[DFTB-Plus-User] Transport calculation does not converge

[Alessandro Pirrotta]

Dear DFTB+ users,

I have upgraded my older version of the software, and I am experiencing
some problem regarding convergence cycles.

Could you give me some advice to how to improve my input files here
attached and make the calculation converge faster?

Kind regards,
Alessandro

*Alessandro Pirrotta*
PhD student



*Faculty of Science*
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk

alessandro.pirrotta at gmail.com

www.ki.ku.dk
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