VaspTools.jl

VaspTools.jl is a Julia package designed to streamline the analysis of VASP (Vienna Ab initio Simulation Package) output files. It provides a comprehensive suite of tools for parsing and visualizing data from VASP calculations, including electronic structure, band structure, density of states, and more. With a focus on ease of use and performance, VaspTools.jl leverages Julia's capabilities to handle large datasets efficiently.

CLI interface

• Change a specific parameter in the INCAR file: e.g., change the energy cutoff to 350 eV

vasptools set --par ENCUT --val 350

• Create a set of folders changing only one parameter: e.g., energy cutoff convergence testing

vasptools testpar --par ENCUT --val 300,350,400

Parsing

Atomic configurations

Read the POSCAR input file from VASP.

poscar_path = "path/to/POSCAR"

poscar = read_poscar(poscar_path)

One can also read the atomic configuration from an MD run from the XDATCAR file.

xdatcar_path = "path/to/XDATCAR"
xdatcar = read_xdatcar(xdatcar_path)

DFT Eigenvalues

Here's an example of how to read the EIGENVAL file from a VASP calculation and extract the k-points, energy bands and occupancies:

eigenval_path = "path/to/EIGENVAL"
# Read the EIGENVAL file
kpoints, E_bands, occs = read_eigenval(eigenval_path)

DFT Density of States (DOS)

To read the DOSCAR file and extract the density of states:

doscar_path = "path/to/DOSCAR"

# Read the DOSCAR file
dos, meta = read_doscar(doscar_path)