Page 1 of 1

How can I calculate energy of VBM

Posted: Wed Feb 29, 2012 1:53 am
by bzheng
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

Posted: Thu Mar 01, 2012 10:09 am
by tlchan
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.