Vasprun.xml: Difference between revisions

Revision as of 13:51, 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
- System description: e.g., face-centered cubic Silicon.
ISTART
- Controls how the wave functions are initialized.
ICHARG
- Controls how the charge density is initialized.
ENCUT
- Energy cutoff for plane-wave basis set in eV.
ISMEAR
- Smearing method for occupations.
SIGMA
- Smearing width in eV.

@@ Line 35: / Line 35: @@
 * '''SYSTEM'''
+** System description: e.g., face-centered cubic Silicon.
 * '''{{TAG|ISTART}}'''
+** Controls how the wave functions are initialized.
 * '''{{TAG|ICHARG}}'''
+** Controls how the charge density is initialized.
 * '''{{TAG|ENCUT}}'''
+** Energy cutoff for plane-wave basis set in eV.
 * '''{{TAG|ISMEAR}}'''
+** Smearing method for occupations.
 * '''{{TAG|SIGMA}}'''
+** Smearing width in eV.