Na BCC
Phonon band structure for Na BCC (see Examples/Phonon_bands/Na_BCC).
Lattice parameter a = 4.23 Å and a 7x7x7 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
Kushwaha, S. S. & Rajput, J. S. Phonon dispersion relation of body-centered-cubic Metals, Phys. Rev. B 2, 3943 (1970).