[DFTB-Plus-User] How to enable writing "charges.bin" when SCC does not converge completely?

[Bálint Aradi]

Dear Sharma,

> I am trying to run a relatively big system (1000 atoms) consisting of
> Mg, C, O, and N species. The queue where I am running this job has only
> 2 hours run time, and I am not able to achieve the default (10^-5) SCC
> convergence in 1000 steps. However, the SCC does converge until 10^(-2),
> and I would like to use the partially converged charges as a guess for
> the next submission.May I know whether there is any flag to write the
> partially-converged charges? Currently, I am using a dirty workaround
> (giving a lower convergence threshold) to write the charges.bin. Since
> this workaround is not very efficient, can you suggest any better
> alternatives to write the intermediate charges?

If you do not specify a driver (Driver = {}) then RestartFrequency in
the Options block would determine, after how many SCC steps charges.bin
is created.

Best regards,

Bálint


Ps. You may consider to get converged scc charges first using a high
electronic temperature and the lower that temperature in subsequent runs.

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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