mp-29465/TaCl4/harm

Harmonic properties

../../_images/fig_bandos_pr11214.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15174.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11214.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210930.png

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

Summary

../../_images/fig_times19152.png

(a) Computation time