135 Kagome Wannier Hamiltonians

Exemplary DFT input and output data for structural relaxation and self-consistent calculation of 135 Kagome systems with Quantum Espresso using Wyckoff positions (DFT Folder). Experimental lattice constant were utilized if available (see References). Wannier Hamiltonians, DFT(turn_XXX_bands.dat.gnu) and Wannier(turn_XXX_band.dat) band structures and corresponding input and output files from Wannier90 for various 135 Kagome lattices, including CsV3Sb5, CsTi3Sb5, CsCr3Sb5, CsTi3Bi5, CsCr3Bi5. The models contains 3x5 (3d) and 3x1 (4s) electrons of the transition metal and 5x3 (5p or 6p) of pnictogens, summing to a total of 33 orbitals. The calculations were done on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de).