Wannier90 4.0.3;official release source archive SHA256 8f6577939eecba6f07ea6946b8ed09b7a86beec20159b32a5d8278e7223d58ad. ifx/icx2024.2,CORE-AVX2,MKLsequential;MPI build uses IntelMPI2021.13. Public native executables are not redistributed.
The Si four-valence-band controls reuse our previously qualified VASP6.6.1 two-atom Si 4x4x4 matrices. GaAs/Pt/Te/benzene and eight-band Si checkpoints are fixed official test/tutorial matrices,original DFT by their authors;only stated Wannier/postprocessing/utility operations were performed here. No new DFT or convergence claim. Gamma benzene is a two-fragment dispersion model,not a total binding energy.
4.0.3 native home-cell centre export has a confirmed 2pi coordinate-conversion problem in the tested branch. Correct raw Cartesian checkpoint centres and integer-lattice folding are used;native bad XYZ/vdw prototype is not a physical reference. Shared source/binary unmodified. Fragment grouping must be supplied correctly.
The utility chain model,Gaussian XSF,QE-style mapping fragment and artificial band shifts are deliberate input demonstrations,not new DFT,quasiparticle or material-orbital predictions. UPF pseudopotentials and binary checkpoints are excluded. POV-Ray rendering is not performed. Reproducing selected file conversions does not reproduce a DFT calculation.
Pt SHC has substantial 5/9/18 mesh variation and fails the declared two-percent cubic xy-yx check;native traces are supplied for learning output/mesh diagnostics only,not qualified material reference values. Te uses a local BZ box,not a full-BZ bulk tensor. Shift-current phase checks and occupation-zero controls are retained.
