On-the-fly optimization of the lattice parameters with a symmetry constraint for high-throughput calculation

Abstract

We developed AxisOpt, a program that aims for selective cell shape relaxation, with a symmetry constraint integrated into the Vienna ab initio simulation package (VASP). The program has wide applicability for two-dimensional (2D) and three-dimensional (3D) materials. Herein, the working principle of AxisOpt and illustrative examples of its usages for 2D and 3D crystal lattices were presented. Results showed that the cell optimization performed with AxisOpt was convenient and efficient with high accuracy. Thus, the AxisOpt program can be used in high-throughput screening workflows to design new materials for specific applications before they are synthesized. The entire AxisOpt program is fully open and can be obtained by contacting the corresponding author.