[Pw_forum] Electron affinity calculation

[Alexander Shaposhnikov]

Hello ALL,

I would like to calculate Electron Affinity in zirconia.
The simplest idea is to put additional electron in the cell
and calculate total energy difference.This, however, will not 
work as calculated bands energies and fermi level are not connected 
to vacuum level. So, the energy of the first conductive band, which is a good
estimation of the electron affinity, is meaningless by itself.

My question is, what is the established approach for the calculations of 
electron affinity for the plane wave band dft calculations?


Best Regards,
Alexander Shaposhnikov