Table 2. Specification of the DFT Grid Used To Represent the Atomic Reference H + Pt(211) Interaction Potential^a.

quantity	value	unit	remark
grid range along X on IW	[0, LX]	Å
grid range along Y on IW	[0, LY/2]	Å
grid range along Z	[−3.65, 7.05]	Å
NX number of grid points in X on IW	18		equidistant
NY number of grid points in Y on IW	3		equidistant
NZ number of grid points in Z	109		equidistant
ΔX grid spacing along X	LX/18	Å
ΔY grid spacing along Y	LY/4	Å
ΔZ grid spacing along Z	0.1	Å
representation of Vtop reference potential
grid range along Z	[0, 7.05]	Å
NZtop number of grid points in Z	576		non-equidistant

^aThe grid along Y is defined for the irreducible wedge (IW) which makes up only the half of the Pt(211) (1 × 1) unit cell (see Figure 2).