Dear QuantumATK Staff：
I run the example in the ATK manual to learn the CrystalPropertyValidation module.
The example:
setVerbosity(MinimalLog)
# Set up lattice
lattice = FaceCenteredCubic(5.4306*Angstrom)
# Define elements
elements = [Silicon, Silicon]
# Define coordinates
fractional_coordinates = [[ 0. , 0. , 0. ],
[ 0.25, 0.25, 0.25]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
# Setting up the reference calculator
# -------------------------------------------------------------
# MTP Calculator
# -------------------------------------------------------------
potentialSet = Tersoff_Si_1988()
calculator = TremoloXCalculator(parameters=potentialSet)
bulk_configuration.setCalculator(calculator)
# Setting up the test calculator
# -------------------------------------------------------------
# MTP Calculator
# -------------------------------------------------------------
potentialSet = MTP_Si_2019b()
relative_calculator = TremoloXCalculator(parameters=potentialSet)
crystal_property_validation = CrystalPropertyValidation(
bulk_configuration,
relative_calculator,
relative_calculator,
calculate_reference_data=True,
calculate_volume_energy_plot=True,
calculate_elastic_constants=True,
calculate_phonon_bandstructure=True,
calculate_delta_test=True,
optimize_geometry_parameters=None,
log_filename_prefix=None,
dynamical_matrix_filename='dynamical_matrix.hdf5',
dynamical_matrix_repetitions=(5, 5, 5),
)
nlsave(f'crystal_property_validation.hdf5', crystal_property_validation)
nlprint(crystal_property_validation)
crystal_property_validation.plotEnergyvsVolume()
I encountered the following problems:
Traceback (most recent call last):
File "/home/ATK/QuantumATK/QuantumATK-U-2022.12/bin/../atkpython/bin/atkpython", line 8, in <module>
sys.exit(__run_atkpython())
File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 879, in __run_atkpython
File "si_crystal_property_validation.py", line 40, in <module>
crystal_property_validation = CrystalPropertyValidation(
TypeError: __init__() got multiple values for argument 'calculate_reference_data'
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 42
I have tried many ways but can't solve it, so I hope I can get your help.
