[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221007/6449905e/attachment.htm>
More information about the DFTB-Plus-User
mailing list