mp-642648-2/KPH2O2/harm

Equation of state

../../_images/fig_bm2652.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5433.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7837.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5433.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25238.png

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

Summary

../../_images/fig_times9844.png

(a) Computation time