The ABINIT Users Mailing List ( CLOSED )

[Aloysius Soon <aloysius@physics.usyd.edu.au>]

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/
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- 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
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