## Valence states ## num_wann = 2 num_bands = 2 exclude_bands: 1-64, 67-72 #################### dis_num_iter = 6000 num_iter = 6000 conv_tol = 1e-10 conv_window = 5 guiding_centres = true write_hr = true wannier_plot = true wannier_plot_list: 1-2 wannier_plot_supercell = 3 begin projections random end projections begin atoms_frac H 0.135357484 0.090057279 0.477781345 H 0.864642516 0.909942721 0.522218655 H 0.364642516 0.590057279 0.522218655 H 0.635357484 0.409942721 0.477781345 H 0.191579091 0.324246794 0.320932682 H 0.808420909 0.675753206 0.679067318 H 0.308420909 0.824246794 0.679067318 H 0.691579091 0.175753206 0.320932682 H 0.158363347 0.380246788 0.087013742 H 0.841636653 0.619753212 0.912986258 H 0.341636653 0.880246788 0.912986258 H 0.658363347 0.119753212 0.087013742 H 0.870398174 0.568098273 0.144752461 H 0.129601826 0.431901727 0.855247539 H 0.629601826 0.068098273 0.855247539 H 0.370398174 0.931901727 0.144752461 H 0.970714708 0.711687150 0.387966600 H 0.029285292 0.288312850 0.612033400 H 0.529285292 0.211687150 0.612033400 H 0.470714708 0.788312850 0.387966600 C 0.088550583 0.028766145 0.369081202 C 0.911449417 0.971233855 0.630918798 C 0.411449417 0.528766145 0.630918798 C 0.588550583 0.471233855 0.369081202 C 0.120414814 0.159209518 0.282611953 C 0.879585186 0.840790482 0.717388047 C 0.379585186 0.659209518 0.717388047 C 0.620414814 0.340790482 0.282611953 C 0.060380406 0.083621607 0.140286306 C 0.939619594 0.916378393 0.859713694 C 0.439619594 0.583621607 0.859713694 C 0.560380406 0.416378393 0.140286306 C 0.088339883 0.214286684 0.048785760 C 0.911660117 0.785713316 0.951214240 C 0.411660117 0.714286684 0.951214240 C 0.588339883 0.285713316 0.048785760 C 0.969411163 0.864102692 0.090012518 C 0.030588837 0.135897308 0.909987482 C 0.530588837 0.364102692 0.909987482 C 0.469411163 0.635897308 0.090012518 C 0.939670268 0.733828918 0.183266366 C 0.060329732 0.266171082 0.816733634 C 0.560329732 0.233828918 0.816733634 C 0.439670268 0.766171082 0.183266366 C 0.996121622 0.814147009 0.318498758 C 0.003878378 0.185852991 0.681501242 C 0.503878378 0.314147009 0.681501242 C 0.496121622 0.685852991 0.318498758 end atoms_frac begin unit_cell_cart bohr 15.86251833342716 0.000000000000000 -0.15641285794356113 0.00000000000000 11.179427072726117 0.00000000000000000 -11.962032610502702 0.000000000000000 17.26278129631481000 end unit_cell_cart mp_grid : 4 4 4 begin kpoints 0.00000000 0.00000000 0.00000000 1.562500e-02 0.00000000 0.00000000 0.25000000 1.562500e-02 0.00000000 0.00000000 0.50000000 1.562500e-02 0.00000000 0.00000000 0.75000000 1.562500e-02 0.00000000 0.25000000 0.00000000 1.562500e-02 0.00000000 0.25000000 0.25000000 1.562500e-02 0.00000000 0.25000000 0.50000000 1.562500e-02 0.00000000 0.25000000 0.75000000 1.562500e-02 0.00000000 0.50000000 0.00000000 1.562500e-02 0.00000000 0.50000000 0.25000000 1.562500e-02 0.00000000 0.50000000 0.50000000 1.562500e-02 0.00000000 0.50000000 0.75000000 1.562500e-02 0.00000000 0.75000000 0.00000000 1.562500e-02 0.00000000 0.75000000 0.25000000 1.562500e-02 0.00000000 0.75000000 0.50000000 1.562500e-02 0.00000000 0.75000000 0.75000000 1.562500e-02 0.25000000 0.00000000 0.00000000 1.562500e-02 0.25000000 0.00000000 0.25000000 1.562500e-02 0.25000000 0.00000000 0.50000000 1.562500e-02 0.25000000 0.00000000 0.75000000 1.562500e-02 0.25000000 0.25000000 0.00000000 1.562500e-02 0.25000000 0.25000000 0.25000000 1.562500e-02 0.25000000 0.25000000 0.50000000 1.562500e-02 0.25000000 0.25000000 0.75000000 1.562500e-02 0.25000000 0.50000000 0.00000000 1.562500e-02 0.25000000 0.50000000 0.25000000 1.562500e-02 0.25000000 0.50000000 0.50000000 1.562500e-02 0.25000000 0.50000000 0.75000000 1.562500e-02 0.25000000 0.75000000 0.00000000 1.562500e-02 0.25000000 0.75000000 0.25000000 1.562500e-02 0.25000000 0.75000000 0.50000000 1.562500e-02 0.25000000 0.75000000 0.75000000 1.562500e-02 0.50000000 0.00000000 0.00000000 1.562500e-02 0.50000000 0.00000000 0.25000000 1.562500e-02 0.50000000 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0.75000000 0.50000000 0.00000000 1.562500e-02 0.75000000 0.50000000 0.25000000 1.562500e-02 0.75000000 0.50000000 0.50000000 1.562500e-02 0.75000000 0.50000000 0.75000000 1.562500e-02 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.25000000 1.562500e-02 0.75000000 0.75000000 0.50000000 1.562500e-02 0.75000000 0.75000000 0.75000000 1.562500e-02 end kpoints