VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code

VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code

May 7, 2021 | Wei Wang, Nan Xu, Jin-Cheng Liu, Gang Tang, Wen-Tong Geng
VASPKIT is a command-line program designed to provide a powerful and user-friendly interface for high-throughput analysis of material properties from VASP data. It includes pre- and post-processing modules. The pre-processing module prepares input files for VASP calculations, performs symmetry analysis, supercell transformation, and generates k-paths for band structure calculations. The post-processing module extracts and analyzes data on elastic mechanics, electronic structure, charge density, electrostatic potential, and optical properties. VASPKIT can run in interactive or command-line mode and supports high-throughput calculations via bash scripts. It is compatible with Linux, macOS, and Windows. The program can calculate elastic, electronic, optical, and catalytic properties, including equation of state, elastic constants, carrier effective masses, Fermi surfaces, band structure unfolding, linear optical coefficients, joint density of states, transition dipole moments, and wave function plots. It also allows high-throughput calculations with low entry barriers, such as screening 2D semiconductors. VASPKIT is continuously developed and can be extended to work with outputs from other electronic structure packages. The pre-processing module handles crystal structure definitions, conversions, and k-path generation. The post-processing module calculates elastic constants using energy-strain and stress-strain methods, determines elastic stability, and computes bulk and shear moduli. It also calculates band structures, density of states, effective masses, charge density, electrostatic potential, Fermi surfaces, and wave function plots. VASPKIT supports band structure unfolding to compare supercell and primitive cell structures. It can analyze linear optical properties using the complex dielectric function and calculate optical spectra such as refractive index, extinction coefficient, and absorption coefficient. VASPKIT is a versatile tool for high-throughput computational analysis of material properties using VASP.VASPKIT is a command-line program designed to provide a powerful and user-friendly interface for high-throughput analysis of material properties from VASP data. It includes pre- and post-processing modules. The pre-processing module prepares input files for VASP calculations, performs symmetry analysis, supercell transformation, and generates k-paths for band structure calculations. The post-processing module extracts and analyzes data on elastic mechanics, electronic structure, charge density, electrostatic potential, and optical properties. VASPKIT can run in interactive or command-line mode and supports high-throughput calculations via bash scripts. It is compatible with Linux, macOS, and Windows. The program can calculate elastic, electronic, optical, and catalytic properties, including equation of state, elastic constants, carrier effective masses, Fermi surfaces, band structure unfolding, linear optical coefficients, joint density of states, transition dipole moments, and wave function plots. It also allows high-throughput calculations with low entry barriers, such as screening 2D semiconductors. VASPKIT is continuously developed and can be extended to work with outputs from other electronic structure packages. The pre-processing module handles crystal structure definitions, conversions, and k-path generation. The post-processing module calculates elastic constants using energy-strain and stress-strain methods, determines elastic stability, and computes bulk and shear moduli. It also calculates band structures, density of states, effective masses, charge density, electrostatic potential, Fermi surfaces, and wave function plots. VASPKIT supports band structure unfolding to compare supercell and primitive cell structures. It can analyze linear optical properties using the complex dielectric function and calculate optical spectra such as refractive index, extinction coefficient, and absorption coefficient. VASPKIT is a versatile tool for high-throughput computational analysis of material properties using VASP.
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