The ABINIT Users Mailing List ( CLOSED )

[lahaye@snu.ac.kr]

Hi,

I'm rather new in the field of abinitio calculations.

Last week I visited a group, which purchased software for an
incredible large amount of money, to do abinitio calculations
on Carbon Nano Tubes (CNTs); a system typically contained
about 200 to 250 atoms.
On a cluster of 6 PCs, each with single 3 GHz Intel CPU,
a typical calculation takes about one week.

I wonder if ABINIT is capable of doing such calculations too:
- a CNT of about 200 atoms.
- calculate the binding energy between a functional group
  (approx. 10 atoms) with the wall of a CNT.

Would it be worth to use ABINIT for such systems,
or is ABINIT the wrong software for this topic?

Thanks,
Rob.