QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on December 21, 2016, 13:57

Title: ATK Classical
Post by: ams_nanolab on December 21, 2016, 13:57

In the recent versions of QuantumWise it is not possible to do electronic bandstructure calculations with ATK Classical anymore. However in the earlier releases it was very much possible to do so. Why has the functionality been turned off and is there a workaround.
It can be accuracy issue I understand but say just for testing different classical potentials if I do need some results it is no longer possible to have them.
Is it possible to work around the GUI with scripting.

Title: Re: ATK Classical
Post by: Anders Blom on December 21, 2016, 19:36

This has never been possible, simply because you can't compute any electronic properties using a classical potential, since such potentials do not describe electrons, only the atoms themselves in a classical sense (hence the name, ATK-Classical).

Title: Re: ATK Classical
Post by: ams_nanolab on December 21, 2016, 20:02

Okay maybe I was bit confused with it. Earlier versions didn't strike out calculations (analysis) that were not possible in the GUI, so that made me think it may be it was possible.

Title: Re: ATK Classical
Post by: Daniele Stradi on December 22, 2016, 09:55

No as Petr says with classical potential you can only do phonon calculation so maybe you can be interested in checking the phonon band structure.