Total Energies for fcc bulk Cu calculated within ASA (lmax=2,3) and FCD (lmax=3). In the SKKR code the bulk is constructed by stacking several layers along the (001) direction inbetween two semi-inifinite bulk regions. For the present calculation the potentials of 3 layers have been treated self-consistently. Energy integrations are performed on a complex energy contour using 16 points. K-integrations are performed in the 2D IBZ. In the single-site problem the scalar-relativistic equation has been solved for both ASA and FCD. Multipole moments up to 2*lmax have been considered in the construction of the spherically symmetric component of the new electrostatic potential in each iteration and in the calculation of the electrostatic energy.

No ChangeLog Provided