I’ve started using ABINIT software to perform some DMFT calculations, and I’m particularly interested in plotting the PDOS for the d-orbitals. The documentation indicates that this functionality is available, but I couldn’t find explicit instructions on how to obtain it. Is there a way to obtain these PDOS orbitals from the DMFT results?
Thank you in advance.
Dear ghSilvestre,
You can get a quick idea of the “PDOS” for your d-orbitals (assuming these orbitals are the correlated ones) if you plot the local spectral function at the end of your DFT+DMFT cycle. You will need to do an analytic continuation of the data contained in the “Gtau.dat” file to go from the imaginary time grid to the real frequency grid.
Another solution is to follow the procedure explained in the tutorial to get the k-resolved spectral function. If you do so, you will also have the partial density of states arising from you correlated orbitals. It is however more difficult to obtained as you need to perform analytical continuation of the self-energy.
Best regards,
Fred