MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The is based on length optimization of unit cell proposed Wu Freeman for cubic crystals. addition crystals, method also implemented generalized other types crystals that may be interest study materials. As a benchmark, some tests are shown well-known magnetic Program Title: CPC Library link files: https://doi.org/10.17632/gxcdg3z7t6.1 Developer’s repository link: https://github.com/pnieves2019/MAELAS Code Ocean capsule: https://codeocean.com/capsule/0361425 Licensing provisions: BSD 3-clause Programming language: Python3 Nature problem: To methods. Solution method: first stage, relaxed through spin-polarized calculation without spin-orbit coupling. Next, after crystal symmetry analysis, set deformed lattice spin configurations generated using pymatgen library [1]. energy these states calculated first-principles code VASP [3], including derived from fitting energies quadratic polynomial [2]. Finally, if elastic tensor provided [4], then calculated. Additional comments restrictions unusual features: This version supports following systems: Cubic (point groups 432, 4?3m, m3?m), Hexagonal (6mm, 622, 6?2m, 6?mmm), Trigonal (32, 3m, 3?m), Tetragonal (4mm, 422, 4?2m, 4?mmm) Orthorhombic (222, 2mm, mmm). References: [1] S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, Cholia, Gunter, V. L. Chevrier, K. Persson, Ceder, Comput. Mater. Sci. 68, 314 (2013). [2] R. Wu, J. Freeman, Journal Applied Physics 79, 6209–6212 (1996). [3] Kresse, Furthmüller, Phys. Rev. B 54 (1996) 11169. [4] Zhang Zhang, Commun. 220, 403 (2017).