POT - Revision history

Huebsch at 11:40, 22 June 2026

2026-06-22T11:40:22Z

← Older revision		Revision as of 11:40, 22 June 2026
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	The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT\|True}}, and it stores the local potential as the restart quantity for such calculations.		The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT\|True}}, and it stores the local potential as the restart quantity for such calculations.

	~~{{Available\|~~6.6.0}}		As of VASP 6.6.0, {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}} writes the content of the {{FILE\|POT}} file to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
	~~For~~ {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file ~~is written~~ to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
	{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}		{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}

Huebsch: Issue #64: fix tag-value markup in intro; note vaspwave.h5 path available since VASP 6.6.0

2026-06-22T11:38:22Z

Issue #64: fix tag-value markup in intro; note vaspwave.h5 path available since VASP 6.6.0

← Older revision		Revision as of 11:38, 22 June 2026
Line 1:		Line 1:
	The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT}}~~=.TRUE.~~, and it stores the local potential as the restart quantity for such calculations.		The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT\|True}}, and it stores the local potential as the restart quantity for such calculations.

			{{Available\|6.6.0}}
	For {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.		For {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
	{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}		{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}

Huebsch: Issue #64: document POT file — OEP trigger, CHGCAR-style format, spin representation

2026-06-22T11:31:43Z

Issue #64: document POT file — OEP trigger, CHGCAR-style format, spin representation

← Older revision		Revision as of 11:31, 22 June 2026
Line 1:		Line 1:
	The {{FILE\|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG\|LVTOT}}=T, and it ~~can be used to restart a calculation that requires~~ the local potential as a restart quantity~~, e.g.,~~ for ~~the optimized effective potential (OEP) method~~.		The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT}}=.TRUE., and it stores the local potential as the restart quantity for such calculations.

	For {{TAG\|LVTOT}}~~=T and~~ {{TAG\|LH5}}=T, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead.		For {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
			{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}

	~~If you are interested in~~ the ~~local~~ potential ~~as a quantity~~ (~~and not interested~~ in ~~restarting a calculation~~)~~, we recommend~~ the {{FILE\|~~LOCPOT~~}} ~~file and/or setting~~ {{TAG\|~~WRT_POTENTIAL~~}}.		== Format ==
			The {{FILE\|POT}} file uses the same block format as the {{FILE\|CHGCAR}} file, with the potential (in eV) in place of the charge density. Each block consists of:
			* Structure in {{FILE\|POSCAR}} format
			* FFT-grid dimensions {{TAG\|NGXF}}, {{TAG\|NGYF}}, {{TAG\|NGZF}}
			* The local potential on the FFT grid, written with multiple real numbers per line (data runs fastest over NX, slowest over NZ, as for {{FILE\|CHGCAR}})
			* The PAW augmentation part

	~~The format~~ is ~~similar to that~~ of the {{TAG\|~~LOCPOT~~}} ~~file but it additionally contains the~~ augmentation part at the ~~end~~ of ~~each block~~.		Unlike {{FILE\|CHGCAR}}, which stores the charge density and magnetization, the potential is written in the following spin representation:
			* Non-spin-polarized calculations: a single block with the total local potential.
			* Collinear spin-polarized calculations ({{TAG\|ISPIN\|2}}): two blocks, the spin-up and spin-down potentials.
			* Noncollinear calculations ({{TAG\|LNONCOLLINEAR\|True}}): the (density, magnetization) representation, i.e., the scalar potential and the three components of the magnetic field, in the spinor basis set by {{TAG\|SAXIS}}.

			Each potential block is followed by its corresponding PAW augmentation part.
			{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by {{TAG\|LMAXMIX}}. See {{TAG\|LMAXMIX}} for the consequences of restarting without the appropriate one-center occupancies.}}

	== Related tags and articles ==		== Related tags and articles ==
	[[Restart and output files cheat sheet]]		[[Restart and output files cheat sheet]]

			{{FILE\|CHGCAR}},
	{{FILE\|LOCPOT}},		{{FILE\|LOCPOT}},
			{{FILE\|vaspwave.h5}},
	{{TAG\|LVTOT}},		{{TAG\|LVTOT}},
	{{TAG\|LVHAR}},		{{TAG\|LVHAR}},
	{{TAG\|WRT_POTENTIAL}}		{{TAG\|WRT_POTENTIAL}},
			{{TAG\|LH5}},
			{{TAG\|LMAXMIX}}

	[[Category:Files]][[Category:Output files]][[Category:Potential]]		[[Category:Files]][[Category:Output files]][[Category:Potential]]

Hampel: /* Related tags and articles */

2026-06-17T07:32:47Z

Schlipf: /* Related tags and articles */

2024-06-10T15:42:53Z

Huebsch at 08:53, 7 February 2024

2024-02-07T08:53:26Z

← Older revision		Revision as of 08:53, 7 February 2024
Line 8:		Line 8:

	== Related tags and articles ==		== Related tags and articles ==
	{{~~TAG~~\|LOCPOT}},		{{FILE\|LOCPOT}},
	{{TAG\|LVTOT}},		{{TAG\|LVTOT}},
	{{TAG\|LVHAR}},		{{TAG\|LVHAR}},

Huebsch at 07:49, 7 February 2024

2024-02-07T07:49:23Z

← Older revision		Revision as of 07:49, 7 February 2024
Line 5:		Line 5:
	If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE\|LOCPOT}} file and/or setting {{TAG\|WRT_POTENTIAL}}.		If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE\|LOCPOT}} file and/or setting {{TAG\|WRT_POTENTIAL}}.

	The format is similar to that of the {{TAG\|LOCPOT}} file but it additionally contains the augmentation part at the end of each ~~blog~~.		The format is similar to that of the {{TAG\|LOCPOT}} file but it additionally contains the augmentation part at the end of each block.

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

Huebsch: Created page with "The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method. For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead. If you are interested in the local potential as a..."

2024-02-07T07:28:27Z

Created page with "The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method. For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead. If you are interested in the local potential as a..."

New page

The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method.

For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead.

If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE|LOCPOT}} file and/or setting {{TAG|WRT_POTENTIAL}}.

The format is similar to that of the {{TAG|LOCPOT}} file but it additionally contains the augmentation part at the end of each blog.

== Related tags and articles ==
{{TAG|LOCPOT}},
{{TAG|LVTOT}},
{{TAG|LVHAR}},
{{TAG|WRT_POTENTIAL}}

[[Category:Files]][[Category:Output files]]

← Older revision		Revision as of 11:40, 22 June 2026
Line 1:		Line 1:
	The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT\|True}}, and it stores the local potential as the restart quantity for such calculations.		The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT\|True}}, and it stores the local potential as the restart quantity for such calculations.

	~~{{Available\|~~6.6.0}}		As of VASP 6.6.0, {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}} writes the content of the {{FILE\|POT}} file to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
	~~For~~ {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file ~~is written~~ to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
	{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}		{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}

← Older revision		Revision as of 11:38, 22 June 2026
Line 1:		Line 1:
	The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT}}~~=.TRUE.~~, and it stores the local potential as the restart quantity for such calculations.		The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT\|True}}, and it stores the local potential as the restart quantity for such calculations.

			{{Available\|6.6.0}}
	For {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.		For {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
	{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}		{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}

← Older revision		Revision as of 11:31, 22 June 2026
Line 1:		Line 1:
	The {{FILE\|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG\|LVTOT}}=T, and it ~~can be used to restart a calculation that requires~~ the local potential as a restart quantity~~, e.g.,~~ for ~~the optimized effective potential (OEP) method~~.		The {{FILE\|POT}} file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when {{TAG\|LVTOT}}=.TRUE., and it stores the local potential as the restart quantity for such calculations.

	For {{TAG\|LVTOT}}~~=T and~~ {{TAG\|LH5}}=T, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead.		For {{TAG\|LVTOT\|True}} together with {{TAG\|LH5\|True}}, the content of the {{FILE\|POT}} file is written to the restart file {{FILE\|vaspwave.h5}} instead. When restarting, a legacy {{FILE\|POT}} file is used in preference to {{FILE\|vaspwave.h5}} if both are present.
			{{NB\|tip\|If you are interested in the local potential as a quantity (and not in restarting a calculation), use the {{FILE\|LOCPOT}} file and/or the {{TAG\|WRT_POTENTIAL}} tag instead.}}

	~~If you are interested in~~ the ~~local~~ potential ~~as a quantity~~ (~~and not interested~~ in ~~restarting a calculation~~)~~, we recommend~~ the {{FILE\|~~LOCPOT~~}} ~~file and/or setting~~ {{TAG\|~~WRT_POTENTIAL~~}}.		== Format ==
			The {{FILE\|POT}} file uses the same block format as the {{FILE\|CHGCAR}} file, with the potential (in eV) in place of the charge density. Each block consists of:
			* Structure in {{FILE\|POSCAR}} format
			* FFT-grid dimensions {{TAG\|NGXF}}, {{TAG\|NGYF}}, {{TAG\|NGZF}}
			* The local potential on the FFT grid, written with multiple real numbers per line (data runs fastest over NX, slowest over NZ, as for {{FILE\|CHGCAR}})
			* The PAW augmentation part

	~~The format~~ is ~~similar to that~~ of the {{TAG\|~~LOCPOT~~}} ~~file but it additionally contains the~~ augmentation part at the ~~end~~ of ~~each block~~.		Unlike {{FILE\|CHGCAR}}, which stores the charge density and magnetization, the potential is written in the following spin representation:
			* Non-spin-polarized calculations: a single block with the total local potential.
			* Collinear spin-polarized calculations ({{TAG\|ISPIN\|2}}): two blocks, the spin-up and spin-down potentials.
			* Noncollinear calculations ({{TAG\|LNONCOLLINEAR\|True}}): the (density, magnetization) representation, i.e., the scalar potential and the three components of the magnetic field, in the spinor basis set by {{TAG\|SAXIS}}.

			Each potential block is followed by its corresponding PAW augmentation part.
			{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by {{TAG\|LMAXMIX}}. See {{TAG\|LMAXMIX}} for the consequences of restarting without the appropriate one-center occupancies.}}

	== Related tags and articles ==		== Related tags and articles ==
	[[Restart and output files cheat sheet]]		[[Restart and output files cheat sheet]]

			{{FILE\|CHGCAR}},
	{{FILE\|LOCPOT}},		{{FILE\|LOCPOT}},
			{{FILE\|vaspwave.h5}},
	{{TAG\|LVTOT}},		{{TAG\|LVTOT}},
	{{TAG\|LVHAR}},		{{TAG\|LVHAR}},
	{{TAG\|WRT_POTENTIAL}}		{{TAG\|WRT_POTENTIAL}},
			{{TAG\|LH5}},
			{{TAG\|LMAXMIX}}

	[[Category:Files]][[Category:Output files]][[Category:Potential]]		[[Category:Files]][[Category:Output files]][[Category:Potential]]

← Older revision		Revision as of 07:32, 17 June 2026
Line 8:		Line 8:

	== Related tags and articles ==		== Related tags and articles ==
			[[Restart and output files cheat sheet]]

	{{FILE\|LOCPOT}},		{{FILE\|LOCPOT}},
	{{TAG\|LVTOT}},		{{TAG\|LVTOT}},

← Older revision		Revision as of 15:42, 10 June 2024
Line 13:		Line 13:
	{{TAG\|WRT_POTENTIAL}}		{{TAG\|WRT_POTENTIAL}}

	[[Category:Files]][[Category:Output files]]		[[Category:Files]][[Category:Output files]][[Category:Potential]]