Vasprun.xml - Revision history

Csheldon: /* Reading vasprun.xml */

2026-06-17T08:25:37Z

Reading vasprun.xml

← Older revision		Revision as of 08:25, 17 June 2026
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	There are plenty of other Python packages that can be used, or other languages if you prefer, which we will not describe here.		There are plenty of other Python packages that can be used, or other languages if you prefer, which we will not describe here.

			=== Terminal commands ===
			==== xmllint ====
			The [https://xmllint.com/ xmllint] tool can be used to view the contents of the {{FILE\|vasprun.xml}} file based from command line. E.g.,
			<syntaxhighlight lang="shell">
			xmllint --xpath '//dos/partial' vasprun.xml
			</syntaxhighlight>
			will print the partial density of states to terminal.

			==== xmlstarlet ====
			Alternatively, the [https://xmlstar.sourceforge.net/ xmlstarlet] tool can be used {{FILE\|vasprun.xml}}, e.g.,
			<syntaxhighlight lang="shell">
			xmlstarlet sel -t -c '//dos/partial' vasprun.xml
			</syntaxhighlight>
			will print the partial density of states to terminal.

			There are several other command line tools that can be used for analysis, e.g., [https://pymatgen.org/#pmg-command-line-interface mpg] that we will not go into detail in here.

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

Csheldon at 07:52, 17 June 2026

2026-06-17T07:52:13Z

← Older revision		Revision as of 07:52, 17 June 2026
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	{{DISPLAYTITLE:vasprun.xml}}The {{FILE\|vasprun.xml}} is written in xml format and contains both, general output that is written for any calculation and specific output depending on the method or quantity that is being computed. Below you see details regarding the general output, while the specific output, e.g. the dielectric function ({{TAG\|LOPTICS}}), partial density of states ({{TAG\|LORBIT}}, the electronic self-energy ({{TAG\|LSELFENERGY}}) etc., are detailed on the corresponding tag documentation. Mind that newer features tend to write to {{FILE\|vaspout.h5}}. The {{FILE\|vaspout.h5}} should generally be preferred for reading large datasets.		{{DISPLAYTITLE:vasprun.xml}}The {{FILE\|vasprun.xml}} is written in xml format and contains both, general output that is written for any calculation and specific output depending on the method or quantity that is being computed. Below you see details regarding the general output, while the specific output, e.g. the dielectric function ({{TAG\|LOPTICS}}), partial density of states ({{TAG\|LORBIT}}), the electronic self-energy ({{TAG\|LSELFENERGY}}) etc., are detailed on the corresponding tag documentation. Mind that newer features tend to write to {{FILE\|vaspout.h5}}. The {{FILE\|vaspout.h5}} should generally be preferred for reading large datasets.

	== File format ==		== File format ==

Huebsch at 06:18, 17 June 2026

2026-06-17T06:18:44Z

← Older revision		Revision as of 06:18, 17 June 2026
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	The {{FILE\|vasprun.xml}} is written in xml format and contains both, general output that is written for any calculation and specific output depending on the method or quantity that is being computed. Below you see details regarding the general output, while the specific output, e.g. the dielectric function ({{TAG\|LOPTICS}}), partial density of states ({{TAG\|LORBIT}}, the electronic self-energy ({{TAG\|LSELFENERGY}}) etc., are detailed on the corresponding tag documentation. Mind that newer features tend to write to {{FILE\|vaspout.h5}}. The {{FILE\|vaspout.h5}} should generally be preferred for reading large datasets.		{{DISPLAYTITLE:vasprun.xml}}The {{FILE\|vasprun.xml}} is written in xml format and contains both, general output that is written for any calculation and specific output depending on the method or quantity that is being computed. Below you see details regarding the general output, while the specific output, e.g. the dielectric function ({{TAG\|LOPTICS}}), partial density of states ({{TAG\|LORBIT}}, the electronic self-energy ({{TAG\|LSELFENERGY}}) etc., are detailed on the corresponding tag documentation. Mind that newer features tend to write to {{FILE\|vaspout.h5}}. The {{FILE\|vaspout.h5}} should generally be preferred for reading large datasets.

	== File format ==		== File format ==

Huebsch: Huebsch moved page Construction:Vasprun.xml to Vasprun.xml without leaving a redirect

2026-06-17T06:17:22Z

Huebsch moved page Construction:Vasprun.xml to Vasprun.xml without leaving a redirect

← Older revision	Revision as of 06:17, 17 June 2026
(No difference)

Huebsch at 06:17, 17 June 2026

2026-06-17T06:17:04Z

@@ Line 1: / Line 1: @@
-There are three main output files: {{FILE|OUTCAR}} in human-readable format, {{FILE|vasprun.xml}} in xml format, and {{FILE|vaspout.h5}} in HDF5 format. The {{FILE|vasprun.xml}} file contains output from a calculation in XML format. It is written along with the human-readable {{FILE|OUTCAR}} and contains much of the same output in a more structured, hierarchical, tree-like form that is easy to process programmatically. A third option for output is the {{FILE|vaspout.h5}} format.
+The {{FILE|vasprun.xml}} is written in xml format and contains both, general output that is written for any calculation and specific output depending on the method or quantity that is being computed. Below you see details regarding the general output, while the specific output, e.g. the dielectric function ({{TAG|LOPTICS}}), partial density of states ({{TAG|LORBIT}}, the electronic self-energy ({{TAG|LSELFENERGY}}) etc., are detailed on the corresponding tag documentation. Mind that newer features tend to write to {{FILE|vaspout.h5}}. The {{FILE|vaspout.h5}} should generally be preferred for reading large datasets.
 == File format ==
@@ Line 211: / Line 211: @@
 === Ionic steps ===
-For runs with ionic motion (relaxations, [[:Category:Molecular Dynamics|MD]], [[:Category:Transition states|NEB]]), each ionic step is written as a sequence of flat blocks directly under <code><modeling></code>. There is no enclosing <code><calculation></code> element; each step contains:
+For runs with ionic motion ([[:Category:Ionic minimization|relaxations]], [[:Category:Molecular Dynamics|MD]], [[:Category:Transition states|NEB]]), each ionic step is written as a sequence of flat blocks directly under <code><modeling></code>. There is no enclosing <code><calculation></code> element; each step contains:
 <syntaxhighlight lang="xml">
@@ Line 247: / Line 247: @@
 === Electronic-structure calculation block ===
-For single-point calculations ({{TAG|NSW|0}}) and post-DFT methods (GW, BSE), VASP writes a single <code><calculation></code> block instead of per-step ionic-step blocks. It contains eigenvalues, the density of states (DOS), and — for optical calculations — the dielectric function.
+For a [[Setting up an electronic minimization|single-point electronic minimization calculations]] ({{TAG|NSW|0}}) and [[:Category:Many-body perturbation theory|post-DFT methods]] (GW, BSE), a single <code><calculation></code> block instead of per-step ionic-step blocks is written. It contains eigenvalues, the density of states (DOS), the partial DOS ({{TAG|LORBIT}}) and, for optical calculations, the dielectric function ({{TAG|LOPTICS}}).
-<syntaxhighlight lang="xml">
+For [[GW calculations]] (e.g., {{TAG|ALGO}}{{=}}EVGW0 or GW0), <code><eigenvalues></code> contains the quasiparticle energies updated by the GW self-energy. Multiple <code><dielectricfunction></code> blocks appear in the same <code><calculation></code>, each labelled by its <code>comment</code> attribute.
 === Final structure ===
-The ionic positions at the end of the run. For MD runs, this block also contains the final ionic velocities, suitable for restarting the trajectory.
+The ionic positions at the end of the run. For [[MD runs]], this block also contains the final ionic velocities (also see {{TAG|VELOCITY}} for {{FILE|vaspout.h5}} output), suitable for restarting the trajectory.
 <syntaxhighlight lang="xml">
@@ Line 437: / Line 366: @@
 == Related tags and articles ==
-* {{TAG|NWRITE}} — controls the verbosity of {{FILE|OUTCAR}}, but does not affect {{FILE|vasprun.xml}}.
+* {{FILE|OUTCAR}} — the human-readable logfile.
-* {{FILE|OUTCAR}} — the human-readable counterpart to {{FILE|vasprun.xml}}.
+* {{FILE|vaspout.h5}} — the HDF5 alternative to {{FILE|vasprun.xml}}, preferred for large runs and newer features.
 [[Category:Files]]
 [[Category:Output files]]

Csheldon: /* References */

2026-06-15T09:48:35Z

References

← Older revision		Revision as of 09:48, 15 June 2026
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	* {{FILE\|vaspout.h5}} — the HDF5 alternative to {{FILE\|vasprun.xml}}, preferred for large runs.		* {{FILE\|vaspout.h5}} — the HDF5 alternative to {{FILE\|vasprun.xml}}, preferred for large runs.

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

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

Csheldon at 16:20, 1 June 2026

2026-06-01T16:20:09Z

← Older revision		Revision as of 16:20, 1 June 2026
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	The {{FILE\|vasprun.xml}} file contains output from a calculation in XML format. It is written along with the human-readable {{FILE\|OUTCAR}} and contains much of the same output in a more structured, hierarchical, tree-like form that is easy to process programmatically. A third option for output is the {{FILE\|vaspout.h5}} format.		There are three main output files: {{FILE\|OUTCAR}} in human-readable format, {{FILE\|vasprun.xml}} in xml format, and {{FILE\|vaspout.h5}} in HDF5 format. The {{FILE\|vasprun.xml}} file contains output from a calculation in XML format. It is written along with the human-readable {{FILE\|OUTCAR}} and contains much of the same output in a more structured, hierarchical, tree-like form that is easy to process programmatically. A third option for output is the {{FILE\|vaspout.h5}} format.

	== File format ==		== File format ==

Csheldon at 07:39, 27 May 2026

2026-05-27T07:39:55Z

← Older revision		Revision as of 07:39, 27 May 2026
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	The {{FILE\|vasprun.xml}} file contains output from a calculation in XML format. It is written along with {{FILE\|OUTCAR}} and contains ~~all~~ of the same ~~physical~~ output ~~- i don't think that that's true, but~~ in a more structured, hierarchical, tree-like form that is easy to process ~~programmetically~~. A third option for output is the {{FILE\|vaspout.h5}} format.		The {{FILE\|vasprun.xml}} file contains output from a calculation in XML format. It is written along with the human-readable {{FILE\|OUTCAR}} and contains much of the same output in a more structured, hierarchical, tree-like form that is easy to process programmatically. A third option for output is the {{FILE\|vaspout.h5}} format.

	~~'''It records the complete set of input parameters, the crystal structure, and all computed quantities for every ionic step of the calculation. - check if this is correct'''~~

	In addition to {{FILE\|OUTCAR}}, {{FILE\|vasprun.xml}} is written automatically for every VASP run. All physical output that appears in {{FILE\|OUTCAR}} is also present here, but in a structured, hierarchical XML form that is straightforward to process programmatically.

	== File format ==		== File format ==

Csheldon: /* Direct XML parsing */

2026-05-27T07:19:39Z

Direct XML parsing

@@ Line 379: / Line 379: @@
 === Direct XML parsing ===
 For custom workflows, parse {{FILE|vasprun.xml}} with Python's standard library:
@@ Line 398: / Line 399: @@
          print(data)
 </syntaxhighlight>
-{{NB|mind|For large MD trajectories, use <code>xml.etree.ElementTree.iterparse</code> to stream the file element by element and avoid loading it entirely into memory.}}
+==== lxml ====
 == Related tags and articles ==

Csheldon: /* File format */

2026-05-27T06:54:26Z

File format

← Older revision		Revision as of 06:54, 27 May 2026
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	The overall layout of {{FILE\|vasprun.xml}} is:		The overall layout of {{FILE\|vasprun.xml}} is:

			<syntaxhighlight lang="xml">
	<modeling>		<modeling>
	<generator> ... </generator>		<generator> ... </generator>
Line 38:		Line 39:
	<structure name="finalpos"> ... </structure>		<structure name="finalpos"> ... </structure>
	</modeling>		</modeling>
			</syntaxhighlight>

	== Sections ==		== Sections ==