VASP cannot solve single atom: Zn, Be, Ti
Posted: 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
http://dx.doi.org/10.1016/S0009-2614(96)01449-2
http://dx.doi.org/10.1063/1.2723118