“…For example, the optical phonon frequencies at the Γ point are predicted accurately via the PW, with this accuracy having been promised by the good agreement of the secondorder derivatives at the Γ point, as achieved during fitting. For thermal conductivity, the average experimental data of Xiao et al [50], Muta et al [65], and Bakker et al [66] at 300 K was 15.8 W/mK. And with respect to 15.8 W/mK, the percentage errors of the predicted thermal conductivity at 300 K are 12%, 43%, and 5% for SCAN, the CRG, and the PW, respectively.…”