num_bands = 8 ! Number of bands in the first-principles calculation ! used to form the overlap matrices ! seedname.mmn file ! Default: num_bands = num_wann num_wann = 5 ! Number of Wannier functions to be found ! There must be as many projectors in the ! projections bloch as num_wann functions here. ! If num_wann < num_bands, then the disentaglement ! procedure is activated begin unit_cell_cart Ang 2.20545 -1.27331715120714 0.000 2.20545 1.27331715120714 0.000 0.000 0.00000000000000 29.406000 end unit_cell_cart begin atoms_frac C1 0.3333333333 0.3333333333 0.0000000000 C2 0.6666666667 0.6666666667 0.0000000000 end atoms_frac guiding_centres = T ! The projection centres are used as the guiding ! centres in the Wannierisation routines begin projections ! The projections block defines a set of C1:sp2;pz ! localised functions used to generate an C2:pz ! initial guess for the unitary transformations. end projections dis_win_min -30.0 ! Bottom of the outer energy window dis_win_max 5.0 ! Top of the outer energy window dis_froz_min -30.0 ! Bottom of the inner (frozen) energy window dis_froz_max -7.5 ! Top of the inner (frozen) energy window begin kpoint_path ! Defines the path in k-space along G 0.000 0.000 0.000 K 0.333 0.666 0.000 ! which to calculate the K 0.333 0.666 0.000 M 0.500 0.500 0.000 ! bandstructure. Each line gives the M 0.500 0.500 0.000 G 0.000 0.000 0.000 ! start and end point (with labels) end kpoint_path ! coordinates with respect to the ! primitive reciprocal lattice ! vectors. bands_plot =T !To plot the WF wannier_plot = T ! If true, then the code will write out the ! Wannier functions in a super-cell whose size is ! defined by the variable wannier_plot_supercell, ! and in a format specified by wannier_plot_format wannier_plot_supercell = 3 wannier_plot_list = 1,2,3,4 ! A list of WF to plot. ! The WF numbered as per the seedname.wout ! file after the minimisation of the spread. mp_grid : 20 20 1 begin kpoints 0.00000000 0.00000000 0.00000000 2.500000e-03 0.00000000 0.05000000 0.00000000 2.500000e-03 0.00000000 0.10000000 0.00000000 2.500000e-03 0.00000000 0.15000000 0.00000000 2.500000e-03 0.00000000 0.20000000 0.00000000 2.500000e-03 0.00000000 0.25000000 0.00000000 2.500000e-03 0.00000000 0.30000000 0.00000000 2.500000e-03 0.00000000 0.35000000 0.00000000 2.500000e-03 0.00000000 0.40000000 0.00000000 2.500000e-03 0.00000000 0.45000000 0.00000000 2.500000e-03 0.00000000 0.50000000 0.00000000 2.500000e-03 0.00000000 0.55000000 0.00000000 2.500000e-03 0.00000000 0.60000000 0.00000000 2.500000e-03 0.00000000 0.65000000 0.00000000 2.500000e-03 0.00000000 0.70000000 0.00000000 2.500000e-03 0.00000000 0.75000000 0.00000000 2.500000e-03 0.00000000 0.80000000 0.00000000 2.500000e-03 0.00000000 0.85000000 0.00000000 2.500000e-03 0.00000000 0.90000000 0.00000000 2.500000e-03 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2.500000e-03 0.95000000 0.45000000 0.00000000 2.500000e-03 0.95000000 0.50000000 0.00000000 2.500000e-03 0.95000000 0.55000000 0.00000000 2.500000e-03 0.95000000 0.60000000 0.00000000 2.500000e-03 0.95000000 0.65000000 0.00000000 2.500000e-03 0.95000000 0.70000000 0.00000000 2.500000e-03 0.95000000 0.75000000 0.00000000 2.500000e-03 0.95000000 0.80000000 0.00000000 2.500000e-03 0.95000000 0.85000000 0.00000000 2.500000e-03 0.95000000 0.90000000 0.00000000 2.500000e-03 0.95000000 0.95000000 0.00000000 2.500000e-03 end kpoints