[Wien] Electron density

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Thu Nov 4 23:26:19 CET 2004


> when calculating electron density, after having set the lower energy cut-off 
> for defining the range of occupied states,  one can choose two ways: 1)using
> option  TETRA  or 2)  using option ALL with  eval = 0. They should give the 
> same result.
> Is that correct?

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)

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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