[DFTB-Plus-User] What is SCC error?
balint.aradi at bccms.uni-bremen.de
Sun Mar 10 12:42:19 CET 2013
> What is SCC error? In the manual, it says that SCC error is the error in
> the charges, How to get the charges?
This is the error in the Mulliken charges: maximal difference between
the charges used to build the Hamiltonian and those obtained after the
diagonalization of the Hamiltonian. The latter you can see in
detailed.out. The charges used to build up the Hamiltonian are not given
out, they are created by mixing various previous charges.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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