Au FCC
Phonon band structure for Au (see Examples/Phonon_bands/Au_FCC).
Lattice parameter a = 4.08 Å and a 6x6x6 repetition of the primitive cell. Main computational settings:
PAO.EnergyShift 0.01 Ry
PAO.BasisSize DZP
XC.functional GGA
XC.authors PBE
MeshCutoff 500. Ry
MD.FCDispl 0.02 Ang
Electrons
Band structure
Desity of states
Density of states (DOS) sampled on a grid of 64x64x64 k-points:
Phonons
Band structure
Phonon band structure computed with different force cutoff radii r = 5.0, 7.0, 9.0 Å:
Desity of states
Density of states (DOS) sampled on a grid of 64x64x64 k-points:
Reference results
Lynn, J. W.; Smith, H. G. & Nicklow, R. M. Lattice-dynamics of gold, Phys. Rev B 8, 3493-3499 (1973).