mp-1066989/H2/harm

Harmonic properties

../../_images/fig_bandos_pr17118.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21517.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17117.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216663.png

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

Summary

../../_images/fig_times27935.png

(a) Computation time