set_kpts(self, kpts) set the kpt grid. Parameters: kpts: (n1,n2,n3) or [k1,k2,k3,...] or one of these chadi-cohen sets: * cc6_1x1 * cc12_2x3 * cc18_sq3xsq3 * cc18_1x1 * cc54_sq3xsq3 * cc54_1x1 * cc162_sq3xsq3 * cc162_1x1 (n1,n2,n3) creates an n1 x n2 x n3 monkhorst-pack grid, [k1,k2,k3,...] creates a kpt-grid based on the kpoints defined in k1,k2,k3,... There is also a possibility to have Dacapo (fortran) create the Kpoints in chadi-cohen or monkhorst-pack form. To do this you need to set the KpointSetup.gridtype attribute, and KpointSetup. KpointSetup = [3,0,0] KpointSetup.gridtype = 'ChadiCohen' KpointSetup(1) Chadi-Cohen k-point set 1 6 k-points 1x1 2 18-kpoints sqrt(3)*sqrt(3) 3 18-kpoints 1x1 4 54-kpoints sqrt(3)*sqrt(3) 5 54-kpoints 1x1 6 162-kpoints 1x1 7 12-kpoints 2x3 8 162-kpoints 3xsqrt 3 or KpointSetup = [4,4,4] KpointSetup.gridtype = 'MonkhorstPack' we do not use this functionality.
get_ibz_k_points = get_ibz_kpoints(self) get_ibz_kpoints(self) return list of kpoints in the irreducible brillouin zone get_k_point_weights(self) return the weights on the IBZ kpoints get_kpts(self) return the BZ kpts get_kpts_type(self) return the kpt grid type