My Community

I am looking at GaAs and interested characterizing a particular state. So I want to find out which orbitals of which atoms contribute to it. It is the last occupied state in the band gap. What is the procedure to do this in VASP?

Thank you in advance

Takis

please set LORBIT = 12 and have a look at the PROCAR or the PROOUT file, there you find the characteristics of each state listed.