Ni 28 GGA-PBE loggrid 2001 4 4 3 0 0 0 4 1 0 3 2 8 0 0 0 c c v v c v v v 2 1.9 n n y 2 n VANDERBILT 3 0 1.9 1.9 1.9 1.9 1.9 1.9 0