(not T-corrected) The difference between the relaxed and unrelaxed calculation lies in the structural data preparation. In the unrelaxed case, structure data from direct measurements in literature is fed directly into CASTEP and used. In the relaxed case, the structure parameters itself are adjusted using GIPAW, and then the EFG is calculated.
(not T-corrected) The difference between the relaxed and unrelaxed calculation lies in the structural data preparation. In the unrelaxed case, structure data from direct measurements in literature is fed directly into CASTEP and used. In the relaxed case, the structure parameters itself are adjusted using GIPAW, and then the EFG is calculated.