[CPMD-list] B3LYP

[Juerg Hutter]

Hi
On Wed, 13 Sep 2006, Matteo Farnesi wrote:

> Thanks a lot for the usefull suggestions. With the keyword
>
> SCREENED EXCHANGE
>
> in &DFT section everythig works. I will also try to comment the 105 line in
> initiclust.F.
>
> I have some doubts on the way to choose the parameter for the exponential
> and erfc function. I had a look into your work on liquid water, there you
> choose for alpha 0.1a_{0}^{-1}.
> My cubic box is 10 Angstrom, does  this  parameter  depends on  the size of
> the supercell or on the  cutoff of the pseudopotential ?

The parameter should be chosen such that the interaction is located within
a unit cell. Cutoff of the pseudopotential is not relevant.
In real life you will have to test to see what is a good value for your 
case.

regards

Juerg Hutter