mp-11875/CO/harm

Equation of state

../../_images/fig_bm7725.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16480.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20877.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16479.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216055.png

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

Summary

../../_images/fig_times26984.png

(a) Computation time