mp-12883/P/harm

Equation of state

../../_images/fig_bm7672.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15715.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20078.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15714.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215310.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times25896.png

(a) Computation time