mp-761107-2/WOF4/harm

Equation of state

../../_images/fig_bm1262.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2942.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3691.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2942.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22762.png

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

Summary

../../_images/fig_times4980.png

(a) Computation time