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
Characterization of state
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papoulia
Characterization of state
Last edited by papoulia on Fri Jul 20, 2007 2:01 am, edited 1 time in total.
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Characterization of state
please set LORBIT = 12 and have a look at the PROCAR or the PROOUT file, there you find the characteristics of each state listed.
Last edited by admin on Sat Jul 21, 2007 4:50 pm, edited 1 time in total.