Orbitals contribution - Density of states
Posted: Mon Oct 03, 2022 5:06 am
Hi,
In the density of states or the band structure calculations, VASP code can be made to write the contributions from different orbits (s,p,d..) or specific orbitals (1s,2s..). How does the code calculates mathematically the contributions from each orbital and each atom which are written in the output files?
I am not asking how to analyse it from the outputs, I just want to realise what are the approximations taken by VASP to arrive at this data.
Thanks
In the density of states or the band structure calculations, VASP code can be made to write the contributions from different orbits (s,p,d..) or specific orbitals (1s,2s..). How does the code calculates mathematically the contributions from each orbital and each atom which are written in the output files?
I am not asking how to analyse it from the outputs, I just want to realise what are the approximations taken by VASP to arrive at this data.
Thanks