mp-720615/H4NClO5/harm

Harmonic properties

../../_images/fig_bandos_pr4302.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6043.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4302.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24115.png

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

Summary

../../_images/fig_times7681.png

(a) Computation time