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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Wed May 20 19:52:44 CEST 2020


Dear Developers,

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?

Thanks,
Sharma.

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