[Wien] Isolated Atomic Calculation - Fermi Energy

[Hong Jiang]

Hi Konstantin,
The Fermi energy in wien2k is defined as the energy of the top of 
highest occupied valence band. For isolated atoms and molecules, it 
corresponds to the HOMO energy. For C, it is that of 2p orbital.

  Hong


Konstantin Nefedev wrote:
> Dear All,
>  
> I have calculated isolated atom C (Stefaan thank you),  and see that I 
> have
> TOTAL ENERGY IN Ry = -74.097972
> F E R M I - ENERGY(TETRAH.M.)=  -0.21810
>  
> What is the physical sense of the Fermy Energy for the one isolated atom?
>  
> Regards,
> Konstantin
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