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• 12:37, 7 March 2025 Csheldon talk contribs created page Construction:Calculating the electric field gradient (Created page with "It is possible to calculate the electric field gradient (EFG). The theory is covered in the NMR category page and {{TAG|LEFG}}. For all calculations, tighter convergence settings than typical are required, e.g. for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. It is important to have a well-converged stru...")