POTCAR - Revision history

Ftran at 16:05, 28 November 2025

2025-11-28T16:05:09Z

← Older revision		Revision as of 16:05, 28 November 2025
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	==Related tags and sections==		==Related tags and sections==

	[[Available ~~potentials~~]], [[Prepare a POTCAR]], [[Choosing pseudopotentials]], [[Projector-augmented-wave formalism]]		[[Available pseudopotentials]], [[Prepare a POTCAR]], [[Choosing pseudopotentials]], [[Projector-augmented-wave formalism]]



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

Wolloch: /* File format */

2024-06-12T12:22:03Z

File format

← Older revision		Revision as of 12:22, 12 June 2024
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	{{NB\|mind\|The information below is not complete. However, we believe that it covers the most information required in practice. Some other tags are also documented in the {{FILE\|POTCAR}} file itself.}}		{{NB\|mind\|The information below is not complete. However, we believe that it covers the most information required in practice. Some other tags are also documented in the {{FILE\|POTCAR}} file itself.}}

	; {{TAG\|~~TITLE~~}}		; {{TAG\|TITEL}}
	: The first line in any {{FILE\|POTCAR}} file is the title of the pseudopotential. It is later printed again under the {{TAG\|~~TITLE~~}} tag. Depending on the potential set, this might be more or less verbose. In our example we have a [[Projector-augmented-wave_formalism\|PAW]] potential of Ti created with the PBE functional. The "_pv" suffix indicates that semicore ''p''-states are included as valence electrons. We also see that this potential was created in September of 2000.		: The first line in any {{FILE\|POTCAR}} file is the title of the pseudopotential. It is later printed again under the {{TAG\|TITEL}} tag. Depending on the potential set, this might be more or less verbose. In our example, we have a [[Projector-augmented-wave_formalism\|PAW]] potential of Ti created with the PBE functional. The "_pv" suffix indicates that semicore ''p''-states are included as valence electrons. We also see that this potential was created in September of 2000.
	:<code>TITEL = PAW_PBE Ti_pv 07Sep2000</code>		:<code>TITEL = PAW_PBE Ti_pv 07Sep2000</code>
	{{NB\|tip\|You may choose this string to indicate what pseudopotential you have used in your publication to ensure the reproducibility of your results.\|:}}		{{NB\|tip\|You may choose this string to indicate what pseudopotential you have used in your publication to ensure the reproducibility of your results.\|:}}

Huebsch at 09:23, 12 June 2024

2024-06-12T09:23:07Z

← Older revision		Revision as of 09:23, 12 June 2024
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	The {{FILE\|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species in the same order as in the {{FILE\|POSCAR}}. An example ~~command~~ to create the {{FILE\|POTCAR}} is		The {{FILE\|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species in the same order as in the {{FILE\|POSCAR}}. An example to create the {{FILE\|POTCAR}} file for a structure with three elements is
	cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR		cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR
			The order must be the same order as defined in the {{FILE\|POSCAR}} file.

	Also see:		Also see:
	* Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[~~Prepare~~ a POTCAR]].		* Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[Preparing a POTCAR]].

	* Guide on ~~checking which pseudopotential flavor is appropriate for a specific calculation~~: [[Choosing pseudopotentials]].		* Guide on recommendations: [[Choosing pseudopotentials]].
	{{NB\|important\| The settings in the {{FILE\|POTCAR}} file are read-only and must not be edited.}}		{{NB\|important\| The settings in the {{FILE\|POTCAR}} file are read-only and must not be edited.}}
	No standard usage of VASP requires modifying the {{FILE\|POTCAR}} file. Specifically, do not modify the {{TAG\|LEXCH}} tag in the {{FILE\|POTCAR}} file. If you want to select a different functional, set the {{TAG\|XC}}, {{TAG\|GGA}} or {{TAG\|METAGGA}} tag in the {{FILE\|INCAR}} file.		No standard usage of VASP requires modifying the {{FILE\|POTCAR}} file. Specifically, do not modify the {{TAG\|LEXCH}} tag in the {{FILE\|POTCAR}} file. If you want to select a different functional, set the {{TAG\|XC}}, {{TAG\|GGA}} or {{TAG\|METAGGA}} tag in the {{FILE\|INCAR}} file.

Huebsch: /* File Format */

2024-06-12T09:02:42Z

File Format

← Older revision		Revision as of 09:02, 12 June 2024
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	No standard usage of VASP requires modifying the {{FILE\|POTCAR}} file. Specifically, do not modify the {{TAG\|LEXCH}} tag in the {{FILE\|POTCAR}} file. If you want to select a different functional, set the {{TAG\|XC}}, {{TAG\|GGA}} or {{TAG\|METAGGA}} tag in the {{FILE\|INCAR}} file.		No standard usage of VASP requires modifying the {{FILE\|POTCAR}} file. Specifically, do not modify the {{TAG\|LEXCH}} tag in the {{FILE\|POTCAR}} file. If you want to select a different functional, set the {{TAG\|XC}}, {{TAG\|GGA}} or {{TAG\|METAGGA}} tag in the {{FILE\|INCAR}} file.

	==File ~~Format~~==		==File format==

	{{FILE\|POTCAR}} files contain a header section with some tags, and large blocks of tabulated data containing the actual pseudopotential.		{{FILE\|POTCAR}} files contain a header section with some tags, and large blocks of tabulated data containing the actual pseudopotential.

Huebsch at 13:57, 11 June 2024

2024-06-11T13:57:23Z

← Older revision		Revision as of 13:57, 11 June 2024
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	[[Available potentials]], [[Prepare a POTCAR]], [[Choosing pseudopotentials]], [[Projector-augmented-wave formalism]]		[[Available potentials]], [[Prepare a POTCAR]], [[Choosing pseudopotentials]], [[Projector-augmented-wave formalism]]

	~~==References==~~

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

Huebsch at 13:53, 11 June 2024

2024-06-11T13:53:43Z

← Older revision		Revision as of 13:53, 11 June 2024
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	The {{FILE\|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species in the same order as ~~the~~ in the {{FILE\|POSCAR}}. An example command to create the {{FILE\|POTCAR}} is		The {{FILE\|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species in the same order as in the {{FILE\|POSCAR}}. An example command to create the {{FILE\|POTCAR}} is
	cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR		cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR

Huebsch at 10:37, 11 June 2024

2024-06-11T10:37:13Z

← Older revision		Revision as of 10:37, 11 June 2024
Line 1:		Line 1:
	The {{FILE\|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species ~~used~~ in the ~~calculation~~.		The {{FILE\|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species in the same order as the in the {{FILE\|POSCAR}}. An example command to create the {{FILE\|POTCAR}} is
			cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR

	Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[Prepare a POTCAR]].		Also see:
			* Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[Prepare a POTCAR]].

	Guide on checking which pseudopotential flavor is appropriate for a specific calculation: [[Choosing pseudopotentials]].		* Guide on checking which pseudopotential flavor is appropriate for a specific calculation: [[Choosing pseudopotentials]].
	{{NB\|important\| The settings in the {{FILE\|POTCAR}} file are read-only and must not be edited.}}		{{NB\|important\| The settings in the {{FILE\|POTCAR}} file are read-only and must not be edited.}}
	No standard usage of VASP requires modifying the {{FILE\|POTCAR}} file. Specifically, do not modify the {{TAG\|LEXCH}} tag in the {{FILE\|POTCAR}} file. If you want to select a different functional, set the {{TAG\|XC}}, {{TAG\|GGA}} or {{TAG\|METAGGA}} tag in the {{FILE\|INCAR}} file.		No standard usage of VASP requires modifying the {{FILE\|POTCAR}} file. Specifically, do not modify the {{TAG\|LEXCH}} tag in the {{FILE\|POTCAR}} file. If you want to select a different functional, set the {{TAG\|XC}}, {{TAG\|GGA}} or {{TAG\|METAGGA}} tag in the {{FILE\|INCAR}} file.

Huebsch at 10:32, 11 June 2024

2024-06-11T10:32:13Z

@@ Line 1: / Line 1: @@
-The {{FILE|POTCAR}} file essentially contains the pseudopotential for each atomic species used in the calculation. If the number of species is larger than one, one simply concatenates the {{FILE|POTCAR}} files of the species. On a UNIX machine you might type the line
+The {{FILE|POTCAR}} file is a mandatory [[input file]]. It contains the [[pseudopotential]] for each atomic species used in the calculation.
- cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR > POTCAR
+Simple instructions to set up a {{FILE|POTCAR}} file with the correct format: [[Prepare a POTCAR]].
-to concatenate three {{FILE|POTCAR}} files. The first file will correspond to the first species in the {{FILE|POSCAR}} and the {{FILE|INCAR}} file etc.
+Guide on checking which pseudopotential flavor is appropriate for a specific calculation:  [[Choosing pseudopotentials]].
-{{NB|mind| It is a frequent error to give the wrong ordering in the {{FILE|POTCAR}} file!}}
+{{NB|important| The settings in the {{FILE|POTCAR}} file are read-only and must not be edited.}}
-For VASP version ≥ 3.2, the {{FILE|POTCAR}} file also contains information about the atoms, i.e., their mass [[POMASS]], their number of valence electrons [[ZVAL]], the energy of the reference configuration for which the pseudopotential was created, etc. If tags for the mass and valence exist in the {{FILE|INCAR}} file, they are checked against the parameters found in the {{FILE|POTCAR}} file, and error messages are printed. The  {{FILE|POTCAR}} files also contain a default energy cutoff ([[ENMAX]] and [[ENMIN]]); therefore, it is no longer necessary to specify {{TAG|ENCUT}} in the {{FILE|INCAR}} file. The value in the {{FILE|INCAR}} file overwrites the default in the {{FILE|POTCAR}} file. For {{FILE|POTCAR}} files with more than one species, the maximum cutoffs ([[ENMAX]] or [[ENMIN]]) are used for the calculation.
+==File Format==
-To decide which potentials to use in your calculations visit our list of [[available PAW potentials]]
+{{FILE|POTCAR}} files contain a header section with some tags, and large blocks of tabulated data containing the actual pseudopotential.
-----
+Some data, e.g., additional information about the kinetic-energy density of the core-electrons, is not available in all {{FILE|POTCAR}} files, but required for [[METAGGA#POTCAR_files:_required_information|METAGGA calculations]]
-[[Category:Files]][[Category:Input files]]
+All {{FILE|POTCAR}}s end with the line <code> End of Dataset</code>.

Ftran at 08:12, 20 October 2023

2023-10-20T08:12:55Z

← Older revision		Revision as of 08:12, 20 October 2023
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Huebsch at 09:46, 6 April 2022

2022-04-06T09:46:55Z

← Older revision		Revision as of 09:46, 6 April 2022
Line 6:		Line 6:
	{{NB\|mind\| It is a frequent error to give the wrong ordering in the {{FILE\|POTCAR}} file!}}		{{NB\|mind\| It is a frequent error to give the wrong ordering in the {{FILE\|POTCAR}} file!}}

	For VASP version ≥ 3.2, the {{FILE\|POTCAR}} file also contains information about the atoms, i.e., their mass [[POMASS]], their number of valence electrons [[ZVAL]], the energy of the reference configuration for which the pseudopotential was created etc. If tags for the mass and valence exist in the {{FILE\|INCAR}} file, they are checked against the parameters found in the {{FILE\|POTCAR}} file and error messages are printed. The {{FILE\|POTCAR}} files also contain a default energy cutoff ([[ENMAX]] and [[ENMIN]]); therefore, it is no longer necessary to specify {{TAG\|ENCUT}} in the {{FILE\|INCAR}} file. The value in the {{FILE\|INCAR}} file overwrites the default in the {{FILE\|POTCAR}} file. For {{FILE\|POTCAR}} files with more than one species, the maximum cutoffs ([[ENMAX]] or [[ENMIN]]) are used for the calculation.		For VASP version ≥ 3.2, the {{FILE\|POTCAR}} file also contains information about the atoms, i.e., their mass [[POMASS]], their number of valence electrons [[ZVAL]], the energy of the reference configuration for which the pseudopotential was created, etc. If tags for the mass and valence exist in the {{FILE\|INCAR}} file, they are checked against the parameters found in the {{FILE\|POTCAR}} file, and error messages are printed. The {{FILE\|POTCAR}} files also contain a default energy cutoff ([[ENMAX]] and [[ENMIN]]); therefore, it is no longer necessary to specify {{TAG\|ENCUT}} in the {{FILE\|INCAR}} file. The value in the {{FILE\|INCAR}} file overwrites the default in the {{FILE\|POTCAR}} file. For {{FILE\|POTCAR}} files with more than one species, the maximum cutoffs ([[ENMAX]] or [[ENMIN]]) are used for the calculation.
	{{NB\| important \| The {{FILE\|POTCAR}} file is meant to be used as read-only by the user. There is no standard usage of VASP that requires modifying the POTCAR file. Specifically do not modify the LEXCH tag in the POTCAR file: VASP recalculates the exchange correlation energy inside the PAW sphere using the functional specified in the INCAR file and corrects the atomic energies. For this to work properly, the original LEXCH tag must not be modified in the POTCAR file.}}		{{NB\| important \| The {{FILE\|POTCAR}} file is meant to be used as read-only by the user. There is no standard usage of VASP that requires modifying the POTCAR file. Specifically do not modify the LEXCH tag in the POTCAR file: VASP recalculates the exchange-correlation energy inside the PAW sphere using the functional specified in the INCAR file and corrects the atomic energies. For this to work properly, the original LEXCH tag must not be modified in the POTCAR file.}}

	To decide which potentials to use in your calculations visit our list of [[available PAW potentials]]		To decide which potentials to use in your calculations visit our list of [[available PAW potentials]]
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

← Older revision		Revision as of 12:22, 12 June 2024
Line 22:		Line 22:
	{{NB\|mind\|The information below is not complete. However, we believe that it covers the most information required in practice. Some other tags are also documented in the {{FILE\|POTCAR}} file itself.}}		{{NB\|mind\|The information below is not complete. However, we believe that it covers the most information required in practice. Some other tags are also documented in the {{FILE\|POTCAR}} file itself.}}

	; {{TAG\|~~TITLE~~}}		; {{TAG\|TITEL}}
	: The first line in any {{FILE\|POTCAR}} file is the title of the pseudopotential. It is later printed again under the {{TAG\|~~TITLE~~}} tag. Depending on the potential set, this might be more or less verbose. In our example we have a [[Projector-augmented-wave_formalism\|PAW]] potential of Ti created with the PBE functional. The "_pv" suffix indicates that semicore ''p''-states are included as valence electrons. We also see that this potential was created in September of 2000.		: The first line in any {{FILE\|POTCAR}} file is the title of the pseudopotential. It is later printed again under the {{TAG\|TITEL}} tag. Depending on the potential set, this might be more or less verbose. In our example, we have a [[Projector-augmented-wave_formalism\|PAW]] potential of Ti created with the PBE functional. The "_pv" suffix indicates that semicore ''p''-states are included as valence electrons. We also see that this potential was created in September of 2000.
	:<code>TITEL = PAW_PBE Ti_pv 07Sep2000</code>		:<code>TITEL = PAW_PBE Ti_pv 07Sep2000</code>
	{{NB\|tip\|You may choose this string to indicate what pseudopotential you have used in your publication to ensure the reproducibility of your results.\|:}}		{{NB\|tip\|You may choose this string to indicate what pseudopotential you have used in your publication to ensure the reproducibility of your results.\|:}}