mp-17650/KGaS2/harm

Harmonic properties

../../_images/fig_bandos_pr13966.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18350.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13966.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213594.png

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

Summary

../../_images/fig_times23391.png

(a) Computation time