BULKDOUBLING_MAX

BULKDOUBLING_MAX (corresponds to Fortran LITER) defines the maximum number of layer-doubling iterations used to compute the scattering amplitudes of the bulk. See BULKDOUBLING_EPS for more information on layer doubling.

Default: BULKDOUBLING_MAX = 10

Syntax:

BULKDOUBLING_MAX = 8

Acceptable values: Positive integers

Note

If BULKDOUBLING_MAX = n, the layer-doubling scheme will end up stacking a maximum of \(2^n\) layers for the bulk while seeking convergence of the scattering matrices. If no convergence is achieved with the default value (\(2^{10} = 1024\) layers), it’s likely that something else is wrong (e.g., geometry input/POSCAR file). Large values for BULKDOUBLING_MAX will generally make the layer doubling converge to something, but this might be wrong (it might show up as very large noise on some I(V) curves, or some I(V) curves being a few orders of magnitude too much/too little intense)! In normal conditions, the convergence criterion on BULKDOUBLING_EPS should be satisfied much earlier than after BULKDOUBLING_MAX iterations.