Fig. 4. Experimental (black circles) and calculated (solid lines) magnetic relaxation rates of 1. The calculations are performed on the 3 × 3 × 3 q-point mesh with different approximations for the linewidth Γ, viz. fixed Γ = 0.1, 1 and 10 cm−1 (red, green and blue respectively), and DFT-calculated linewidths at 300 K (orange) and temperature dependent DFT linewidths (pink). DFT-calculated linewidths obtained with rcut = 7 Å.
