An integrated user-interface program for high-throughput first principles calculation through VASP code
Brief Introduction
VASPMATE is very user-friendly and powerful command line code for VASP pre and post processing to derive various properties of materials. The powerful pre-processing capabilities include various structures modeling and calculation parameters setting, while the post-processing analysis includes the derivation of electronic, energetic and other physical and chemical properties. In addition, VASPMATE provides simple and neat command mode, which can be readily used to build several robust HT workflows with lightweight script. It has also been implemented in SPaMD to facilitate the design of user-friendly graphical interfaces, which helps in customizing the complex workflow for automatic derivation of various properties by means of first-principles computations. The efficiency and functionalities of this program were critically validated by conducting several evaluations and tests, which provided guidance and confidence in its potential applications for targeted first principles calculations. VASPMATE is written in C/C++ that may be compiled and runs under linux, mac and win systems, which is small, portable and easy to operate.
Pre processing
The pre-processing provides the remarkable ability for the supercell construction, the redefinition of equivalent cell, the coordinate system conversion, the modification and fixation of atomic coordinates, the deformation of supercell, the setting for k-points, various necessary parameters, and the potentials.
Post processing
The post-processing focuses mainly on the basic electronic and thermodynamic properties, e.g. Kohn-Sham orbitals, band structure, density of states, charge density difference, Fermi surface, thermo energy correction, cohesive energy, formation enthalpy, elastic properties, SQL database etc.
Features
- Customize INCAR File by default template.
- Direct modification on the control parameters in INCAR file.
- Convert POSCAR File from cif (no fractional occupations), Gassian Cube formates and others.
- Redefine, rotation, affine, alias and other geometry operatios for structures.
- Primitive, conventional, ieee, recell and other symmetry operatios for structures.
- Generate KPOINTS File for normal SCF Calculation.
- Generate k-path for band structure calculation (PBE or HSE).
- Merge POTCAR according to POSCAR.
- Successive Procedure to Generate VASP Files and Check.
- Wavefunction analysis (e.g. Kohn-Sham orbitals).
- Basic Band structure analysis (PBE).
- Hybrid Band-Structure analysis (HSE).
- Density of states.
- Band Center analysis.
- Effective mass analysis.
- Fermi surface.
- Global 3d band structure.
- Charge density difference.
- Optical properties.
- Magnetic properties.
- Thermo energy correction (gas or adsorption).
- Formation enthalpy (Convex hull scheme).
- Elastic-Constants Using Stress-Strain Method.
- Elastic-Constants Using Energy-Strain Method.
- Automatic database construction using sdata, JSON, and SQLite3 formats.
- Automatic settings for high-throughput tasks.
- Automated consistency and convergence checks for computations.
Gallery
Updates
- Updated in Ver.2.0: This version of VASPMATE offers a comprehensive guidebook to clarify the general syntax format and rules. For a list of commands, users can simply refer to VASPMATE --h. 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.
License
License statement: The VASPMATE is currently copyrighted and distributed free of charge for academic, scientific, and educational, and non-commercial users with our permission. Commercial users may also use this software with no cost until a license is established, or with a contract for payment for the relevant patent or technical support. This software is provided 'as it is' without any expressed or implied warranty. If you use VASPMATE, kindly register via Registration Link or send an email with the registration form to email: zrfcms@buaa.edu.cn
Notice: Please kindly use Registration Link for new users or Login Link for registered ones to get access code for VASPMATE-example.
Reference
Z. C. Pan, Z. R. Liu, T. F. Xu, D. Legut, and R. F. Zhang*. VASPMATE: an integrated user-interface program for high-throughput first principles calculation through VASP code, Computational Materials Science 233, 112707 (2024).