mp-1078233/H3CCl/harm

Harmonic properties

../../_images/fig_bandos_pr16858.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21172.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16857.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216412.png

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

Summary

../../_images/fig_times27501.png

(a) Computation time