[DFTB-Plus-User] charges.dat output from first iteration

Daniel A Lemus dlemus at purdue.edu
Sat Oct 8 00:57:38 CEST 2022


Hello,

I'm trying to get a charges.dat output using the WriteChargesAsText option, but I'd like to get it only for the first SCC iteration for debugging purposes. It seems I can only get a charges.dat output if MaxSCCIterations is greater than 1. Is there a way to get this output in the first iteration? I wouldn't be opposed to performing a source code change.
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