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siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Why SiestaBaseWorkchain doesn't shift bands to the fermi level? #84

Open pfebrer opened 3 years ago

pfebrer commented 3 years ago

Just curious, because I thought the most typical thing was to plot the bands with the fermi level at 0 eV. And if you need to find the fermi level you need to retrieve it from the calculation, which is probably done differently for each code.

Maybe my real question is why Bandsdata doesn't store the fermi level, I don't know.

bosonie commented 3 years ago

I did my research and there is only the option y_origin= when you plot (or export). The Fermi energy is not stored inside the BandsData. Not always is needed to shift the bands to the Fermi energy, but I agree it might be a nice addition having the Fermi energy as optional attribute of the class. Do you want to comment here: https://github.com/aiidateam/aiida-core/issues/2847