Dear All,
I have a doubt. I want to align the band edges of one slab with respect to the vacuum level, i.e. get the absolute value of VBM Energy.
I wonder if to do this I should both consider the alpha+bet value from OUTCAR and the value obtained from LOCPOT (LVHAR=.TRUE.), i.e. for the case of VBM
1) E(VBM) = E(VBM) + (alpha+bet) + Evac(from LOCPOT file)
or simply the value of LOCPOT (LVHAR=.TRUE.)
2) E(VBM) = E(VBM) + Evac(from LOCPOT file)
If the latter case is the correct one, as I suppose, what is the meaning of (alpha+bet) for this kind of calculation?
Thanks a lot,
Giacomo
band edge alignment
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giacomo giorgi
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band edge alignment
Last edited by giacomo giorgi on Thu Nov 21, 2013 5:10 am, edited 1 time in total.
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support_vasp
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Re: band edge alignment
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