Dear QE users, I'm working on a layered material (SnS2) slightly doped with transition metals (TM) the experimental c lattice constant of this Trigonal system is around 6.88 A as measured by XRD (slightly less with Mn doping) DFT calculation without any dispersion force correction gives 6.49 A by including a dft-d3 correction during the relaxation it is even less ~ 5.95 - Any advice what value should I consider ? It is correct to take the experimental value without any relaxation ? - Same inquiry about London dispersion force correction, is it needed to use it in this case for next steps (scf and nscf caculations) since it is giving a big difference compared with the experimental value ? Any help is appreciated! Best Regards Houcine BOUZID |
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