[Pw_forum] Efermi error?
rabrol at us.ibm.com
Sat Oct 23 06:50:56 CEST 2004
Dear Dr. Giannozzi,
Thanks very much for the suggestion. It worked. Is there a place/reference
I can read more about this?
Paolo Giannozzi <giannozz at nest.sns.it>
Sent by: pw_forum-admin at pwscf.org
10/22/2004 01:17 PM
Please respond to
pw_forum at pwscf.org
Re: [Pw_forum] Efermi error?
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
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
Pw_forum mailing list
Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users