Dear all,
I have a doubt about the inclusion of unoccupied channels in the basis
set, particularly in the case of Carbon. I generated a pseudo for C with
2s, 2p 3d and 4f channels. Now, I'd like to include 3s channels ** in the
basis set **, so as to make the basis more complete. However, when the
Hi Javier,
This was very helpful. Thanks a lot for the explanation!
Marcos
> Hi Marcos:
>
> Siesta solves the Schrodinger equation for the isolated atom
> within an spherical box for each semilocal component of the
> pseudopotential. The details are given in Eq. (9) of the technical
>
Hi Marcos,
I read some time ago a post by Nichols Romero on this subject. From that
post, and the responses on it, it appeared that there is not a further
implementation of the 'pseudo generation code' for two channels with the
same angular momentum.
Regards,
Salvador.
Hi Marcos:
Siesta solves the Schrodinger equation for the isolated atom
within an spherical box for each semilocal component of the
pseudopotential. The details are given in Eq. (9) of the technical
paper of Siesta [J. Phys.: Condens. Matter 14, 2745 (2002)].
Solving this equation you
On oct 27, 2006, at 3:58 PM, Marcos Verissimo Alves wrote:
Hi Marcos,
What you are describing are semicore states: several shells with the
same l quantum number but different n quantum number.
All of them share the same pseudopotential, but each resulting
orbital is orthogonalized to those w
GEN-BASIS can help you to generate the basis you like. This standalone
program locates at siesta-2.0/Src and you should compile it first.
You can find some useful examples under the directory:
siesta-2.0/Tutorials/Bases
Good luck!
Xilin Yin
Department of Chemistry
University of Ottawa
Ottawa ON
Hai-Ping,
I know how to include extra shells in siesta basis sets; with that, no
problem. My problem is to know which pseudopotential siesta will use for
these extra shells - which have no corresponding pseudo in the psf file,
due to limitations of the Troullier-Martins generation procedure.
Chee
Hi Marcos,
you could define pao-basis with keywords PAO.Basis .
in this block, you may include some shells you like to define
regards,
hai-ping
On 10/27/06, Marcos Verissimo Alves <[EMAIL PROTECTED]> wrote:
Dear all,
I have a doubt about the inclusion of unoccupied channels in the basis
set,
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