[Pw_forum] Efermi error?
giannozz at nest.sns.it
Fri Oct 22 19:17:45 CEST 2004
On Wednesday 20 October 2004 22:30, Ravinder Abrol wrote:
> I am getting the following error, when I perform an "nscf " run after an
> "scf " run [...]
> from Efermi : error # 1
> unexpected error
> [...] Any solutions?
a quick solution is to remove input data related to metallicity:
from the input for the 'nscf' calculation. These data are used only for the
calculation of the Fermi energy, which will not be of much use anyway,
unless a uniform grid of k-points is specified.
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
More information about the users