[Wien] Need your attention please

[Laurence Marks]

There is nothing wrong so long as this is only a few percent although this
is a bit unusual. Normally PBE gives lattice constants too large, LDA too
small with PBEsol & WC closer to experiment. I myself do not consider
agreement between expt & calculated lattice constants (within a few
percent) to be a very useful test of functionals despite what is in the
literature.

______________________________
Laurence Marks
Dept Mat Sci & Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On Jan 30, 2014 8:13 AM, "kalsoom Khan" <kkkhan.queen at yahoo.com> wrote:

>  Dear all
> I have problem in optimization, i want to optimize the the lattice
> constant.. but i have contrast in the reults. I did the optimization for
> two cubic compounds, in which for one compound the lattice constant
> increased from the experimental values. While for the other compound the
> lattice constant were decreased.
> so please help me that which one is wrong. Either the optimized lattice
> constant increased or decreased.
> with regards
> kalsoom
>
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