hybrid-functional

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Hands-on VASP tutorial: relax 2H-MoS2 with PBE+D3, then compare PBE and HSE06 band structures with KPOINTS_OPT and pymatgen. Inputs and scripts only.

tutorial dft vasp band-structure 2d-materials pymatgen mos2 computational-materials-science hse06 hybrid-functional

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