Wannier-Based Second Harmonic Generation (SHG) Data for Monolayer and Different Bilayer Stackings of MoS2

This archive contains VASP and Wannier90 input/output files, together with the calculated second harmonic generation (SHG) susceptibility tensor χ⁽²⁾(ω), for the MoS2 monolayer and four bilayer stacking configurations: AA, AB-2H, AB-3R, and a twisted bilayer with a twist angle of 21.8°. Folder structure (identical file set in each folder): <Structure>/├── POSCAR - crystal structure├── KPOINTS - k-point mesh├── INCAR.wannier_setup - VASP input for generating .amn/.mmn (Wannier90 interface)├── INCAR.window_fit - VASP input used for disentanglement window fitting├── wannier90.win - Wannier90 input file├── wannier90.wout - Wannier90 output log├── wannier90.wpout - Wannier90 postprocessing output├── wannier90_hr.dat - real-space tight-binding Hamiltonian (Wannier basis)└── wannier90-shg_ijk.dat - SHG susceptibility χ⁽²⁾_ijk vs. photon energy, for all tensor components (i,j,k = x,y,z) Structures included: Monolayer, Bilayer_AA, Bilayer_AB-2H, Bilayer_AB-3R,Bilayer_twisted_21p8deg (twist angle = 21.8°)