[Wien] Electron density (2)

Leonardo Pisani pisani at itp.uni-frankfurt.de
Fri Nov 5 13:52:33 CET 2004


> No. TETRA calculates the correct EF, while option ALL takes all states up
> to the energy 0 Ry (but this is NOT EF !!!; only in DOS plots in eV all
> energfies are shifted such that EF=0)
.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>                                       P.Blaha


This means I should find the same result setting eval=Ef with option ALL.
Isn't it?

I actually have a second question:
when selecting a certain energy range for electron density, should the 
parameter ne (number of electrons (per unit cell) in that energy range) be 
modified accordingly?

Thank you very much.

Best Regards, 
Leonardo Pisani.




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