What initial positions did you use for your clusters?

[AhmedCode99]

I really just estimated it, and seems to be... working out? I am getting energies at about 28 eV.

[pratibha77118]

@AhmedCode99 I have used a = 0.5 r_na = np.array( [ [ 0, 0, 0 ], [ a, a, 0 ], [a, 0, a ], [0, a, a]] ) r_cl = np.array( [ [ a/2, a/2, a/2 ], [ 3a/2, a/2, a/2 ], [3a/2, a/2, 3a/2], [a/2, 3a/2, 3*a/2] ] ) for one configuration with energy -6.7470 eV

[pratibha77118]

a = 0.5 r_na = np.array( [ [ 0, 0, 0 ], [ 0, 0, 2a ], [0, a, a ], [0, 2a, -0.5a]] ) r_cl = np.array( [ [ 0, 0, a], [ 0, a, 2a], [a, a, 0], [a, -a, 0] ] ) This is the another positions chosen for second configuration with energy -6.7470eV.