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

[Sharma SRK Chaitanya Yamijala]

Ok. Thanks for the suggestion, Balint.


Thanks,
Sharma.

--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ



On Fri, May 22, 2020 at 7:17 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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