def setUp(self): lattice = [[10, 0, 0], [-5, 8.660254, 0], [0, 0, 5]] self.hexagonal = Structure(lattice=lattice, species=["H"], coords=[[0, 0, 0]]) self.kpoints_g = Kpoints.gamma_automatic(kpts=(2, 2, 2)) lattice2 = [[1, 0, 0], [0, 2, 0], [0, 0, 3]] self.ortho = Structure(lattice=lattice2, species=["H"], coords=[[0, 0, 0]]) self.kpoints_mp = Kpoints.monkhorst_automatic(kpts=(2, 2, 2)) self.kpoints_reciprocal = \ Kpoints(style=Kpoints.supported_modes.Reciprocal, num_kpts=2, kpts=((0, 0, 0), (0.5, 0.5, 0.5)), kpts_weights=[1, 1])
#kpoints = Kpoints.monkhorst_automatic([3, 3, 3], [0, 0, 0]) #kpoints = Kpoints.automatic(50) #poscar = Poscar.from_file("POSCAR") #kpoints = Kpoints.automatic_density(poscar.structure, 500, True) if __name__ == '__main__': if os.path.isfile('KPOINTS'): print("KPOINTS already loaded") exit else: with open('rendered_wano.yml') as file: wano_file = yaml.full_load(file) Rk = wano_file["TABS"]["KPOINTS"]["Kpoints_length"] Monkhorst = wano_file["TABS"]["KPOINTS"]["Kpoints_Monkhorst"] if Rk: Rk_val = (wano_file["TABS"]["KPOINTS"]["Rk_length"]) kpoints = Kpoints.automatic(Rk_val) elif Monkhorst: mat_n = literal_eval(wano_file["TABS"]["KPOINTS"]["Monkhorst"]) n = [mat_n[0][0], mat_n[0][1], mat_n[0][2]] n_shift = [mat_n[1][0], mat_n[1][1], mat_n[1][2]] kpoints = Kpoints.monkhorst_automatic(n, n_shift) # kpoints = Kpoints.gamma_automatic(n, n_shift) else: None kpoints.write_file('KPOINTS') print("KPOINTS successfully created")