Re: [SIESTA-L] Fermi level and k-grid

2007-01-11 Thread Andrei Postnikov
On Wed, 10 Jan 2007, Oleksandr Voznyy wrote: | The Fermi level is normally calculated by setting the cumulative occupation | number of all bands to the number of valence electrons. | | As I understand this means that Ef in semiconductor would always be | at the VBM and not in the middle of

Re: [SIESTA-L] Fermi level and k-grid

2007-01-11 Thread Oleksandr Voznyy
The Fermi level is normally calculated by setting the cumulative occupation number of all bands to the number of valence electrons. As I understand this means that Ef in semiconductor would always be at the VBM and not in the middle of the gap? How it could happen that Ef appeared somewhere