[DFTB-Plus-User] How to go on the terminated task
balint.aradi at bccms.uni-bremen.de
Wed Mar 6 14:30:05 CET 2013
> My task has terminated, but I want to go on the unfinished task. How to do?
It depends. If it is a geometry optimization and it stopped because the
nr. of max steps had been reached, take the final coordinates as input
coordinates and start a next run. You may also copy the charges.bin file
to the new folder and set ReadInitialCharges = Yes to achieve faster
convergence for the first geometry.
If it stopped because of exceeding the maximal number of SCC steps, take
the charges.bin, set ReadInitialCharges = Yes and start a new run. But
before that make sure, your geometry is correct, as SCC usually DFTB+
converges quite nicely.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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