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<zhac...@gmail.com> 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, -- ---------------------------------------------------------------------- Kuilin Lu, Ph.D student College of Materials Science and Engineering Hunan University Changsha 410082 China E-Mail: lukui...@gmail.com ----------------------------------------------------------------------
