[ase-users] DftbPlus calculator

[Ben Hourahine]

Just been looking at the ASE bindings to DFTB+ and noticed that the
internal (total_energy), not the Mermin free energy (mermin_energy), is
being collected from results.tag.

This would mean that at finite electron temperatures there can be a
system dependent discrepancy between the forces and the energy that ASE
uses.

Incidentally, the introduction at
https://wiki.fysik.dtu.dk/ase/ase/calculators/dftb.html is slightly out
of date.

The main DFTB+ site is http://www.dftbplus.org/ and its LGPL3 so does
not require registration now.


Regards

Ben

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      Dr. B. Hourahine, SUPA, Department of Physics,
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