[DFTB-Plus-User] restart

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Nov 18 08:55:53 CET 2008

Dear Mark,
>  Sorry for the second email, I forgot to ask one question.  What is the
> flag in the dftb_in.hsd file to indicate a restart, and what additional
> files do I need?

 Restart as such does not exist. You can restart a calculation from
approximatively the same place where it finished, if you start from the
last geometry of the previous calculations and set the
ReadInitialCharges option to Yes in the new run. You must also have the
charges.bin file created by the previous run in the directory with the
other inputs for the new run.



Ps. Please post questions regarding the use of DFTB+ to the
DFTB-Plus-Users mailing list, so that other users can profit from the
information as well. (I cc-d this message to the mailing list.)

Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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