VASP cannot solve single atom: Zn, Be, Ti

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jber

VASP cannot solve single atom: Zn, Be, Ti

#16 Post by jber » Sat May 12, 2012 6:57 pm

DFT has fundamental theoretical problems with isolated transition metal atoms:
http://dx.doi.org/10.1016/S0009-2614(96)01449-2
http://dx.doi.org/10.1063/1.2723118
Last edited by jber on Sat May 12, 2012 6:57 pm, edited 1 time in total.
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