* {{FILE\|POSCAR}} files in the subdirectories
			* {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} either in the root or in the subdirectories

	== Use cases ==		== Use cases ==

Svijay at 15:30, 19 October 2023

2023-10-19T15:30:51Z

← Older revision		Revision as of 15:30, 19 October 2023
Line 11:		Line 11:

	== File handling ==		== File handling ==
	When VASP ~~is started~~, it reads the file {{FILE\|INCAR}} in the root directory.		When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.
	Subsequently, VASP splits the MPI communicator into subgroups for each image.		Subsequently, VASP splits the MPI communicator into subgroups for each image.
	If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterwards.		If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterwards.

← Older revision		Revision as of 11:45, 20 October 2023
Line 1:		Line 1:
	{{TAGDEF\|IMAGES\|[integer]\|0}}		{{TAGDEF\|IMAGES\|[integer]\|0}}

	Description: ~~{{TAG\|IMAGES}} defines~~ the number of ~~instances of VASP initiated. These instances carry out~~ VASP calculations in separate directories (e.g., 01, 02, 03, etc.)~~. This flag is instrumental in supporting various calculations including~~ elastic band calculations, parallel tempering, and thermodynamic integration~~, where simultaneous execution of multiple VASP instances is necessary~~.		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]].
	----		----

	VASP ~~supports different modes for performing simultaneous~~ calculations ~~using distinct INCAR, KPOINTS, POTCAR, or POSCAR files~~.		{{TAG\|IMAGES}} sets the number of independent VASP calculations in separate directories. The primary {{FILE\|INCAR}} file should be located in the root directory.
	~~These modes include the elastic band method for energy barrier calculations, thermodynamic coupling-constant integrations, and parallel tempering.~~		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.
	~~Typically, the~~ primary INCAR file should be located in the root directory.
	Other files such as KPOINTS, POTCAR, and POSCAR can be placed in subdirectories (e.g.~~, 00~~, 01, 02.~~..)~~ or in the root directory.
	Files in subdirectories take precedence over those in the root directory.

			See [[#Use cases\|use cases]] described below.
	== File handling ==		== File handling ==
	When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.		When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.
	Subsequently, VASP splits the MPI communicator into subgroups for each image.		Subsequently, VASP splits the MPI communicator into subgroups for each image.
	If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterward.		If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterward.
	Otherwise, VASP continues reading from the root INCAR file.		Otherwise, VASP continues reading from the root {{FILE\|INCAR}} file.
	You can also provide image-specific data in the root INCAR file if the files are very similar		You can also provide image-specific data in the root {{FILE\|INCAR}} file if the files are very similar

	# general INCAR tags		# general INCAR tags
Line 31:		Line 29:
	}		}

	Here images 3 and 4 would use {{TAG\|TEBEG}}=600 because the value is not specified for the image.		Here, images 3 and 4 would use {{TAG\|TEBEG}}=600 because the value is not specified for the image.
	The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.		The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.
	The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.		The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.
	All output files (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.		All [[:Category:Output files\|output files]] (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.

	To summarize, to run a calculation with {{TAG\|IMAGES}}, you provide:		To summarize, to run a calculation with {{TAG\|IMAGES}}, you provide:
Line 46:		Line 44:

	; Nudged elastic bands		; Nudged elastic bands
	: If {{TAG\|IMAGES}} is set without any other tag, an elastic-band calculation is performed. This defaults to the recommended nudged-elastic-band method but other options are available by modifying the {{TAG\|SPRING}} tag. Please consider the [[Nudged elastic bands\|nudged-elastic-bands how-to]] and the {{TAG\|SPRING}} tag for more information.		: If {{TAG\|IMAGES}} is set without any other tag, an elastic-band calculation is performed. This defaults to the recommended nudged-elastic-band method, but other options are available by modifying the {{TAG\|SPRING}} tag. Please consider the [[Nudged elastic bands\|nudged-elastic-bands how-to]] and the {{TAG\|SPRING}} tag for more information.

	; 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		; Parallel tempering
	: 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.


	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|SPRING}},~~
	~~{{TAG\|IBRION}},~~
	~~{{TAG\|NFREE}},~~
	~~{{TAG\|SMASS}},~~
	{{TAG\|VCAIMAGES}},		{{TAG\|VCAIMAGES}},
	{{TAG\|LTEMPER}}		{{TAG\|LTEMPER}},
			[[Nudged elastic bands\|nudged-elastic-bands how-to]],
			{{TAG\|SPRING}}

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

← Older revision		Revision as of 08:07, 20 October 2023
Line 34:		Line 34:
	The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.		The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.
	The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.		The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.
	All output files (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.		All output files (including {{TAG\|OUTCAR}} and {{TAG\|OSZICAR}}) are always written to the subdirectories.

			To summarize, to run a calculation with {{TAG\|IMAGES}}, you provide:

			* an {{FILE\|INCAR}} file in the root directory
			* optionally an overwritting {{FILE\|INCAR}} file in the subdirectories
			* {{FILE\|POSCAR}} files in the subdirectories
			* {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} either in the root or in the subdirectories

	== Use cases ==		== Use cases ==

← Older revision		Revision as of 08:10, 20 October 2023
Line 13:		Line 13:
	When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.		When VASP starts, it reads the file {{FILE\|INCAR}} in the root directory.
	Subsequently, VASP splits the MPI communicator into subgroups for each image.		Subsequently, VASP splits the MPI communicator into subgroups for each image.
	If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those ~~afterwards~~.		If an {{FILE\|INCAR}} file is present in the subdirectories 01, 02, 03, ..., VASP will process those afterward.
	Otherwise, VASP continues reading from the root INCAR file.		Otherwise, VASP continues reading from the root INCAR file.
	You can also provide image specific data in the root INCAR file if the files are very similar		You can also provide image-specific data in the root INCAR file if the files are very similar

	# general INCAR tags		# general INCAR tags
Line 31:		Line 31:
	}		}

	Here ~~image~~ 3 and 4 would use {{TAG\|TEBEG}}=600 because the value is not specified for the image.		Here images 3 and 4 would use {{TAG\|TEBEG}}=600 because the value is not specified for the image.
	The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.		The files {{TAG\|KPOINTS}} and {{TAG\|POTCAR}} will be read from the subdirectory if available and from the root directory otherwise.
	The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.		The {{TAG\|POSCAR}} file and all other input files are always read from the subdirectories.
Line 39:		Line 39:

	* an {{FILE\|INCAR}} file in the root directory		* an {{FILE\|INCAR}} file in the root directory
	* optionally an ~~overwritting~~ {{FILE\|INCAR}} file in the subdirectories		* optionally an overwriting {{FILE\|INCAR}} file in the subdirectories
	* {{FILE\|POSCAR}} files in the subdirectories		* {{FILE\|POSCAR}} files in the subdirectories
	* {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} either in the root or in the subdirectories		* {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} either in the root or in the subdirectories
Line 46:		Line 46:

	; Nudged elastic bands		; Nudged elastic bands
	: If {{TAG\|IMAGES}} is set without any other tag, an elastic-band calculation is performed. This defaults to the recommended nudged-elastic-band method but other options are available by modifying the {{TAG\|SPRING}} tag. Please consider the [[Nudged elastic bands\|nudged-elastic-bands how to]] and the {{TAG\|SPRING}} tag for more information.		: If {{TAG\|IMAGES}} is set without any other tag, an elastic-band calculation is performed. This defaults to the recommended nudged-elastic-band method but other options are available by modifying the {{TAG\|SPRING}} tag. Please consider the [[Nudged elastic bands\|nudged-elastic-bands how-to]] and the {{TAG\|SPRING}} tag for more information.

	; 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 ~~cost~~, {{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 ~~details~~ how to ~~setup~~ 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
	: If the tag {{TAG\|LTEMPER}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP ~~performs~~ 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.