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.
