Hi all,

       I am to correlate the DOS peaks to molecular orbital from DFT CASTEP. Even If I see in PDOS, It doesn't show which orbital for that corresponds to a certain peak. I have found some papers in which they have measured the structure and electronic properties of crytal using Castep. They have pointed out the orbitals For ex: This peak comes from Ti 4s 4p, Pb 6s,  Ti 3s orbital and so on. I am struggling to find such information. Can somebody help me how it is possible to pin point the orbital location in DOS/PDOS?

Thanks