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Re^9: unexpected energy curve from rsurface.
sanya
sanya@photonics.ru
So you should consider a high-spin neutral Ni atom (its ground state is high-spin, MULT=3), use a dispersion-corrected functional, shorter distances (1-3 A), and remember that one atom is a poor model for metal surfaces.
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Sun Oct 25 '09 6:13pm
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