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")
