“…The plane-wave cutoff and density cutoff were 25 and 225 Ry, respectively. FeP bulk lattice constants (relative error) were determined to be a = 5.155 Å (−0.73%), b = 5.760 Å (−0.55%), and c = 3.054 Å (−1.45%), in good agreement with experimentally measured values (48). All the atomic structures for the models were fully relaxed with self-consistency accuracy of 10 −5 Ry, and the residual forces were within 10 −3 Ry/bohr for geometry optimizations.…”