Dear users,I calculated Cu atoms in a Al-matrix as a bulk calculation with identical configuration with 2 different supercells, one with 108 atoms and one with 192 for minimizing the finite size effect. I expected the same results for binding energies of the configurations. But, they differ enormously. The differences between the energies are of factor 2 - 3.
Can someone give me an advice? Thanks in advance.
Regards Iris Wolfertz
