num_bands = 196 num_wann = 136 num_iter = 500 iprint = 2 num_dump_cycles = 10 num_print_cycles = 10 !kmesh_tol = 0.0001 !search_shells = 20 !! To plot the WFs ! restart = plot ! wannier_plot = true ! wannier_plot_supercell = 3 ! wannier_plot_list = 1,5 !! Fitting energy window in eV of valence band dis_num_iter = 2000 dis_froz_min = -4.0 dis_froz_max = 2.0 !!Include spin-orbit; also double num_wann for SOC spinors = true !! To plot the WF interpolated bandstructure bands_plot = true !! the Hamiltonian matrix in the WF basis will be written to a file seedname_hr.dat !hr_plot = true begin kpoint_path M 0.6666666667 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 M 0.6666666667 0.0000000000 0.0000000000 end kpoint_path ! Bond-centred s-orbitals begin projections Ge: l=0; l=1 C: l=0; l=1 Cl: l=1 end projections mp_grid = 12 7 1 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.14285714 0.00000000 0.00000000 0.28571429 0.00000000 0.00000000 0.42857143 0.00000000 0.00000000 0.57142857 0.00000000 0.00000000 0.71428571 0.00000000 0.00000000 0.85714286 0.00000000 0.08333333 0.00000000 0.00000000 0.08333333 0.14285714 0.00000000 0.08333333 0.28571429 0.00000000 0.08333333 0.42857143 0.00000000 0.08333333 0.57142857 0.00000000 0.08333333 0.71428571 0.00000000 0.08333333 0.85714286 0.00000000 0.16666667 0.00000000 0.00000000 0.16666667 0.14285714 0.00000000 0.16666667 0.28571429 0.00000000 0.16666667 0.42857143 0.00000000 0.16666667 0.57142857 0.00000000 0.16666667 0.71428571 0.00000000 0.16666667 0.85714286 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.14285714 0.00000000 0.25000000 0.28571429 0.00000000 0.25000000 0.42857143 0.00000000 0.25000000 0.57142857 0.00000000 0.25000000 0.71428571 0.00000000 0.25000000 0.85714286 0.00000000 0.33333333 0.00000000 0.00000000 0.33333333 0.14285714 0.00000000 0.33333333 0.28571429 0.00000000 0.33333333 0.42857143 0.00000000 0.33333333 0.57142857 0.00000000 0.33333333 0.71428571 0.00000000 0.33333333 0.85714286 0.00000000 0.41666667 0.00000000 0.00000000 0.41666667 0.14285714 0.00000000 0.41666667 0.28571429 0.00000000 0.41666667 0.42857143 0.00000000 0.41666667 0.57142857 0.00000000 0.41666667 0.71428571 0.00000000 0.41666667 0.85714286 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.14285714 0.00000000 0.50000000 0.28571429 0.00000000 0.50000000 0.42857143 0.00000000 0.50000000 0.57142857 0.00000000 0.50000000 0.71428571 0.00000000 0.50000000 0.85714286 0.00000000 0.58333333 0.00000000 0.00000000 0.58333333 0.14285714 0.00000000 0.58333333 0.28571429 0.00000000 0.58333333 0.42857143 0.00000000 0.58333333 0.57142857 0.00000000 0.58333333 0.71428571 0.00000000 0.58333333 0.85714286 0.00000000 0.66666667 0.00000000 0.00000000 0.66666667 0.14285714 0.00000000 0.66666667 0.28571429 0.00000000 0.66666667 0.42857143 0.00000000 0.66666667 0.57142857 0.00000000 0.66666667 0.71428571 0.00000000 0.66666667 0.85714286 0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.14285714 0.00000000 0.75000000 0.28571429 0.00000000 0.75000000 0.42857143 0.00000000 0.75000000 0.57142857 0.00000000 0.75000000 0.71428571 0.00000000 0.75000000 0.85714286 0.00000000 0.83333333 0.00000000 0.00000000 0.83333333 0.14285714 0.00000000 0.83333333 0.28571429 0.00000000 0.83333333 0.42857143 0.00000000 0.83333333 0.57142857 0.00000000 0.83333333 0.71428571 0.00000000 0.83333333 0.85714286 0.00000000 0.91666667 0.00000000 0.00000000 0.91666667 0.14285714 0.00000000 0.91666667 0.28571429 0.00000000 0.91666667 0.42857143 0.00000000 0.91666667 0.57142857 0.00000000 0.91666667 0.71428571 0.00000000 0.91666667 0.85714286 0.00000000 end kpoints begin atoms_cart ang Ge 2.543872500 1.500790000 0.186062566 Ge 0.193297500 3.240130000 -0.186062566 Ge -0.193295533 6.241704101 0.186062566 Ge 2.930465532 7.981044101 -0.186062566 C 2.632912137 1.527131904 2.280244775 C 0.104257863 3.213788096 -2.280244775 C -0.104255896 6.268046005 2.280244775 C 2.841425895 7.954702197 -2.280244775 Cl 3.549462600 0.128655249 2.887595480 Cl 1.028377379 1.538020075 3.042503558 Cl 3.497795848 3.029612435 2.716854067 Cl -0.760635848 1.711297565 -2.716854067 Cl -0.812292600 4.612254751 -2.887595480 Cl 1.708792621 3.202899925 -3.042503558 Cl 0.812294567 4.869569350 2.887595480 Cl -1.708790654 6.278934176 3.042503558 Cl 0.760627815 7.770526536 2.716854067 Cl 1.976532184 6.452211666 -2.716854067 Cl 1.924875432 9.353168852 -2.887595480 Cl 4.445960653 7.943814026 -3.042503558 end atoms_cart begin unit_cell_cart Bohr 10.34500000000000000000 0.000000000000000000000 0.000000000000000000000 0.000000000000000000000 17.91806560430003560146 0.000000000000000000000 0.000000000000000000000 0.000000000000000000000 37.79451977200000000000 end unit_cell_cart