[DFTB-Plus-User] Unit of electronic temperature through ase

[Filippo Balzaretti]

Dear DFTB+ community,

I am writing the DFTB+ input file through Python ase and I encountered a problem when expliciting the energy unit for the electronic temperature. Since ase it's a Python-based code, something like

dftbplus( ...,
               ...,
               Hamiltonian_Filling_Temperature [K] = '1160')

is not read, because [K] is considered as if we were trying to take an element at position K of a list named "Hamiltonian_Filling_Temperature". Is there any other way to let ase understand that the given value is in Kelvin? If I don't specify any unit, what would be the default one?

Unfortunately I couldn't find any of these information neither in the manual nor in the DFTB+ mailing list nor in online examples. Thank you for your precious help.

Best,
Filippo Balzaretti

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