mp-23178/WCl6/harm

Equation of state

../../_images/fig_bm6463.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12932.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17325.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12932.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212625.png

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

Summary

../../_images/fig_times21885.png

(a) Computation time