The ABINIT Users Mailing List ( CLOSED )

[Andrey Khavryuchenko <akhavr@gmail.com>]

Hi!

What is the correct way to simulate an isolated molecule in vacuum, without
cyclic boundary conditions?

Tutorial (for slab calculation) suggests inserting a vacuum plane between
Al planes and repeating _that_ structure in the z direction.  Then, the
convergence study with respect to the vacuum thickness is to be done.

On the other hand, there's a 'vacuum' keyword, described in the
documentation, but there's no example using it.

To get acquainted with the software package, I'm calculating the benzene
without symmetry conditions.  I get 1.45A C-C bond length after the
optimization with CGA-FHI pseudopotential.

Is such large error wrt the experimental 1.39A bond length due to the
pseudopotential choice or due to a computational setup error?

Thanks in advance.
-- 
Andrey V Khavryuchenko            http://www.kds.com.ua/
Silver Bullet Software Solutions  http://www.livejournal.com/~akhavr