[DFTB-Plus-User] Number of external charges in DFTB+
balint.aradi at bccms.uni-bremen.de
Fri Feb 13 05:02:32 CET 2009
> thanks a lot for the help, it works now by setting the maximal stack size to
> The read-in of external charges is very slow compared to the old dftb. Is that
> because we are using Intel compiler? Is there any chance to make this faster?
No, I do not think that it would be an Intel issue. It is rather an
input parsing issue. How many charges do you define, and how big is the
difference between the old code and DFTB+?
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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