Hi,
At the beginning of each SIESTA run, during the generation
of the atomic orbitals, the number of basis functions for each
species is written.
Best
Eduardo
On 03/11/2008, at 21:05, Roberto Veiga wrote:
Where in the output can I find the number of basis functions?
Roberto
From: Oleksandr Voznyy <[EMAIL PROTECTED]>
To: SIESTA-L@listserv.uam.es
Sent: Monday, November 3, 2008 3:41:53 PM
Subject: Re: [SIESTA-L] Bulk cohesion energy
> I did like that:
> E=E(Fe-bulk)-E(Fe-isolated)
> and I obtained 4.80 eV
This doesn't mean anything yet. It's the same as fitting
pseudopotential to obtain better lattice constant.
> So I think that in this case the BSSE correction is negligible.
Try it before saying it. The single atom vs atom in the bulk is the
situation when one would expect the strongest BSSE.
