[Pw_forum] Efermi error?

[Ravinder Abrol]

Dear Dr. Giannozzi,
Thanks very much for the suggestion. It worked. Is there a place/reference 
where
I can read more about this?
Thanks,
Ravi





Paolo Giannozzi <giannozz at nest.sns.it> 
Sent by: pw_forum-admin at pwscf.org
10/22/2004 01:17 PM
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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:

>      occupations='smearing',
>      smearing='marzari-vanderbilt',
>      degauss=0.01

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

-- 
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
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