INCAR - Revision history

Schlipf: /* Format */

2026-03-16T10:30:02Z

Format

← Older revision		Revision as of 10:30, 16 March 2026
Line 21:		Line 21:
	End Projections		End Projections
	"		"
			Some newer features of VASP use nested tags (e.g. {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} or {{TAG\|PLUGINS/STRUCTURE}}). You can either specify these tags directly like
			{{TAG\|KERNEL_TRUNCATION/LTRUNCATE\|T}}
			or use curly braces to encapsulate multiple ones to avoid repeating the prefix
			PLUGINS {
			STRUCTURE = T
			NEIGHBOR_CUTOFF = 5.0
			}
			This syntax is also used to set specific tags on specific {{TAG\|IMAGES}}.

	For comments, VASP ignores any text after a hashtag '''#''' or exclamation mark '''!'''. Use this to add comments anywhere to the {{FILE\|INCAR}} file. A comment prefix (#!) is often unnecessary because VASP ignores all text that does not fit the statement format (tag = values). In this case, do not use any syntax relevant character (=;") because it may break the parsing of the {{FILE\|INCAR}} file. VASP generally ignores empty lines, but we have encountered issues due to lines with tabs for some compilers.		For comments, VASP ignores any text after a hashtag '''#''' or exclamation mark '''!'''. Use this to add comments anywhere to the {{FILE\|INCAR}} file. A comment prefix (#!) is often unnecessary because VASP ignores all text that does not fit the statement format (tag = values). In this case, do not use any syntax relevant character (=;") because it may break the parsing of the {{FILE\|INCAR}} file. VASP generally ignores empty lines, but we have encountered issues due to lines with tabs for some compilers.
Line 48:		Line 56:
	{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points		{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points
	{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores		{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores
	{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster		{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster

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

Ftran at 08:14, 20 October 2023

2023-10-20T08:14:28Z

← Older revision		Revision as of 08:14, 20 October 2023
Line 55:		Line 55:
	* Other important [[:Category:Input files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}		* Other important [[:Category:Input files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:Files]][[Category:Input files]]		[[Category:Files]][[Category:Input files]]

Kaltakm: /* Related tags and articles */

2022-08-16T08:58:12Z

Huebsch at 09:51, 6 April 2022

2022-04-06T09:51:16Z

← Older revision		Revision as of 09:51, 6 April 2022
Line 53:		Line 53:

	*[[:Category:INCAR\|A comprehensive list of all '''INCAR''' tags and related articles]].		*[[:Category:INCAR\|A comprehensive list of all '''INCAR''' tags and related articles]].
	* Other important [[:Category:Input ~~Files~~\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}		* Other important [[:Category:Input files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input files]]		[[Category:Files]][[Category:Input files]]

Huebsch at 09:00, 6 April 2022

2022-04-06T09:00:28Z

← Older revision		Revision as of 09:00, 6 April 2022
Line 57:		Line 57:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input ~~Files~~]]		[[Category:Files]][[Category:Input files]]

Schlipf at 11:52, 23 March 2022

2022-03-23T11:52:09Z

← Older revision		Revision as of 11:52, 23 March 2022
Line 1:		Line 1:
	The {{FILE\|INCAR}} file is the central input file of VASP, which determines ''what to do and how to do it''. The [[:Category:INCAR\|INCAR tags]] ~~that are~~ specified in the {{FILE\|INCAR}} file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the {{FILE\|INCAR}} file are the main source of errors and false results, so we suggest carefully checking the meaning of the set [[:Category:INCAR\|INCAR tags]]. Regarding the format, each statement consists of the name of a tag, the equal sign '''=''', and the values assigned to the tag (tag = values). For instance, an {{FILE\|INCAR}} file for a density-functional-theory calculation might read		The {{FILE\|INCAR}} file is the central input file of VASP, which determines ''what to do and how to do it''. The [[:Category:INCAR\|INCAR tags]] specified in the {{FILE\|INCAR}} file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the {{FILE\|INCAR}} file are the main source of errors and false results, so we suggest carefully checking the meaning of the set [[:Category:INCAR\|INCAR tags]]. Regarding the format, each statement consists of the name of a tag, the equal sign '''=''', and the values assigned to the tag (tag = values). For instance, an {{FILE\|INCAR}} file for a density-functional-theory calculation might read
	{{TAG\|ALGO}} = Normal # alorithm for electron optimization		{{TAG\|ALGO}} = Normal # alorithm for electron optimization
	{{TAG\|ISMEAR}}= -1 # Fermi smearing		{{TAG\|ISMEAR}}= -1 # Fermi smearing
Line 6:		Line 6:
	== Format ==		== Format ==

	The {{TAG\|INCAR}} file is a tagged format free-ASCII file. That is, each statement follows a tag = values syntax. Typically, each line contains a single statement, but it is possible to combine multiple statements on a single line, separating them by a semicolon ''';''', e.g.,		The {{TAG\|INCAR}} file is a tagged format free-ASCII file. That is, each statement follows a ''tag = values'' syntax. Typically, each line contains a single statement, but it is possible to combine multiple statements on a single line, separating them by a semicolon ''';''', e.g.,
	{{TAG\|ISMEAR}}= -1 ; {{TAG\|SIGMA}} = 0.05		{{TAG\|ISMEAR}}= -1 ; {{TAG\|SIGMA}} = 0.05

Huebsch at 10:19, 23 March 2022

2022-03-23T10:19:31Z

← Older revision		Revision as of 10:19, 23 March 2022
Line 1:		Line 1:
	The {{FILE\|INCAR}} file is the central input file of VASP~~. It~~ determines ''what to do and how to do it''. ~~There is a relatively large number of parameters~~ that ~~may be set using tags~~ in the {{FILE\|INCAR}} file. ~~We chose~~ reasonable default values ~~and~~ recommend using ~~them~~ when unsure ~~about~~ the meaning of a ~~parameter~~.		The {{FILE\|INCAR}} file is the central input file of VASP, which determines ''what to do and how to do it''. The [[:Category:INCAR\|INCAR tags]] that are specified in the {{FILE\|INCAR}} file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the {{FILE\|INCAR}} file are the main source of errors and false results, so we suggest carefully checking the meaning of the set [[:Category:INCAR\|INCAR tags]]. Regarding the format, each statement consists of the name of a tag, the equal sign '''=''', and the values assigned to the tag (tag = values). For instance, an {{FILE\|INCAR}} file for a density-functional-theory calculation might read
	{{NB\|~~important~~\|~~Be very careful about~~ the {{~~TAG~~\|INCAR}} file, it is the ~~main source of errors and false results!~~}}		{{TAG\|ALGO}} = Normal # alorithm for electron optimization
			{{TAG\|ISMEAR}}= -1 # Fermi smearing
			{{TAG\|SIGMA}} = 0.05 # width of the smearing in eV
			{{NB\|tip\|VASP writes its interpretation of the data in the {{FILE\|INCAR}} file to the {{FILE\|OUTCAR}} file. Please verify that it agrees with the intended setup.}}
			== Format ==

	The {{TAG\|INCAR}} file is a tagged format free-ASCII file~~: Each~~ statement ~~consists of the name of~~ a tag~~, the equals sign '''~~=~~''', and the~~ values ~~assigned to the tag~~. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating them by a semicolon ''';'''.		The {{TAG\|INCAR}} file is a tagged format free-ASCII file. That is, each statement follows a tag = values syntax. Typically, each line contains a single statement, but it is possible to combine multiple statements on a single line, separating them by a semicolon ''';''', e.g.,
			{{TAG\|ISMEAR}}= -1 ; {{TAG\|SIGMA}} = 0.05

	~~Split~~ long lines with a backslash '''\''' ~~for better readability~~. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore ~~all~~ line breaks between the quotes.		For better readability, long lines can be split with a backslash '''\''' . Avoid blanks after the backslash because some versions of VASP cannot parse those. For instance,
			{{TAG\|MAGMOM}} = 0 0 1.0 0 0 -1.0 \
			0 0 1.0 0 0 -1.0 \
			6*0
			is the same as
			{{TAG\|MAGMOM}} = 0 0 1.0 0 0 -1.0 0 0 1.0 0 0 -1.0 0 0 0 0 0 0
			Alternatively, enclose all the values in quotes '''"''' to ignore line breaks between the quotes, e.g.,
			{{TAG\|WANNIER90_WIN}} = "
			Begin Projections
			Si:sp3
			End Projections
			"

	~~Any~~ text after a ~~number sign~~ '''#''' or exclamation mark '''!''' ~~is ignored~~. Use this to add comments to the {{FILE\|INCAR}} file. ~~Reading the file will also ignore~~ all text that does not fit the statement format (tag = values) ~~so often a comment prefix is not necessary~~. In this case, do not use any syntax relevant character (=;") because ~~this~~ may break the parsing of the {{FILE\|INCAR}} file.		For comments, VASP ignores any text after a hashtag '''#''' or exclamation mark '''!'''. Use this to add comments anywhere to the {{FILE\|INCAR}} file. A comment prefix (#!) is often unnecessary because VASP ignores all text that does not fit the statement format (tag = values). In this case, do not use any syntax relevant character (=;") because it may break the parsing of the {{FILE\|INCAR}} file. VASP generally ignores empty lines, but we have encountered issues due to lines with tabs for some compilers.

	~~Avoid lines with tabs to avoid issues we encountered for some compilers.~~		A typical (relatively complex) {{FILE\|INCAR}}:
	~~{{NB\|tip\|VASP reports its interpretation of the data in the {{FILE\|INCAR}} file back to the {{FILE\|OUTCAR}} file. Please verify that this agrees with the intended setup.}}~~

	A typical (~~relative~~ complex) {{FILE\|INCAR}} ~~can be found below~~:

	{{TAG\|SYSTEM}} = Rhodium surface calculation		{{TAG\|SYSTEM}} = Rhodium surface calculation

	# start parameters for this Run (automatic defaults ~~are finem~~, hence not often required)		start parameters for this Run (automatic defaults, hence not often required)
	{{TAG\|ISTART}} = 0 # job : 0-new 1- orbitals from WAVECAR		{{TAG\|ISTART}} = 0 # job : 0-new 1- orbitals from WAVECAR
	{{TAG\|ICHARG}} = 2 # charge: 1-file 2-atom 10-const		{{TAG\|ICHARG}} = 2 # charge: 1-file 2-atom 10-const

	# electronic optimization		electronic optimization
	{{TAG\|ENCUT}} = 300.00 eV # defaults from POTCAR, but wise to include		{{TAG\|ENCUT}} = 300.00 eV # defaults from POTCAR, but wise to include
	{{TAG\|ALGO}} = Normal # alorithm for electron optimization, can be also FAST or ALL		{{TAG\|ALGO}} = Normal # alorithm for electron optimization, can be also FAST or ALL
	{{TAG\|NELM}} = 60 # of ELM steps, sometimes default is too small		{{TAG\|NELM}} = 60 # of ELM steps, sometimes default is too small
	{{TAG\|EDIFF}} = 1E-06 # stopping-criterion for ELM		{{TAG\|EDIFF}} = 1E-06 # stopping-criterion for ELM
	# broadening and DOS related values; this works almost always		! broadening and DOS related values; this works almost always
	{{TAG\|SIGMA}} = 0.05; {{TAGBL\|ISMEAR}} = 0 ~~# broad.~~ in eV, -4-tet -1-fermi 0-gaus		{{TAG\|SIGMA}} = 0.05; {{TAGBL\|ISMEAR}} = 0 ! broadening in eV, -4-tet -1-fermi 0-gaus

	# ionic relaxation		ionic relaxation
	{{TAG\|EDIFFG}} = -1E-02 # stopping-criterion for IOM (all forces smaller 1E-2)		{{TAG\|EDIFFG}} = -1E-02 # stopping-criterion for IOM (all forces smaller 1E-2)
	{{TAG\|NSW}} = 20 # number of steps for IOM		{{TAG\|NSW}} = 20 # number of steps for IOM
	{{TAG\|IBRION}} = 2 # CG for ions, often 1 (RMM-DISS) is faster		{{TAG\|IBRION}} = 2 # CG for ions, often 1 (RMM-DISS) is faster
	{{TAG\|POTIM}} = .5 # step for ionic-motion (for MD in fs)		{{TAG\|POTIM}} = .5 # step for ionic-motion (for MD in fs)
	# performance optimization		performance optimization
	{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points		{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points
	{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores		{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores
	{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster		{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster

			== Related tags and articles ==

	*[[:Category:INCAR\|A comprehensive list of all '''INCAR''' tags and related articles]].		*[[:Category:INCAR\|A comprehensive list of all '''INCAR''' tags and related articles]].
			* Other important [[:Category:Input Files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input Files]]		[[Category:Files]][[Category:Input Files]]

Schlipf at 08:51, 23 March 2022

2022-03-23T08:51:27Z

← Older revision		Revision as of 08:51, 23 March 2022
Line 2:		Line 2:
	{{NB\|important\|Be very careful about the {{TAG\|INCAR}} file, it is the main source of errors and false results!}}		{{NB\|important\|Be very careful about the {{TAG\|INCAR}} file, it is the main source of errors and false results!}}

	The {{TAG\|INCAR}} file is a tagged format free-ASCII file: Each statement consists of the name of a tag, the equals sign '''=''', and the values assigned to the tag. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating by a semicolon ''';'''.		The {{TAG\|INCAR}} file is a tagged format free-ASCII file: Each statement consists of the name of a tag, the equals sign '''=''', and the values assigned to the tag. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating them by a semicolon ''';'''.

	Split long lines with a backslash '''\''' for better readability. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore all line breaks between the quotes.		Split long lines with a backslash '''\''' for better readability. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore all line breaks between the quotes.

Schlipf at 08:46, 23 March 2022

2022-03-23T08:46:51Z

← Older revision		Revision as of 08:46, 23 March 2022
Line 1:		Line 1:
	The {{FILE\|INCAR}} file is the central input file of VASP. It determines "what to do and how to do it". There is a relatively large number of parameters that may be set ~~by means of~~ tags in the {{FILE\|INCAR}} file. ~~Most of these parameters have convenient defaults,~~ and ~~a user unaware of their~~ meaning ~~should not change any~~ of the ~~default values.~~		The {{FILE\|INCAR}} file is the central input file of VASP. It determines ''what to do and how to do it''. There is a relatively large number of parameters that may be set using tags in the {{FILE\|INCAR}} file. We chose reasonable default values and recommend using them when unsure about the meaning of a parameter.
			{{NB\|important\|Be very careful about the {{TAG\|INCAR}} file, it is the main source of errors and false results!}}

	~~'''Be very careful about the~~ {{TAG\|INCAR}} file~~, it~~ is the ~~main source~~ of ~~errors~~ and ~~false results!~~'''		The {{TAG\|INCAR}} file is a tagged format free-ASCII file: Each statement consists of the name of a tag, the equals sign '''=''', and the values assigned to the tag. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating by a semicolon ''';'''.

	~~The {{TAG\|INCAR}} file is~~ a ~~tagged format free-ASCII file: Each line consists of a tag (i.e. a string) the equation sign~~ '=' ~~and a number of values. It is possible to give several parameter-value pairs ( tag = values ) on a single line, if each of these pairs are separated by a semicolon~~ ';'. ~~If a line ends with a backslash the next line is a continuation line (beware of~~ blanks after the backslash, some versions of VASP ~~might not accept~~ those). ~~Comments are normally to be preceded by~~ the ~~number sign~~ '#'~~, but in most cases comments can be append to a parameter-value pair without the~~ '#'~~. In this case semicolons should be avoided within~~ the ~~comment~~.		Split long lines with a backslash '''\''' for better readability. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore all line breaks between the quotes.

	~~Lines~~ with tabs ~~are not properly read by~~ VASP~~, please avoid using them~~ in the INCAR.		Any text after a number sign '''#''' or exclamation mark '''!''' is ignored. Use this to add comments to the {{FILE\|INCAR}} file. Reading the file will also ignore all text that does not fit the statement format (tag = values) so often a comment prefix is not necessary. In this case, do not use any syntax relevant character (=;") because this may break the parsing of the {{FILE\|INCAR}} file.

			Avoid lines with tabs to avoid issues we encountered for some compilers.
			{{NB\|tip\|VASP reports its interpretation of the data in the {{FILE\|INCAR}} file back to the {{FILE\|OUTCAR}} file. Please verify that this agrees with the intended setup.}}

	A typical (relative complex) {{FILE\|INCAR}} can be found below:		A typical (relative complex) {{FILE\|INCAR}} can be found below:

Vaspmaster at 15:51, 17 December 2020

2020-12-17T15:51:19Z

← Older revision		Revision as of 08:58, 16 August 2022
Line 52:		Line 52:
	== Related tags and articles ==		== Related tags and articles ==

	*[[:Category:~~INCAR~~\|A comprehensive list of all '''INCAR''' tags and related articles]].		*[[:Category:INCAR_tag\|A comprehensive list of all '''INCAR''' tags and related articles]].
	* Other important [[:Category:Input files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}		* Other important [[:Category:Input files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}
	----		----

← Older revision		Revision as of 11:52, 23 March 2022
Line 1:		Line 1:
	The {{FILE\|INCAR}} file is the central input file of VASP, which determines ''what to do and how to do it''. The [[:Category:INCAR\|INCAR tags]] ~~that are~~ specified in the {{FILE\|INCAR}} file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the {{FILE\|INCAR}} file are the main source of errors and false results, so we suggest carefully checking the meaning of the set [[:Category:INCAR\|INCAR tags]]. Regarding the format, each statement consists of the name of a tag, the equal sign '''=''', and the values assigned to the tag (tag = values). For instance, an {{FILE\|INCAR}} file for a density-functional-theory calculation might read		The {{FILE\|INCAR}} file is the central input file of VASP, which determines ''what to do and how to do it''. The [[:Category:INCAR\|INCAR tags]] specified in the {{FILE\|INCAR}} file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the {{FILE\|INCAR}} file are the main source of errors and false results, so we suggest carefully checking the meaning of the set [[:Category:INCAR\|INCAR tags]]. Regarding the format, each statement consists of the name of a tag, the equal sign '''=''', and the values assigned to the tag (tag = values). For instance, an {{FILE\|INCAR}} file for a density-functional-theory calculation might read
	{{TAG\|ALGO}} = Normal # alorithm for electron optimization		{{TAG\|ALGO}} = Normal # alorithm for electron optimization
	{{TAG\|ISMEAR}}= -1 # Fermi smearing		{{TAG\|ISMEAR}}= -1 # Fermi smearing
Line 6:		Line 6:
	== Format ==		== Format ==

	The {{TAG\|INCAR}} file is a tagged format free-ASCII file. That is, each statement follows a tag = values syntax. Typically, each line contains a single statement, but it is possible to combine multiple statements on a single line, separating them by a semicolon ''';''', e.g.,		The {{TAG\|INCAR}} file is a tagged format free-ASCII file. That is, each statement follows a ''tag = values'' syntax. Typically, each line contains a single statement, but it is possible to combine multiple statements on a single line, separating them by a semicolon ''';''', e.g.,
	{{TAG\|ISMEAR}}= -1 ; {{TAG\|SIGMA}} = 0.05		{{TAG\|ISMEAR}}= -1 ; {{TAG\|SIGMA}} = 0.05

← Older revision		Revision as of 10:19, 23 March 2022
Line 1:		Line 1:
	The {{FILE\|INCAR}} file is the central input file of VASP~~. It~~ determines ''what to do and how to do it''. ~~There is a relatively large number of parameters~~ that ~~may be set using tags~~ in the {{FILE\|INCAR}} file. ~~We chose~~ reasonable default values ~~and~~ recommend using ~~them~~ when unsure ~~about~~ the meaning of a ~~parameter~~.		The {{FILE\|INCAR}} file is the central input file of VASP, which determines ''what to do and how to do it''. The [[:Category:INCAR\|INCAR tags]] that are specified in the {{FILE\|INCAR}} file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the {{FILE\|INCAR}} file are the main source of errors and false results, so we suggest carefully checking the meaning of the set [[:Category:INCAR\|INCAR tags]]. Regarding the format, each statement consists of the name of a tag, the equal sign '''=''', and the values assigned to the tag (tag = values). For instance, an {{FILE\|INCAR}} file for a density-functional-theory calculation might read
	{{NB\|~~important~~\|~~Be very careful about~~ the {{~~TAG~~\|INCAR}} file, it is the ~~main source of errors and false results!~~}}		{{TAG\|ALGO}} = Normal # alorithm for electron optimization
			{{TAG\|ISMEAR}}= -1 # Fermi smearing
			{{TAG\|SIGMA}} = 0.05 # width of the smearing in eV
			{{NB\|tip\|VASP writes its interpretation of the data in the {{FILE\|INCAR}} file to the {{FILE\|OUTCAR}} file. Please verify that it agrees with the intended setup.}}
			== Format ==

	The {{TAG\|INCAR}} file is a tagged format free-ASCII file~~: Each~~ statement ~~consists of the name of~~ a tag~~, the equals sign '''~~=~~''', and the~~ values ~~assigned to the tag~~. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating them by a semicolon ''';'''.		The {{TAG\|INCAR}} file is a tagged format free-ASCII file. That is, each statement follows a tag = values syntax. Typically, each line contains a single statement, but it is possible to combine multiple statements on a single line, separating them by a semicolon ''';''', e.g.,
			{{TAG\|ISMEAR}}= -1 ; {{TAG\|SIGMA}} = 0.05

	~~Split~~ long lines with a backslash '''\''' ~~for better readability~~. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore ~~all~~ line breaks between the quotes.		For better readability, long lines can be split with a backslash '''\''' . Avoid blanks after the backslash because some versions of VASP cannot parse those. For instance,
			{{TAG\|MAGMOM}} = 0 0 1.0 0 0 -1.0 \
			0 0 1.0 0 0 -1.0 \
			6*0
			is the same as
			{{TAG\|MAGMOM}} = 0 0 1.0 0 0 -1.0 0 0 1.0 0 0 -1.0 0 0 0 0 0 0
			Alternatively, enclose all the values in quotes '''"''' to ignore line breaks between the quotes, e.g.,
			{{TAG\|WANNIER90_WIN}} = "
			Begin Projections
			Si:sp3
			End Projections
			"

	~~Any~~ text after a ~~number sign~~ '''#''' or exclamation mark '''!''' ~~is ignored~~. Use this to add comments to the {{FILE\|INCAR}} file. ~~Reading the file will also ignore~~ all text that does not fit the statement format (tag = values) ~~so often a comment prefix is not necessary~~. In this case, do not use any syntax relevant character (=;") because ~~this~~ may break the parsing of the {{FILE\|INCAR}} file.		For comments, VASP ignores any text after a hashtag '''#''' or exclamation mark '''!'''. Use this to add comments anywhere to the {{FILE\|INCAR}} file. A comment prefix (#!) is often unnecessary because VASP ignores all text that does not fit the statement format (tag = values). In this case, do not use any syntax relevant character (=;") because it may break the parsing of the {{FILE\|INCAR}} file. VASP generally ignores empty lines, but we have encountered issues due to lines with tabs for some compilers.

	~~Avoid lines with tabs to avoid issues we encountered for some compilers.~~		A typical (relatively complex) {{FILE\|INCAR}}:
	~~{{NB\|tip\|VASP reports its interpretation of the data in the {{FILE\|INCAR}} file back to the {{FILE\|OUTCAR}} file. Please verify that this agrees with the intended setup.}}~~

	A typical (~~relative~~ complex) {{FILE\|INCAR}} ~~can be found below~~:

	{{TAG\|SYSTEM}} = Rhodium surface calculation		{{TAG\|SYSTEM}} = Rhodium surface calculation

	# start parameters for this Run (automatic defaults ~~are finem~~, hence not often required)		start parameters for this Run (automatic defaults, hence not often required)
	{{TAG\|ISTART}} = 0 # job : 0-new 1- orbitals from WAVECAR		{{TAG\|ISTART}} = 0 # job : 0-new 1- orbitals from WAVECAR
	{{TAG\|ICHARG}} = 2 # charge: 1-file 2-atom 10-const		{{TAG\|ICHARG}} = 2 # charge: 1-file 2-atom 10-const

	# electronic optimization		electronic optimization
	{{TAG\|ENCUT}} = 300.00 eV # defaults from POTCAR, but wise to include		{{TAG\|ENCUT}} = 300.00 eV # defaults from POTCAR, but wise to include
	{{TAG\|ALGO}} = Normal # alorithm for electron optimization, can be also FAST or ALL		{{TAG\|ALGO}} = Normal # alorithm for electron optimization, can be also FAST or ALL
	{{TAG\|NELM}} = 60 # of ELM steps, sometimes default is too small		{{TAG\|NELM}} = 60 # of ELM steps, sometimes default is too small
	{{TAG\|EDIFF}} = 1E-06 # stopping-criterion for ELM		{{TAG\|EDIFF}} = 1E-06 # stopping-criterion for ELM
	# broadening and DOS related values; this works almost always		! broadening and DOS related values; this works almost always
	{{TAG\|SIGMA}} = 0.05; {{TAGBL\|ISMEAR}} = 0 ~~# broad.~~ in eV, -4-tet -1-fermi 0-gaus		{{TAG\|SIGMA}} = 0.05; {{TAGBL\|ISMEAR}} = 0 ! broadening in eV, -4-tet -1-fermi 0-gaus

	# ionic relaxation		ionic relaxation
	{{TAG\|EDIFFG}} = -1E-02 # stopping-criterion for IOM (all forces smaller 1E-2)		{{TAG\|EDIFFG}} = -1E-02 # stopping-criterion for IOM (all forces smaller 1E-2)
	{{TAG\|NSW}} = 20 # number of steps for IOM		{{TAG\|NSW}} = 20 # number of steps for IOM
	{{TAG\|IBRION}} = 2 # CG for ions, often 1 (RMM-DISS) is faster		{{TAG\|IBRION}} = 2 # CG for ions, often 1 (RMM-DISS) is faster
	{{TAG\|POTIM}} = .5 # step for ionic-motion (for MD in fs)		{{TAG\|POTIM}} = .5 # step for ionic-motion (for MD in fs)
	# performance optimization		performance optimization
	{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points		{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points
	{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores		{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores
	{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster		{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster

			== Related tags and articles ==

	*[[:Category:INCAR\|A comprehensive list of all '''INCAR''' tags and related articles]].		*[[:Category:INCAR\|A comprehensive list of all '''INCAR''' tags and related articles]].
			* Other important [[:Category:Input Files\|input files]] include {{FILE\|KPOINTS}}, {{FILE \|POSCAR}}, and {{FILE \|POTCAR}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:Files]][[Category:Input Files]]		[[Category:Files]][[Category:Input Files]]

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	The {{FILE\|INCAR}} file is the central input file of VASP. It determines "what to do and how to do it". There is a relatively large number of parameters that may be set ~~by means of~~ tags in the {{FILE\|INCAR}} file. ~~Most of these parameters have convenient defaults,~~ and ~~a user unaware of their~~ meaning ~~should not change any~~ of the ~~default values.~~		The {{FILE\|INCAR}} file is the central input file of VASP. It determines ''what to do and how to do it''. There is a relatively large number of parameters that may be set using tags in the {{FILE\|INCAR}} file. We chose reasonable default values and recommend using them when unsure about the meaning of a parameter.
			{{NB\|important\|Be very careful about the {{TAG\|INCAR}} file, it is the main source of errors and false results!}}

	~~'''Be very careful about the~~ {{TAG\|INCAR}} file~~, it~~ is the ~~main source~~ of ~~errors~~ and ~~false results!~~'''		The {{TAG\|INCAR}} file is a tagged format free-ASCII file: Each statement consists of the name of a tag, the equals sign '''=''', and the values assigned to the tag. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating by a semicolon ''';'''.

	~~The {{TAG\|INCAR}} file is~~ a ~~tagged format free-ASCII file: Each line consists of a tag (i.e. a string) the equation sign~~ '=' ~~and a number of values. It is possible to give several parameter-value pairs ( tag = values ) on a single line, if each of these pairs are separated by a semicolon~~ ';'. ~~If a line ends with a backslash the next line is a continuation line (beware of~~ blanks after the backslash, some versions of VASP ~~might not accept~~ those). ~~Comments are normally to be preceded by~~ the ~~number sign~~ '#'~~, but in most cases comments can be append to a parameter-value pair without the~~ '#'~~. In this case semicolons should be avoided within~~ the ~~comment~~.		Split long lines with a backslash '''\''' for better readability. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore all line breaks between the quotes.

	~~Lines~~ with tabs ~~are not properly read by~~ VASP~~, please avoid using them~~ in the INCAR.		Any text after a number sign '''#''' or exclamation mark '''!''' is ignored. Use this to add comments to the {{FILE\|INCAR}} file. Reading the file will also ignore all text that does not fit the statement format (tag = values) so often a comment prefix is not necessary. In this case, do not use any syntax relevant character (=;") because this may break the parsing of the {{FILE\|INCAR}} file.

			Avoid lines with tabs to avoid issues we encountered for some compilers.
			{{NB\|tip\|VASP reports its interpretation of the data in the {{FILE\|INCAR}} file back to the {{FILE\|OUTCAR}} file. Please verify that this agrees with the intended setup.}}

	A typical (relative complex) {{FILE\|INCAR}} can be found below:		A typical (relative complex) {{FILE\|INCAR}} can be found below:

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	Lines with tabs are not properly read by VASP, please avoid using them in the INCAR.		Lines with tabs are not properly read by VASP, please avoid using them in the INCAR.

	A typical (relative complex) {{~~TAG~~\|INCAR}} can be found below:		A typical (relative complex) {{FILE\|INCAR}} can be found below:

	{{~~TAGBL~~\|SYSTEM}} = Rhodium surface calculation		{{TAG\|SYSTEM}} = Rhodium surface calculation

	# start parameters for this Run (automatic defaults are finem, hence not often required)		# start parameters for this Run (automatic defaults are finem, hence not often required)
	{{~~TAGBL~~\|~~START~~}} = 0 # job : 0-new 1- orbitals from WAVECAR		{{TAG\|ISTART}} = 0 # job : 0-new 1- orbitals from WAVECAR
	{{~~TAGBL~~\|ICHARG}} = 2 # charge: 1-file 2-atom 10-const		{{TAG\|ICHARG}} = 2 # charge: 1-file 2-atom 10-const

	# electronic optimization		# electronic optimization
	{{~~TAGBL~~\|ENCUT}} = 300.00 eV # defaults from POTCAR, but wise to include		{{TAG\|ENCUT}} = 300.00 eV # defaults from POTCAR, but wise to include
	{{~~TAGBL~~\|ALGO}} = Normal # alorithm for electron optimization, can be also FAST or ALL		{{TAG\|ALGO}} = Normal # alorithm for electron optimization, can be also FAST or ALL
	{{~~TAGBL~~\|NELM}} = 60 # of ELM steps, sometimes default is too small		{{TAG\|NELM}} = 60 # of ELM steps, sometimes default is too small
	{{~~TAGBL~~\|EDIFF}} = 1E-06 # stopping-criterion for ELM		{{TAG\|EDIFF}} = 1E-06 # stopping-criterion for ELM
	# broadening and DOS related values; this works almost always		# broadening and DOS related values; this works almost always
	{{~~TAGBL~~\|SIGMA}} = 0.05; {{TAGBL\|ISMEAR}} = 0 # broad. in eV, -4-tet -1-fermi 0-gaus		{{TAG\|SIGMA}} = 0.05; {{TAGBL\|ISMEAR}} = 0 # broad. in eV, -4-tet -1-fermi 0-gaus

	# ionic relaxation		# ionic relaxation
	{{~~TAGBL~~\|EDIFFG}} = -1E-02 # stopping-criterion for IOM (all forces smaller 1E-2)		{{TAG\|EDIFFG}} = -1E-02 # stopping-criterion for IOM (all forces smaller 1E-2)
	{{~~TAGBL~~\|NSW}} = 20 # number of steps for IOM		{{TAG\|NSW}} = 20 # number of steps for IOM
	{{~~TAGBL~~\|IBRION}} = 2 # CG for ions, often 1 (RMM-DISS) is faster		{{TAG\|IBRION}} = 2 # CG for ions, often 1 (RMM-DISS) is faster
	{{~~TAGBL~~\|POTIM}} = .5 # step for ionic-motion (for MD in fs)		{{TAG\|POTIM}} = .5 # step for ionic-motion (for MD in fs)
	# performance optimization		# performance optimization
	{{~~TAGBL~~\|KPAR}} = 4 # make 2 groups, each group working on one set of k-points		{{TAG\|KPAR}} = 4 # make 4 groups, each group working on one set of k-points
	{{~~TAGBL~~\|NCORE}} = 4 # one orbital handled by 4 cores		{{TAG\|NCORE}} = 4 # one orbital handled by 4 cores
	{{~~TAGBL~~\|LREAL}} = A # real space projection; slightly less accurate but faster		{{TAG\|LREAL}} = A # real space projection; slightly less accurate but faster