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Position of the Ef in LDOS
Dear feffusers
after having plotted the L3-edge (XAS) for a M_{2}S system I've been trying to assign
the peaks on the spectra by looking at the local DOS. Everything looks fine except the position of the Fermi energy.
First I've plotted the partial DOS and then I have scaled the states
with the value of the Fermi energy given at the top of the ldosNN.dat file.
However, despite this the d-states (the states that are contributing most to the L-edge)
still appear below the Ef, as if they were fully occupied. This is a bit strange since XAS should be very
similar to the unoccupied DOS. I should also mention that the DOS is made of only one
single peak (metal d-states) which has almost the same shape of the calculated XAS spectra.
To me there is no doubt that the XAS refers to these d-states.
I have also checked the xmu.dat file and there I saw that the L-edge
start effectively from an energy around -10 eV, pointing therefore to the d-states
located just below the Ef.
Now, my question is: when plotting the DOS one has to account for the Ef value given
at the top of the ldosNN.dat file but it is evident that this is not enough to get the "real DOS".
Is there any way to place the Ef in the DOS plot correctly? Should I further scale my DOS with
the value of the threshold energy of the L-edge?
Any hints will be highly appreciated.
Thank you very much.
Maurizio