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