Restart and output files cheat sheet - Revision history

Huebsch at 12:40, 17 June 2026

2026-06-17T12:40:45Z

← Older revision		Revision as of 12:40, 17 June 2026
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	Tags: {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LCHARGH5}}, {{TAG\|LTAU}}, {{TAG\|LVTOT}}, {{TAG\|LH5}}, {{TAG\|ISTART}}, {{TAG\|ICHARG}}		Tags: {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LCHARGH5}}, {{TAG\|LTAU}}, {{TAG\|LVTOT}}, {{TAG\|LH5}}, {{TAG\|ISTART}}, {{TAG\|ICHARG}}

	~~== References ==~~
	~~<references/>~~

	~~<!-- On publication, remove the "Construction:" prefix and add the categories:~~
	[[Category:Howto]][[Category:Charge density]]		[[Category:Howto]][[Category:Charge density]]
	~~-->~~

Hampel: Add "Recognizing which restart file was read" section with real VASP 6.6 stdout excerpts (none / WAVECAR / WAVECAR+CHGCAR / vaspwave.h5); demonstrates KnownIssue73

2026-06-17T08:11:54Z

Add "Recognizing which restart file was read" section with real VASP 6.6 stdout excerpts (none / WAVECAR / WAVECAR+CHGCAR / vaspwave.h5); demonstrates KnownIssue73

@@ Line 69: / Line 69: @@
 {{NB|mind|Reading the charge density back from {{FILE|vaspwave.h5}} is not yet implemented. A fixed-density restart ({{TAG|ICHARG|11}}) cannot use a {{FILE|vaspwave.h5}} that was written with {{TAG|LH5|.TRUE.}}; write the {{FILE|CHGCAR}} for such restarts. See [[Known issues#KnownIssue73]].}}
 {{NB|mind|This page describes VASP 6.5 and later. HDF5 output ({{FILE|vaspwave.h5}}) is available as of VASP 6.0, and additional datasets are written as of VASP 6.6.0. In VASP 6.0 to 6.4.2 the default of {{TAG|LCHARG}} was <code>.NOT.</code>{{TAG|LH5}}, and some combinations with {{TAG|LH5|.TRUE.}} still wrote the legacy {{FILE|CHGCAR}}.}}
 == Related tags and articles ==

Hampel: /* Overview table */

2026-06-17T07:31:29Z

Overview table

← Older revision		Revision as of 07:31, 17 June 2026
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	== Overview table ==		== Overview table ==

	The table ~~covers the wavefunctions and the charge density~~ for every combination of effective (i.e., after applying the defaults) tag values. ✓ marks a written file, — a file that is not written. The highlighted row is the default configuration. The kinetic energy density ({{FILE\|TAUCAR}}) and the OEP local potential ({{FILE\|POT}}) follow the same pattern as the charge density, additionally gated by {{TAG\|LTAU}} and {{TAG\|LVTOT}}.		The table gives an overview of written restart files for every combination of effective (i.e., after applying the defaults) tag values. ✓ marks a written file, — a file that is not written. The highlighted row is the default configuration. The kinetic energy density ({{FILE\|TAUCAR}}) and the OEP local potential ({{FILE\|POT}}) follow the same pattern as the charge density, additionally gated by {{TAG\|LTAU}} and {{TAG\|LVTOT}}.

	{\| class="wikitable" style="text-align:center;"		{\| class="wikitable" style="text-align:center;"

Hampel: /* How the tags interact */

2026-06-17T07:30:25Z

How the tags interact

← Older revision		Revision as of 07:30, 17 June 2026
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	* {{FILE\|TAUCAR}} — like {{FILE\|CHGCAR}}, but additionally requires {{TAG\|LTAU\|.TRUE.}}; the {{FILE\|vaspwave.h5}} group <code>/kinetic_energy_density</code> follows the <code>/charge</code> rule. {{TAG\|LTAU}} defaults to {{TAG\|LTAU\|.TRUE.}} for meta-GGA functionals.		* {{FILE\|TAUCAR}} — like {{FILE\|CHGCAR}}, but additionally requires {{TAG\|LTAU\|.TRUE.}}; the {{FILE\|vaspwave.h5}} group <code>/kinetic_energy_density</code> follows the <code>/charge</code> rule. {{TAG\|LTAU}} defaults to {{TAG\|LTAU\|.TRUE.}} for meta-GGA functionals.
	* {{FILE\|POT}} — {{TAG\|LVTOT\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}; the {{FILE\|vaspwave.h5}} group <code>/potential</code> requires {{TAG\|LVTOT\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}. Only OEP and hybrid-functional OEP calculations write {{FILE\|POT}}.		* {{FILE\|POT}} — {{TAG\|LVTOT\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}; the {{FILE\|vaspwave.h5}} group <code>/potential</code> requires {{TAG\|LVTOT\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}. Only OEP and hybrid-functional OEP calculations write {{FILE\|POT}}.
	{{NB\|mind\|{{FILE\|CHG}} is written together with {{FILE\|CHGCAR}} under the same condition, but it omits the PAW one-center occupancies. Like {{FILE\|LOCPOT}}, it is an analysis file and not a restart file.}}

	=== Defaults ===		=== Defaults ===

Hampel at 07:29, 17 June 2026

2026-06-17T07:29:02Z

← Older revision		Revision as of 07:29, 17 June 2026
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	VASP can continue a calculation from the converged results of a previous run instead of restarting the electronic minimization from scratch. The wavefunctions are reused through {{TAG\|ISTART}} and the charge density through {{TAG\|ICHARG}}; some methods additionally need the kinetic energy density or the local potential. The files that store these quantities are the ''restart files''.		VASP can continue a calculation from the converged results of a previous run instead of restarting the electronic minimization from scratch. The wavefunctions are reused through {{TAG\|ISTART}} and the charge density through {{TAG\|ICHARG}}; some methods additionally need the kinetic energy density or the local potential. The files that store these quantities are the ''restart files''.

	The restart files are {{FILE\|WAVECAR}} (wavefunctions), {{FILE\|CHGCAR}} (charge density together with the PAW one-center occupancies), {{FILE\|TAUCAR}} (kinetic energy density, for meta-GGA functionals), and {{FILE\|POT}} (local potential, for ~~OEP and hybrid-functional~~ OEP calculations). Alternatively, these quantities are written to the single HDF5 file {{FILE\|vaspwave.h5}}. The restart files differ from analysis and visualization output such as {{FILE\|CHG}}, {{FILE\|LOCPOT}}, {{FILE\|DOSCAR}}, or {{FILE\|vasprun.xml}}: the latter store derived or reduced quantities (for example, {{FILE\|CHG}} omits the PAW one-center occupancies) and are not read back to continue a calculation.		The restart files are {{FILE\|WAVECAR}} (wavefunctions), {{FILE\|CHGCAR}} (charge density together with the PAW one-center occupancies), {{FILE\|TAUCAR}} (kinetic energy density, for meta-GGA functionals), and {{FILE\|POT}} (local potential, for OEP calculations). Alternatively, these quantities are written to the single HDF5 file {{FILE\|vaspwave.h5}}. The restart files differ from analysis and visualization output such as {{FILE\|CHG}}, {{FILE\|LOCPOT}}, {{FILE\|DOSCAR}}, or {{FILE\|vasprun.xml}}: the latter store derived or reduced quantities (for example, {{FILE\|CHG}} omits the PAW one-center occupancies) and are not read back to continue a calculation.

	Which restart files are written, and whether in the legacy format or in {{FILE\|vaspwave.h5}}, is controlled by {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LTAU}}, {{TAG\|LVTOT}}, {{TAG\|LH5}}, and {{TAG\|LCHARGH5}}.		Which restart files are written, and whether in the legacy format or in {{FILE\|vaspwave.h5}}, is controlled by {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LTAU}}, {{TAG\|LVTOT}}, {{TAG\|LH5}}, and {{TAG\|LCHARGH5}}.

Hampel: Revise per feedback: restart-file intro + definition, add LTAU/LVTOT (TAUCAR/POT), reframe LCHARGH5, drop CHG from table (note it tracks CHGCAR), link KnownIssue73 (ICHARG=11), group NB boxes

2026-06-16T13:08:08Z

Revise per feedback: restart-file intro + definition, add LTAU/LVTOT (TAUCAR/POT), reframe LCHARGH5, drop CHG from table (note it tracks CHGCAR), link KnownIssue73 (ICHARG=11), group NB boxes

Show changes

Hampel: Hampel moved page Construction:Restart and output files cheat sheet to Restart and output files cheat sheet

2026-06-11T18:40:16Z

Hampel moved page Construction:Restart and output files cheat sheet to Restart and output files cheat sheet

← Older revision	Revision as of 18:40, 11 June 2026
(No difference)

Hampel: Add footnote on CHGCAR rule: meta-GGA writes kinetic energy density (TAUCAR / vaspwave.h5 /kinetic_energy_density) analogous to the charge density

2026-06-11T08:40:18Z

Add footnote on CHGCAR rule: meta-GGA writes kinetic energy density (TAUCAR / vaspwave.h5 /kinetic_energy_density) analogous to the charge density

← Older revision		Revision as of 08:40, 11 June 2026
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	* {{FILE\|WAVECAR}} — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}		* {{FILE\|WAVECAR}} — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}
	* {{FILE\|vaspwave.h5}} group <code>/wave</code> — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}		* {{FILE\|vaspwave.h5}} group <code>/wave</code> — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}
	* {{FILE\|CHGCAR}} and {{FILE\|CHG}} — {{TAG\|LCHARG\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}		* {{FILE\|CHGCAR}} and {{FILE\|CHG}} — {{TAG\|LCHARG\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}<ref>For a meta-GGA functional (a {{TAG\|METAGGA}} that requires the kinetic energy density), {{TAG\|LTAU}} defaults to {{TAG\|LTAU\|.TRUE.}}. The kinetic energy density is then written analogously to the charge density: to {{FILE\|TAUCAR}} (or, under the same {{TAG\|LH5}}/{{TAG\|LCHARGH5}} rules, to the {{FILE\|vaspwave.h5}} group <code>/kinetic_energy_density</code>).</ref>
	* {{FILE\|vaspwave.h5}} group <code>/charge</code> — {{TAG\|LCHARGH5\|.TRUE.}}		* {{FILE\|vaspwave.h5}} group <code>/charge</code> — {{TAG\|LCHARGH5\|.TRUE.}}

Hampel at 08:12, 11 June 2026

2026-06-11T08:12:56Z

← Older revision		Revision as of 08:12, 11 June 2026
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	{{TAG\|LCHARGH5}} is the only tag whose default is not fixed: when it is not set, its value is {{TAG\|LH5}} <code>.AND.</code> {{TAG\|LCHARG}}. As a result, switching to HDF5 output with {{TAG\|LH5\|.TRUE.}} writes the charge density to {{FILE\|vaspwave.h5}} automatically (as long as {{TAG\|LCHARG\|.TRUE.}}), while an explicit {{TAG\|LCHARGH5\|.FALSE.}} suppresses it.		{{TAG\|LCHARGH5}} is the only tag whose default is not fixed: when it is not set, its value is {{TAG\|LH5}} <code>.AND.</code> {{TAG\|LCHARG}}. As a result, switching to HDF5 output with {{TAG\|LH5\|.TRUE.}} writes the charge density to {{FILE\|vaspwave.h5}} automatically (as long as {{TAG\|LCHARG\|.TRUE.}}), while an explicit {{TAG\|LCHARGH5\|.FALSE.}} suppresses it.
			{{NB\|tip\|To plot the charge density with {{py4vasp}} while still writing restart information to the legacy {{FILE\|WAVECAR}}, set {{TAG\|LCHARGH5\|.TRUE.}} together with {{TAG\|LH5\|.FALSE.}}.}}

	== Overview table ==		== Overview table ==
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	\| .FALSE. \|\| .FALSE. \|\| .TRUE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| — \|\| ✓		\| .FALSE. \|\| .FALSE. \|\| .TRUE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| — \|\| ✓
	\|}		\|}

	~~== Recommendations and advice ==~~

	~~{{NB\|tip\|To plot the charge density with {{py4vasp}} while still writing restart information to the legacy {{FILE\|WAVECAR}}, set {{TAG\|LCHARGH5\|.TRUE.}} together with {{TAG\|LH5\|.FALSE.}}.}}~~

	{{NB\|mind\|The tag {{TAG\|LWAVEH5}} has no effect in current versions of VASP and is ignored. Use {{TAG\|LH5}} to redirect the wavefunctions to {{FILE\|vaspwave.h5}}.}}		{{NB\|mind\|The tag {{TAG\|LWAVEH5}} has no effect in current versions of VASP and is ignored. Use {{TAG\|LH5}} to redirect the wavefunctions to {{FILE\|vaspwave.h5}}.}}
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	== Related tags and articles ==		== Related tags and articles ==

	Files: {{FILE\|WAVECAR}}, {{FILE\|CHGCAR}}, {{FILE\|CHG}}, {{FILE\|vaspwave.h5}}		Files: {{FILE\|WAVECAR}}, {{FILE\|CHGCAR}}, {{FILE\|CHG}}, {{FILE\|vaspwave.h5}}, {{FILE\|TAUCAR}}

	Tags: {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LH5}}, {{TAG\|LCHARGH5}}, {{TAG\|LTAU}}		Tags: {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LH5}}, {{TAG\|LCHARGH5}}, {{TAG\|LTAU}}

Hampel: Draft restart/output-files cheat sheet: tag-interaction rules, defaults, 16-row overview table, recommendations, related tags (#1534 / WI 291)

2026-06-10T13:16:50Z

Draft restart/output-files cheat sheet: tag-interaction rules, defaults, 16-row overview table, recommendations, related tags (#1534 / WI 291)

← Older revision		Revision as of 13:16, 10 June 2026
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	~~under construction~~		The restart and output files {{FILE\|WAVECAR}}, {{FILE\|CHGCAR}}, {{FILE\|CHG}}, and {{FILE\|vaspwave.h5}} store the wavefunctions and the charge density that VASP writes at the end of a run. Four tags control which files are written and in which format: {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LH5}}, and {{TAG\|LCHARGH5}}.

			== How the tags interact ==

			{{TAG\|LWAVE}} and {{TAG\|LCHARG}} decide '''whether''' the wavefunctions and the charge density are written. {{TAG\|LH5}} decides '''where''' they go: the legacy files ({{FILE\|WAVECAR}}, {{FILE\|CHGCAR}}, {{FILE\|CHG}}) for {{TAG\|LH5\|.FALSE.}}, or {{FILE\|vaspwave.h5}} for {{TAG\|LH5\|.TRUE.}}. Setting {{TAG\|LH5\|.TRUE.}} therefore suppresses the legacy files entirely. {{TAG\|LCHARGH5}} is the exception: it writes the charge density to {{FILE\|vaspwave.h5}} independently of {{TAG\|LH5}}, so that the density is available for plotting with {{py4vasp}} while restart information is still written to the legacy files.

			A file is written according to the following rules:
			* {{FILE\|WAVECAR}} — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}
			* {{FILE\|vaspwave.h5}} group <code>/wave</code> — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}
			* {{FILE\|CHGCAR}} and {{FILE\|CHG}} — {{TAG\|LCHARG\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}
			* {{FILE\|vaspwave.h5}} group <code>/charge</code> — {{TAG\|LCHARGH5\|.TRUE.}}

			=== Defaults ===

			The defaults of {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, and {{TAG\|LH5}} are fixed and do not depend on the other tags:
			* {{TAG\|LWAVE\|.TRUE.}}
			* {{TAG\|LCHARG\|.TRUE.}}
			* {{TAG\|LH5\|.FALSE.}}

			{{TAG\|LCHARGH5}} is the only tag whose default is not fixed: when it is not set, its value is {{TAG\|LH5}} <code>.AND.</code> {{TAG\|LCHARG}}. As a result, switching to HDF5 output with {{TAG\|LH5\|.TRUE.}} writes the charge density to {{FILE\|vaspwave.h5}} automatically (as long as {{TAG\|LCHARG\|.TRUE.}}), while an explicit {{TAG\|LCHARGH5\|.FALSE.}} suppresses it.

			== Overview table ==

			The table lists every combination of effective (i.e., after applying the defaults) tag values and the files that are written. ✓ marks a written file, — a file that is not written. The highlighted row is the default configuration.

			{\| class="wikitable" style="text-align:center;"
			\|+ Output files written for each effective tag combination
			! {{TAG\|LWAVE}} !! {{TAG\|LCHARG}} !! {{TAG\|LH5}} !! {{TAG\|LCHARGH5}} !! {{FILE\|WAVECAR}} !! {{FILE\|CHGCAR}} !! {{FILE\|CHG}} !! {{FILE\|vaspwave.h5}} /wave !! {{FILE\|vaspwave.h5}} /charge
			\|- style="background:#eaffea;"
			\| .TRUE. \|\| .TRUE. \|\| .FALSE. \|\| .FALSE. \|\| ✓ \|\| ✓ \|\| ✓ \|\| — \|\| —
			\|-
			\| .TRUE. \|\| .TRUE. \|\| .FALSE. \|\| .TRUE. \|\| ✓ \|\| ✓ \|\| ✓ \|\| — \|\| ✓
			\|-
			\| .TRUE. \|\| .FALSE. \|\| .FALSE. \|\| .FALSE. \|\| ✓ \|\| — \|\| — \|\| — \|\| —
			\|-
			\| .TRUE. \|\| .FALSE. \|\| .FALSE. \|\| .TRUE. \|\| ✓ \|\| — \|\| — \|\| — \|\| ✓
			\|-
			\| .FALSE. \|\| .TRUE. \|\| .FALSE. \|\| .FALSE. \|\| — \|\| ✓ \|\| ✓ \|\| — \|\| —
			\|-
			\| .FALSE. \|\| .TRUE. \|\| .FALSE. \|\| .TRUE. \|\| — \|\| ✓ \|\| ✓ \|\| — \|\| ✓
			\|-
			\| .FALSE. \|\| .FALSE. \|\| .FALSE. \|\| .FALSE. \|\| — \|\| — \|\| — \|\| — \|\| —
			\|-
			\| .FALSE. \|\| .FALSE. \|\| .FALSE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| — \|\| ✓
			\|-
			\| .TRUE. \|\| .TRUE. \|\| .TRUE. \|\| .FALSE. \|\| — \|\| — \|\| — \|\| ✓ \|\| —
			\|-
			\| .TRUE. \|\| .TRUE. \|\| .TRUE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| ✓ \|\| ✓
			\|-
			\| .TRUE. \|\| .FALSE. \|\| .TRUE. \|\| .FALSE. \|\| — \|\| — \|\| — \|\| ✓ \|\| —
			\|-
			\| .TRUE. \|\| .FALSE. \|\| .TRUE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| ✓ \|\| ✓
			\|-
			\| .FALSE. \|\| .TRUE. \|\| .TRUE. \|\| .FALSE. \|\| — \|\| — \|\| — \|\| — \|\| —
			\|-
			\| .FALSE. \|\| .TRUE. \|\| .TRUE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| — \|\| ✓
			\|-
			\| .FALSE. \|\| .FALSE. \|\| .TRUE. \|\| .FALSE. \|\| — \|\| — \|\| — \|\| — \|\| —
			\|-
			\| .FALSE. \|\| .FALSE. \|\| .TRUE. \|\| .TRUE. \|\| — \|\| — \|\| — \|\| — \|\| ✓
			\|}

			== Recommendations and advice ==

			{{NB\|tip\|To plot the charge density with {{py4vasp}} while still writing restart information to the legacy {{FILE\|WAVECAR}}, set {{TAG\|LCHARGH5\|.TRUE.}} together with {{TAG\|LH5\|.FALSE.}}.}}

			{{NB\|mind\|The tag {{TAG\|LWAVEH5}} has no effect in current versions of VASP and is ignored. Use {{TAG\|LH5}} to redirect the wavefunctions to {{FILE\|vaspwave.h5}}.}}

			{{NB\|mind\|This page describes VASP 6.5 and later. HDF5 output ({{FILE\|vaspwave.h5}}) is available as of VASP 6.0, and additional datasets are written as of VASP 6.6.0. In VASP 6.0 to 6.4.2 the default of {{TAG\|LCHARG}} was <code>.NOT.</code>{{TAG\|LH5}}, and some combinations with {{TAG\|LH5\|.TRUE.}} still wrote the legacy {{FILE\|CHGCAR}}.}}

			== Related tags and articles ==

			Files: {{FILE\|WAVECAR}}, {{FILE\|CHGCAR}}, {{FILE\|CHG}}, {{FILE\|vaspwave.h5}}

			Tags: {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LH5}}, {{TAG\|LCHARGH5}}, {{TAG\|LTAU}}

			== References ==
			<references/>

			<!-- On publication, remove the "Construction:" prefix and add the categories:
			[[Category:Howto]][[Category:Charge density]]
			-->

← Older revision		Revision as of 07:29, 17 June 2026
Line 1:		Line 1:
	VASP can continue a calculation from the converged results of a previous run instead of restarting the electronic minimization from scratch. The wavefunctions are reused through {{TAG\|ISTART}} and the charge density through {{TAG\|ICHARG}}; some methods additionally need the kinetic energy density or the local potential. The files that store these quantities are the ''restart files''.		VASP can continue a calculation from the converged results of a previous run instead of restarting the electronic minimization from scratch. The wavefunctions are reused through {{TAG\|ISTART}} and the charge density through {{TAG\|ICHARG}}; some methods additionally need the kinetic energy density or the local potential. The files that store these quantities are the ''restart files''.

	The restart files are {{FILE\|WAVECAR}} (wavefunctions), {{FILE\|CHGCAR}} (charge density together with the PAW one-center occupancies), {{FILE\|TAUCAR}} (kinetic energy density, for meta-GGA functionals), and {{FILE\|POT}} (local potential, for ~~OEP and hybrid-functional~~ OEP calculations). Alternatively, these quantities are written to the single HDF5 file {{FILE\|vaspwave.h5}}. The restart files differ from analysis and visualization output such as {{FILE\|CHG}}, {{FILE\|LOCPOT}}, {{FILE\|DOSCAR}}, or {{FILE\|vasprun.xml}}: the latter store derived or reduced quantities (for example, {{FILE\|CHG}} omits the PAW one-center occupancies) and are not read back to continue a calculation.		The restart files are {{FILE\|WAVECAR}} (wavefunctions), {{FILE\|CHGCAR}} (charge density together with the PAW one-center occupancies), {{FILE\|TAUCAR}} (kinetic energy density, for meta-GGA functionals), and {{FILE\|POT}} (local potential, for OEP calculations). Alternatively, these quantities are written to the single HDF5 file {{FILE\|vaspwave.h5}}. The restart files differ from analysis and visualization output such as {{FILE\|CHG}}, {{FILE\|LOCPOT}}, {{FILE\|DOSCAR}}, or {{FILE\|vasprun.xml}}: the latter store derived or reduced quantities (for example, {{FILE\|CHG}} omits the PAW one-center occupancies) and are not read back to continue a calculation.

	Which restart files are written, and whether in the legacy format or in {{FILE\|vaspwave.h5}}, is controlled by {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LTAU}}, {{TAG\|LVTOT}}, {{TAG\|LH5}}, and {{TAG\|LCHARGH5}}.		Which restart files are written, and whether in the legacy format or in {{FILE\|vaspwave.h5}}, is controlled by {{TAG\|LWAVE}}, {{TAG\|LCHARG}}, {{TAG\|LTAU}}, {{TAG\|LVTOT}}, {{TAG\|LH5}}, and {{TAG\|LCHARGH5}}.

← Older revision		Revision as of 08:40, 11 June 2026
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	* {{FILE\|WAVECAR}} — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}		* {{FILE\|WAVECAR}} — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}
	* {{FILE\|vaspwave.h5}} group <code>/wave</code> — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}		* {{FILE\|vaspwave.h5}} group <code>/wave</code> — {{TAG\|LWAVE\|.TRUE.}} and {{TAG\|LH5\|.TRUE.}}
	* {{FILE\|CHGCAR}} and {{FILE\|CHG}} — {{TAG\|LCHARG\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}		* {{FILE\|CHGCAR}} and {{FILE\|CHG}} — {{TAG\|LCHARG\|.TRUE.}} and {{TAG\|LH5\|.FALSE.}}<ref>For a meta-GGA functional (a {{TAG\|METAGGA}} that requires the kinetic energy density), {{TAG\|LTAU}} defaults to {{TAG\|LTAU\|.TRUE.}}. The kinetic energy density is then written analogously to the charge density: to {{FILE\|TAUCAR}} (or, under the same {{TAG\|LH5}}/{{TAG\|LCHARGH5}} rules, to the {{FILE\|vaspwave.h5}} group <code>/kinetic_energy_density</code>).</ref>
	* {{FILE\|vaspwave.h5}} group <code>/charge</code> — {{TAG\|LCHARGH5\|.TRUE.}}		* {{FILE\|vaspwave.h5}} group <code>/charge</code> — {{TAG\|LCHARGH5\|.TRUE.}}