[Pw_forum] Fermi Energy
giannozz at nest.sns.it
Mon May 7 21:28:47 CEST 2007
On May 5, 2007, at 20:48 , Javad hashemifar wrote:
> During partial DOS calculation for a metallic compound I found a
> difference of about 0.7 eV between the Fermi energies obtained
> by scf and nscf calculations. Although the origin of this difference
> is not clear to me
...you should try to make it clear in the first place. If you are
a 'nscf' calculation, with a uniform grid, you should find the same
apart from minor numerical differences, than in the corresponding 'scf'
calculation. Beware: the atomic positions in a 'nscf' or 'band'
are read from input, not from file
Paolo Giannozzi, Democritos and University of Udine, Italy
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