VASPMATE: An integrated user-interface program for high-throughput first principles computations through VASP code
Abstract
We have developed an integrated user-interface C++ program for high-throughput (HT) first principles computations through VASP code, abbreviated as VASPMATE, with powerful pre-processing capabilities for various structures modeling and calculation parameters setting, as well as post-processing analysis for electronic, energetic and other properties. For the former, it includes the redefinition of equivalent cell, the conversion of coordinate system, the modification and constraint of atomic coordinates, the construction and deformation of supercell, the setting of k-points, and various necessary parameters as well as the automatic combination of potentials.
The latter is designed to extract and analyze the raw data to generate the electronic, physical and chemical properties, e.g. Kohn-Sham orbitals, band structure, density of states, charge density difference, Fermi surface, thermo energy correction, formation enthalpy, etc.
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.
Particularly, massive automatic routines are provided in SPaMD, through which one may submit a batch of HT tasks to server as well as extract the calculated results and generate a statistical report. 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.
We believe that this program will be helpful to users in the field of computational materials science.