mp-17146/K2S5/harm

Equation of state

../../_images/fig_bm7110.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14199.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18586.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14199.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213827.png

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

Summary

../../_images/fig_times23727.png

(a) Computation time