In wien2k software of Dft how we came to know specific states like 3p 2s 4d etc peaks in total density of state of a compound.how we can relate TDOS with bandstructure.
In order to identify specific states like 3p 2s 4d, etc. in the total density of states (TDOS) of a compound, you need to look at the band structure of the material. The band structure will tell you which specific states are occupied and unoccupied. For example, if you see peaks in the TDOS corresponding to 3p 2s 4d, this indicates that these states are occupied and unoccupied. You can then use this information to determine which states are contributing to the total density of states.