[Wien] van der wals

[Florent Calvayrac]

samaneh javan a écrit :
>
> Dear Wien2k users,
>
>  I know the "optimize" procedure very well but my problem is on the
> materials which have week van der walls forces between their 
> components. As you
> know I can not consider the bigger volume even 1.5  times larger? 
> Then, how can I calculate
> bulk moduli for these kind of materials?
> Thanks in advance
> Samaneh

correct me if I am wrong, but static DFT is very bad for van der Waals 
systems.
Some advances have been recently published using TD-DFT but there are
other methods working better (effective potentials like Lennard-Jones, 
three
bodies potentials, DIM..) to reproduce dynamical polarizabilities 
interactions.


-- 
Florent Calvayrac 
Professeur Universite du Maine
Lab. de Physique de l'Etat Condense UMR-CNRS 6087 
Inst. de Rech. en Ingenierie Molec. et Matx Fonctionnels  FR CNRS 2575