[Pw_forum] DFT+U AND GW

giacsport at libero.it giacsport at libero.it
Mon May 31 12:40:01 CEST 2010


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



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