mp-696666/H4NClO2/harm

Harmonic properties

../../_images/fig_bandos_pr4908.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6857.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4908.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24717.png

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

Summary

../../_images/fig_times8718.png

(a) Computation time