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

electronic band structure

Desity of states

Density of states (DOS) sampled on a grid of 64x64x64 k-points:

electronic density of states

Phonons

Band structure

Phonon band structure computed with different force cutoff radii r = 5.0, 7.0, 9.0 Å:

phonon band structure with force cutoff radii of 5.0 angstroms phonon band structure with force cutoff radii of 7.0 angstroms phonon band structure with force cutoff radii of 9.0 angstroms

Desity of states

Density of states (DOS) sampled on a grid of 64x64x64 k-points:

phonon density of states

Reference results

Kushwaha, S. S. & Rajput, J. S. Phonon dispersion relation of body-centered-cubic Metals, Phys. Rev. B 2, 3943 (1970).

reference phonon density of statesband structure