Hi Marcos,
Sorry, i should have answered before.
Yes, it is a rule of thumb.
Best,
Eduardo
On 25/06/2008, at 15:37, Marcos Verissimo Alves wrote:
Eduardo,
The confinement of about 100 Ry is a rule of thumb, or would it
strongly
depend on the system?
Marcos
Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Eduardo Anglada
Hi,
That's the problem, there is no ultimate systematic scheme.
My recommendation:
Start optimizing the energyshift parameter. Once the
energy is converged with respect to this parameter then you can
optimize the splitnorm of the
multiple zetas. For the soft confining parameters you can use a value
between 100-150 Ryd for the "strength" and a radious which is 1.5
Bohr
shorter than the first zeta.
Regards,
Eduardo
On 19/06/2008, at 16:22, Noah, Meg A wrote:
How do you determine the 'best' PAO.Basis? Thank you in advance.
________________________________
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta
on behalf of Eduardo Anglada
Sent: Thu 6/19/2008 9:50 AM
To: SIESTA-L@listserv.uam.es
Subject: Re: [SIESTA-L] Cobalt
This is the "best" Co basis that I have used:
%block PAO.Basis
Co 3 0.00000
n=4 0 2 E 150.00000 4.50000
6.50000 4.50000
1.00000 1.00000
n=4 1 1 E 100.00000 4.50000
6.50000
1.00000
n=3 2 2 E 100.00000 4.50000
6.50000 4.50000
1.00000 1.00000
%endBlock Pao.Basis
The pseudo is attached to this message.
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
Université Catholique de Louvain
1 Place Croix du Sud, B-1348
Louvain-la-Neuve
Belgique
------
Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
