Vasprun.xml

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:

1. generator
2. incar
3. primitive cell
4. kpoints
5. parameters
6. atom info
7. structure
8. 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)

Incar

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.

Primitive cell

• Structure
  • Structure details of the primitive cell.
• Crystal
  • Crystal lattice information.
• Basis
  • Basis vectors of the primitive unit cell in Angstroms: [math]\displaystyle{ a_1, a_2, a_3 }[/math]
• Volume
  • Volume of the primitive unit cell in ų.
• Rec_Basis
  • Reciprocal lattice basis vectors: [math]\displaystyle{ b_1, b_2, b_3 }[/math]
• Positions
  • Atomic positions within the primitive cell (in direct coordinates). ?????
• Primitive_Index ?????
  • Index representing the primitive cell.

Kpoints

Specifies the Bloch vectors (k points) used in the KPOINTS file to sample the Brillouin zone.

• Generation
  • Method used for k-point generation: e.g., Monkhorst-Pack.
• Divisions
  • Divisions along each reciprocal lattice vector for the Monkhorst-Pack mesh.
• Usershift
  • User-defined shift for the k-point mesh.
• Genvec1
  • First generator vector for the k-points.
• Genvec2
  • Second generator vector for the k-points.
• Genvec3
  • Third generator vector for the k-points.
• Shift
  • Shift applied to the k-point mesh.
• Kpointlist
  • Explicit list of k-points in reciprocal space.
• Weights
  • Weights corresponding to each k-point.