:Atomic layers in cell/slab/bulk
: (20.00000,10.00000,0.00000) (Alive variable)
Number of atomic layers in supercell calculations of cell/slab/bulk. This defines the width of the surface layer and allows the surface dielectric function to be extracted from that of the cell, if the cutoff function is not used. If Nbulk is zero, the other values are not actually used. The code should identify symmetric slabs and extract one
surface layer accordingly.
Note that the precise value of d_surf is not important for RAS calculations (the value cancels out) but IS used in REELS calculations.
The following table explains how the size of the surface layer is defined from the "Layers" input:
|N/A||Cutoff="on"||d_surf = dcf*az (defined by cutoff)|
|0||Symmetric||d_surf = d_slab/2|
|0||Asymmetric||d_surf = d_slab (full slab)|
|>0||Symmetric||d_surf = (d_slab-d_bulk)/2|
|>0||Asymmetric||d_surf = d_slab-d_bulk (Nonsense result!)|
- Take care when using Nbulk > 0: the surface dielectric function will become unphysical above at some energy.