Updated in Ver.2.0: This version of VASPMATE offers a comprehensive guidebook to clarify the general syntax format and rules, along with a detailed manual. For a list of commands, users can simply refer to VASPMATE --help. The manual for VASPMATE 2.0 provides extensive details on usage and includes practical examples. In addition to the existing functionalities, both basic and advanced, new convenient commands is included for operating on POSCAR, INCAR, KPOINTS, and POTCAR files. Version 2.0 also boasts automatic settings for high-throughput tasks, automated consistency and convergence checks for calculations, and automatic database construction using sdata, JSON, and SQLite3 formats. Furthermore, two distinct methods are provided for deriving elastic constants, support for AIMD simulations, and capabilities for generating random and evolutionary structures, among other features.
Updated in Ver.1.3: Add optical properties analysis and stress-strain elastic calculation.
Updated in Ver.1.2: Add information extraction from OUTCAR.
Updated in Ver.1.1: Add electronic pre-post analysis, including Fermi surface, 3dband structure, bader charge, wavefunction analysis, etc.