When using the Madelung_testing notebook, the code snippet (after the cell defining the function test_madelung)
scaling_factors = [0.85]
crystal_dict = crystal_dictionary(scaling_factors)
extra_factors = [1,1,1]
test_madelung(crystal_dict, "NaCl")
Behaves properly for scaling_factors <0.7 (raise error that smearing is too large) or >0.9 (finds k-vectors that can be used in the rest of the code), but has a window around scaling_factor = 0.8 in which no error is raised during the initial checks while still finding no k-vector within the cutoff radius.
This does not seem to be an issue for cubic cells, since it does not occur for CsCl (replace "NaCl" by this in the 4th line).
When using the Madelung_testing notebook, the code snippet (after the cell defining the function test_madelung)
Behaves properly for scaling_factors <0.7 (raise error that smearing is too large) or >0.9 (finds k-vectors that can be used in the rest of the code), but has a window around scaling_factor = 0.8 in which no error is raised during the initial checks while still finding no k-vector within the cutoff radius.
This does not seem to be an issue for cubic cells, since it does not occur for CsCl (replace "NaCl" by this in the 4th line).