Greetings,
I am currently facing an issue while attempting to simulate carrier concentration—specifically, the function "carrier_conc" is not recognized. My objective is to compute carrier concentration as a function of chemical potential.
Could you please guide me on how to correctly perform these simulations?
Here is the code I am using:
# %% BulkConfiguration_0 (1)
# Set up lattice
vector_a = [3.950731, 0.0, 0.0]*Angstrom
vector_b = [0.0, 3.950731, 0.0]*Angstrom
vector_c = [0.0, 0.0, 3.950731]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
elements = [Titanium, Tin, Oxygen, Oxygen, Oxygen]
# Define coordinates
fractional_coordinates = [[ 0.5, 0.5, 0.5],
[ 0. , 0. , 0. ],
[ 0. , 0.5, 0.5],
[ 0.5, 0.5, 0. ],
[ 0.5, 0. , 0.5]]
# Set up configuration
bulkconfiguration_0_1 = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
bulkconfiguration_0_1_name = "bulkconfiguration_0_1"
# %% Set LCAOCalculator
# %% LCAOCalculator
k_point_sampling = KpointDensity(
density_a=4.0 * Angstrom, density_b=4.0 * Angstrom, density_c=4.0 * Angstrom
)
numerical_accuracy_parameters = NumericalAccuracyParameters(
k_point_sampling=k_point_sampling
)
calculator = LCAOCalculator(
numerical_accuracy_parameters=numerical_accuracy_parameters,
checkpoint_handler=NoCheckpointHandler,
)
# %% Set Calculator
bulkconfiguration_0_1.setCalculator(calculator)
bulkconfiguration_0_1.update()
nlsave('BulkConfiguration_0_1_results.hdf5', bulkconfiguration_0_1)
# %% DensityOfStates
density_of_states = DensityOfStates(configuration=bulkconfiguration_0_1)
carrier_conc=calculateCarrierConcentration(contribution=Electron,fermi_shift=None,temperature=None)
nlsave('BulkConfiguration_0_1_results.hdf5', density_of_states)
nlsave('BulkConfiguration_0_1_results.hdf5', carrier_conc)
Thank you in advance for your support.
