mp-866635/CuH3NCl/harm

Harmonic properties

../../_images/fig_bandos_pr1619.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1550.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1619.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21452.png

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

Summary

../../_images/fig_times2432.png

(a) Computation time