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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Smearing will always reduce the integration error leading, for
instance, to some smoother variations of the cohesive energy. Yet
smearing is changing the properties of your materials. You can also
get smooth variations of phys. prop. by using a very fine k-point
sampling. Yet this might cost a lot in term of CPU time. You have to
do some kind of trade-off between cpu-time and precision of
calculations.

On 4/12/06, Aloysius Soon <aloysius@physics.usyd.edu.au> wrote:
> Dear users,
> I have tried searching the FAQ and forum but can't seem to
> find much on atomic calculations (like for computing
> cohesive energies).
>
> What would the recommend occupt value be? According to the
> explanation, a small amount of smearing might help certain
> cases but not others and to be used with care. Could anyone
> comment on elements like Cu, Ir and O atoms?
>
> Thanks for your time.
>
>
>
> best regards,
> Aloysius
> --
> Aloysius Soon
> Condensed Matter Theory Group
> School of Physics A28, Room 361
> The University of Sydney, NSW 2006 Australia
> Phone: +61 2 903 65389
> Fax: +61 2 935 17726
> Email: aloysius@physics.usyd.edu.au
> Web: http://www.physics.usyd.edu.au/~aloysius/
> ==============================================
> - CARPE DIEM -
> "Gather ye rosebuds while ye may,
> Old time is still a-flying,
> And this same flower that smiles today,
> To-morrow will be dying."
>                         ROBERT HERRICK
>                         1591-1674
> ==============================================
>
>


--
Pierre-Matthieu Anglade