What is a reccomended smearing width for accurate DFT magnetocrystalline anisotropy energy calculations for Fe or other transition metals?

Hi folks, Currently running some convergence tests for magneto-crystalline anisotropy energy (MAE) of Fe (e.g. E_111 vs E_110 vs E_001). As you know calculating MAE requires very strict...

18 May 2021 1,360 2 View