The ABINIT Users Mailing List ( CLOSED )

[Eduardo Cruz Silva <ecruz@ipicyt.edu.mx>]

Hi Mathieu

Thanks for your advice about restarting the calculation, it did work 
pretty well!

The idea is to simulate isolated molecules, and about the box size, I 
checked the charge density at the faces of the box, and it was less than 
1e-4, compared to the density peak around 0.4, I thougth it was low 
enough to avoid interactions.

Thanks!!
Best regards

verstraete@pcpm.ucl.ac.be wrote:
> Better! Ok, from the occupations you have for the different kpoints, 
> your images are clearly interacting. You still haven't told us if you 
> want to simulate isolated molecules (in which case you need a bigger 
> box) or a monoatomic wire, in which case your z direction should be 
> smaller for the wire to be continuous, and the x and y should be larger 
> to avoid interwire interactions.
>
> try to have fun anyway, this is the most painful part of abinit (sc 
> convergence with vacuum).
>
> Matthieu