POSCAR / XDATCAR / CHGCAR file reader

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User interface of the POSCAR file reader, which appears as part of a pipeline’s file source.

This file reader parses various file format variants written by the VASP simulation package.

OVITO can import atomic structures from POSCAR files, simulation trajectories from XDATCAR files, and charge density fields from CHGCAR files. The file reader supports both the standard and the direct format of POSCAR files.

XDATCAR files

When you import a XDATCAR file, OVITO will display the trajectory as a sequence of frames in the animation timeline. Important: This only works if the name of the file contains the string “XDATCAR”. Otherwise, the file is treated as a single-frame POSCAR file.

CHGCAR files

When you import a CHGCAR file, the charge density field is imported as a voxel grid in addition to the Particles structure, and OVITO will automatically insert the Create isosurface modifier into the data pipeline to visualize the field as an isosurface. CHGCAR files are detected automatically based on their contents.

For spin-polarized calculations, OVITO imports the total charge density (spin up + spin down) and the magnetization density (spin up - spin down) as separate field properties of the same voxel grid.

For noncollinear calculations, OVITO reads the total charge density and the magnetization density. The latter gets stored as a vectorial voxel field property with three components.

In all cases the field values loaded from the file get divided by the simulation cell volume during import.

Python parameters

The file reader accepts the following optional keyword parameters in a call to the import_file() or load() Python functions.

import_file(location, centering=False, generate_bonds=False)
Parameters:

  • centering (bool) – If True, the simulation cell and atomic coordinates are translated to center the box at the coordinate origin. If False, one corner of the simulation cell remains fixed at the coordinate origin.

  • generate_bonds (bool) – Activates the generation of ad-hoc bonds connecting the atoms loaded from the file. Ad-hoc bond generation is based on the van der Waals radii of the chemical elements. Alternatively, you can apply the CreateBondsModifier to the system after import, which provides more control over the generation of pair-wise bonds.

For CHGCAR files, field values are imported into a VoxelGrid object with identifier charge-density having one or more field properties:

  • Charge Density (total charge density)

  • Magnetization Density

    • For spin-polarized calculations: Scalar magnetization density (spin up - spin down)

    • For noncollinear calculations: Magnetization density vector with three components X, Y, and Z