[SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread Marcos Verissimo Alves
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

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-28 Thread Marcos Verissimo Alves
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 >

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread Salvador Barraza-Lopez
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.

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread Javier Junquera
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

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread Eduardo Anglada
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

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread Xilin Yin
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

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread Marcos Verissimo Alves
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

Re: [SIESTA-L] About unoccupied channels in the basis set

2006-10-27 Thread lan haiping
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,