This repository has all the DFT scripts that are involved in publication: X. Zhou, W. A. Curtin, Acta Materialia https://doi.org/10.1016/j.actamat.2020.09.070 Acta_HE_HEAs.zip 1) groundstate: ground state energies of examined alloys with different magnetic states 2) surface_energy: surface energies of examined alloys with paramagnetic state 3) H_absorption_energy: H absorption energies in different octahedral sites in examined alloys The VASP version used in this work is 5.4.1 Xiao Zhou LAMMM, EPFL 25 Oct 2021