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

[Bálint Aradi]

Dear Filippo,

yes, the current ASE interface does not allow to set the units. We are
working for a better replacement (using on the our hsd-python package),
where this will become possible.

In the mean time, you have to use the default units, which in the DFTB+
input are always atomic units, with Hartree as energy unit. For the
temperature, you would have to specify the energy value of kT. By the
way, Appendix C, of the DFTB+ manual lists the conversion factors of all
accepted units.

Best regards,

Bálint


On 28.06.22 20:27, Filippo Balzaretti wrote:
> 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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-- 
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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