Dear siesta users, I am working on a system including a large number of Au atoms (in bulk configuration). Does anyone have an Au pseudopotential with only 6s electron in the valence?
I have tried with tm2 (improved Troullier-Martins), but without success so far. I cannot get a pseudopotential reproducing the equilibrium lattice constant of Au bulk. The total energy of the Au bulk continued to decrease far below the experimental equilibrium lattice constant. I noticed the generated pseudopotential is too "attractive", but I don't know how to overcome this. Any suggestion will also be greatly appreciated. Thanks in advance. Best regards Haiying -- Haiying He Department of Physics Michigan Technological University Houghton, MI 49931
