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°)