min (y_values )- 2. calculate the H-H distance and subtracting the C-H distance inUnitsOf (Ang ) # calculate the width, as distance between furthest carbon atoms # i.e. Gap1 = energies - energies #determine the coordinates in the y direction min (energies - energies ) #calculate the band gap at the zone boundary array (energies ) < 0 ) #calculate the minimum direct band gap inUnitsOf (eV ) #calculate the number of occupied bands
Gap1_list = # read a list with the bandstructure dataīandstructure = nlread ( 'bandgap.hdf5', Bandstructure ) for i in range ( len (bandstructure ) ):Įnergies = bandstructure. Initial_spin =InitialSpin (scaled_spins =scaled_spins ), )īulk_configuration. Scaled_spins = - 1 #attach calculator, and set the initial spin
# set opposite spins on the edge Carbon atoms Imax = 0 for i in range ( len (elements ) ): zeros ( len (elements ) ) #find the index of the two edge Carbon atoms, Spin_polarization = True, ) #loop over different NanoRibbons for n in range ( 1, 10 ):īulk_configuration = NanoRibbon (n ,n ) #Determine the initial spin of the configurationĮlements = bulk_configuration. Answer by Tinsley Mills Note that the NumPy package is automatically loaded with the ATK-Python module, so the import numpy statement is not really needed when running atkpython.,Two modules, which are not part of standard Python, are automatically imported by when running QuantumATK Python:,A Python module is a file containing a collection of functions, classes, and many other tools that. Iteration_control_parameters =iteration_control_parameters , Numerical_accuracy_parameters =numerical_accuracy_parameters , Iteration_control_parameters = IterationControlParameters ( )
Numerical_accuracy_parameters = NumericalAccuracyParameters ( Pair_potentials = DFTBDirectory ( "dftb/mio/" )