mp-8374-2/Na2S/harm

Equation of state

../../_images/fig_bm719.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1798.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1829.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1798.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21627.png

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

Summary

../../_images/fig_times2756.png

(a) Computation time