Dear Ruslan Zhachuk,
I'm not the right person to get this question clearly answered, since
i'm still at a newbie level, but if you look at professor Andrei
Postnikov's excellent tutorial at page 5, you'll get more hints. The
tutorial is at
http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf.
it gives a example like this
%block PAO.Basis
Cr 3 0.0
n=4 0 2 P
0.0 0.0
n=3 2 3
0.0 0.0 0.0
n=3 1 2
0.0 0.0
On Fri, Jun 19, 2009 at 1:57 PM, Руслан Жачук wrote:
> Dear Siesta users,
>
> I had Sr atom (2 valence s-electrons) with DZP basis set.
> This results in following basis:
>
> %block PAO.Basis # Define Basis set
> Sr-adatom 1 # Species label, number of l-shells
> n=5 0 2 P 1 # n, l, Nzeta, Polarization,
> NzetaPol
> 9.369 7.575
> 1.000 1.000
> %endblock PAO.Basis
>
> Now I want to construct TZDP basis set manually (from pertuberation theory
> as well as adding more l-orbitals).
> Can you help me to do this, since Siesta manual is not clear in this
> respect.
>
> Thanks in advance
> Ruslan Zhachuk
>
>
Best Wishes,
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Kuilin Lu, Ph.D student
College of Materials Science and Engineering
Hunan University
Changsha 410082
China
E-Mail: lukui...@gmail.com
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