Does anyone know how to calculate the energy of valence band maximum in VASP?
I have to use it in the formation energy of defect.
Thanks a lot
How can I calculate energy of VBM
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bzheng
How can I calculate energy of VBM
Last edited by bzheng on Wed Feb 29, 2012 1:53 am, edited 1 time in total.
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tlchan
How can I calculate energy of VBM
I believe you do not really need the absolute value of the VBM. You probably want to know the Fermi level of the system with defect with respect to the VBM of the system without defect. The difference can be obtained by aligning the band structures of the two systems.
Last edited by tlchan on Thu Mar 01, 2012 10:09 am, edited 1 time in total.