Calculated with FHI-AIMS, PBE+U functional. Cu 3d orbitals had: U = 7eV. control.in and geometry.in files for the FHI-AIMS run are in the directory.
Simulations were proceed s,p and d valence electrons on the sample and s orbital on the last atom of the rigid tip apex. The showed image is a dI/dV scan constant height scans taken 1Â above the molecule.