Dear All,
I am definitely new in PWscf so maybe my question could seem
strange.
I want to calculate ZnO bandgap.
Now, DFT gives a starting bad description of the 3d orbitals of Zn.
At least a DFT+U calculation seems to be mandatory in order to align these 3d
orbitals to the experimental level (around -7 eV below the top of the VB).
Now, once I have aligned these orbitals, is it possible to calculate the GW
correction on this previously calculated DFT+U band structure?
In other words, 1. a DFT+U calculation for aligning the 3d orbitals of Zn
2. a GW correction for consistently opening the
band gap (trying to reproduce the experimental one)
Thanks in advance.
Best regards,
Giacomo
