Vienna-Budapest SKKR Cu
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.
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