Dear manjeet, For spin polarized calculations I need pseudopotential of Pt. > Pseudo potential does not contain informations about spin, and are
not generated with spin. Spin is added by using some tag in SIESTA, please see the spin DFT. Please let me know how can i find pseudopotential of this configuration [Xe] > 4f14 5d9 6s1 for Pt? > Why do you need f states in valence? d states should be taken in valence. Here is Pt.inp for atom taken from : http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/Pseudos_LDA_Abinit/Pt_html/Pt.html --------------------------------------------------------------------------------------------------------------------- pg -- file generated from Pt ps file tm2 Pt ca 0.000 0.000 0.000 0.000 0.000 0.000 12 4 6 0 1.000 0.000 #6s 6 1 0.000 0.000 #6p 5 2 9.000 0.000 #5d 5 3 0.000 0.000 #5f 2.60000 2.73000 2.60000 2.60000 0.00000 0.00000 #23456789012345678901234567890123456789012345678901234567890 Ruler -------------------------------------------------------------------------------------------------------------------------------------- Clearly, it takes 6s and 5d states as valence states. Try to generate pp form this file, and test it. Also, read the "atom" manual. hope it helps. sonu > > Regards, > > manjeet >
