[Wien] difference in calculation when using different unitcells?

[Michael Fischer]

Hello,

if NN accepts RMTs larger than 2.0 in the rhombohedral setting, but 
does not like RMTs of that size in the hexagonal setting, I am pretty 
sure that you have made some error during the transformation from one 
setting to the other.
You can easily check this by comparing the interatomic distances from 
the output of NN, ignoring error messages about the RMT size. If the 
distances are not identical, the structures aren't, either.

Regards
Michael