Vasprun.xml: Difference between revisions

Revision as of 13:49, 5 June 2025

In addition to OUTCAR, output from VASP is stored using XML format in the vasprun.xml file for ease of use. Below, the structure of such a file is given with links to the corresponding pages:

Contents of file

The structure of vasprun.xml has the following main hierarchy:

generator
incar
primitive cell
kpoints
parameters
atom info
structure
calculation

Each section will be shown, with links to the relevant pages in the Wiki.

Generator

Contains all the information about the calculation run.

program
- VASP
version
- VASP version
subversion
- Subversion and build details, including compilation details.
platform
- Operating system and compiler used.
date
- Date the calculation was performed (YYYY MM DD)
time
- Time the calculation was performed (HH:MM:SS)

Primitive cell

Input parameters read from the INCAR file.

SYSTEM
ISTART
ICHARG
ENCUT
ISMEAR
SIGMA

@@ Line 16: / Line 16: @@
 == Generator ==
+Contains all the information about the calculation run.
 * '''program'''
 ** VASP
 * '''version'''
-** The version of VASP
+** VASP version
 * '''subversion'''
-** When the version was released
+** Subversion and build details, including compilation details.
-** When it was compiled
 * '''platform'''
-** Platform (OS/ structure?) used for compiling? or for running calculation?
+** Operating system and compiler used.
 * '''date'''
-** Date of calculation
+** Date the calculation was performed (YYYY MM DD)
 * '''time'''
-** Time of calculation
+** Time the calculation was performed (HH:MM:SS)
+== Primitive cell ==
+Input parameters read from the INCAR file.
+* '''SYSTEM'''
+* '''{{TAG|ISTART}}'''
+* '''{{TAG|ICHARG}}'''
+* '''{{TAG|ENCUT}}'''
+* '''{{TAG|ISMEAR}}'''
+* '''{{TAG|SIGMA}}'''