[Pw_forum] Fw: Fermi Energy
paolo.giannozzi at uniud.it
Thu Mar 13 15:46:02 CET 2014
On Thu, 2014-03-13 at 01:24 -0700, mohammad moaddeli wrote:
> There is about 2 eV difference between the Fermi energy in scf and
> nscf calculations.
> What does it mean exactly?
see the second part of my previous answer to Uri Argaman. Also note
that if the k-point grid used in nscf calculation is not a uniform
one, you may get some funny results for the Fermi energy.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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