Please, make proper Heading of your mail.
On Mon, Sep 8, 2014 at 3:13 PM, Manjeet Bhatia <manjeetbhati...@gmail.com> wrote: > Dear Siesta Users, > > I am doing spin polarized calculations for Pt. I have used GGA > pseudopotential provided by siesta but I am getting valance > configuration 5d10 in my output file closed shell. > > > > initatom: Reading input for the pseudopotentials and atomic orbitals > ---------- > Species number: 1 Label: Pt_GGA Atomic number: 78 > Ground state valence configuration: 5d10 > Reading pseudopotential information in formatted form from Pt_GGA.psf > > and > > Initializing Density Matrix... > initdm: WARNING: atom 1 has a closed-shell and cannot be polarized > > > Could you please let me know what parameters I have to change to get > configuration 5d9 6s1 for spin calculation? > > Thanks. >
