mp-27529/PI3/harm

Equation of state

../../_images/fig_bm5948.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12128.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16228.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12128.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211829.png

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

Summary

../../_images/fig_times20555.png

(a) Computation time