Throw error if SCC not converged and max iterations exceeded

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

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Throw error if SCC not converged and max iterations exceeded #31

Closed vanderhe closed 2 years ago

vanderhe commented 2 years ago

Slateratom now throws an error message if self-consistency is not reached and the max. number of SCC iterations exceeded. This fixes #29, but it would be nice if the sktools would know what is going on and exit more gracefully.