The script uses to calculate band structure when its lattice type is hexagonal:

# Calculator

# -------------------------------------------------------------

#----------------------------------------

# Basis Set

#----------------------------------------

basis_set = [

GGABasis.Hydrogen_DoubleZetaPolarized,

GGABasis.Antimony_DoubleZetaPolarized,

]

#----------------------------------------

# Exchange-Correlation

#----------------------------------------

exchange_correlation = GGA.PBE

k_point_sampling = MonkhorstPackGrid(

na=15,

nb=15,

)

numerical_accuracy_parameters = NumericalAccuracyParameters(

k_point_sampling=k_point_sampling,

)

calculator = LCAOCalculator(

basis_set=basis_set,

exchange_correlation=exchange_correlation,

numerical_accuracy_parameters=numerical_accuracy_parameters,

)

bulk_configuration.setCalculator(calculator)

nlprint(bulk_configuration)

bulk_configuration.update()

nlsave('band.nc', bulk_configuration)

# -------------------------------------------------------------

# Bandstructure

# -------------------------------------------------------------

bandstructure = Bandstructure(

configuration=bulk_configuration,

route=['G', 'M', 'K', 'G'],

points_per_segment=200,

bands_above_fermi_level=All

)

nlsave('band.nc', bandstructure)

when its lattice type is unit cell, the diffecence of script is the band structure:

# -------------------------------------------------------------

# Bandstructure

# -------------------------------------------------------------

bandstructure = Bandstructure(

configuration=bulk_configuration,

route=['G', 'Z'],

points_per_segment=200,

bands_above_fermi_level=All

)

When I create the supercell, its lattice type becomes unit cell. In Bulk Tools--Lattice Parameters, keeping Cartesian coordinates constant when changing the lattice, I change the lattice type from unit cell into hexagonal. Then using the Bluk Tools--Fit Cell to make all the elements in the lattice. But the lattice type becomes unit cell again. So I change it into hexagonal once again. Last make the coordinates from Cartesian into fractional. In fact I don't know whether this mesthod is right or not, but I want to get band structure of the supercell whosh lattice type is hexagonal.

Please tell me what's wrong.Thank you very much!