hi, I have the same question. For Fe cluster, when I use 3d^6 4s^2 pseudo potential, the magnetic moment is wrong, but if 3d^7 4s^1, ionic configuration, all results are right. I don't know the reason. For transitional element, ionic configuration PP is necessary?
Yuan SJ On 8/3/06, eb na <[EMAIL PROTECTED]> wrote:
Dear Siesta users, I have a question about transitional element pseudo potential. I look at some existing transitional element pseudo potentials, all of them are pseudo generated from an ionic configuration with e.g. +1 or +2. Why is this so? And should be so or we can generate and use a pseudo from a neutral configuration? Best regards, Ebrahim Nadimi ------------------------------ Yahoo! 360° – Bloggen und Leute treffen. Erstellen Sie jetzt Ihre eigene Seite – kostenlos!<http://us.rd.yahoo.com/evt=41052/*http://de.360.yahoo.com/>.
