Dear developers,
first of all, I would like to thank you for the ongoing improvement of the code and its features. I would like to report a small bug concerning the computation of the polaron formation energy. I used the flag efermi_read=.true. and set a Fermi energy to a value within the bandgap in the polaron calculation. It led to a change of the electronic contribution to the formation energy by the difference of the Fermi energy to the valence (conduction) band extrema in the hole (electron) polaron calculation, respectively. My suggestion would be to either stop a polaron calculation if efermi-read is set to true or to adjust the equations accordingly to make them independent of the Fermi energy that is set in the input file. If further details or examples are needed, I am happy to provide them.
Best regards,
Christoph Emeis
Polaron formation energy
Moderator: stiwari