mp-22889-2/ZnCl2/harm

Equation of state

../../_images/fig_bm6563.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13122.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17522.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13122.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212793.png

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

Summary

../../_images/fig_times22176.png

(a) Computation time