'kpts': [k_points, k_points, k_points],
'is_classic': False,
'temperature': 300, #'temperature'=300K
'folder': 'ALD_Si46',
'storage': 'formatted'
}
# Set up phonon object by passing in configuration details and the forceconstants object computed above
phonons = Phonons(forceconstants=forceconstants, **phonons_config)
# Visualize phonon dispersion, group velocity and density of states with
# the build-in plotter.
# 'with_velocity': specify whether to plot both group velocity and dispersion relation
# 'is_showing':specify if figure window pops up during simulation
plotter.plot_dispersion(phonons, with_velocity=True, is_showing=False)
plotter.plot_dos(phonons, is_showing=False)
# Visualize heat capacity vs frequency and
# 'order': Index order to reshape array,
# 'order'='C' for C-like index order; 'F' for Fortran-like index order
# Define the base folder to contain plots
# 'base_folder':name of the base folder
folder = get_folder_from_label(phonons, base_folder='plots')
if not os.path.exists(folder):
os.makedirs(folder)
# Define a boolean flag to specify if figure window pops during sumuatlion
is_show_fig = False
frequency = phonons.frequency.flatten(order='C')
}
forceconstants = ForceConstants(atoms=atoms,
supercell=supercell,
folder='forceconstant')
forceconstants.second.calculate(calculator=LAMMPSlib(**lammps_inputs))
forceconstants.third.calculate(calculator=LAMMPSlib(**lammps_inputs))
n_replicas = np.prod(supercell)
kpts = [5, 5, 5]
temperature = 300
# # Create a phonon object
phonons = Phonons(forceconstants=forceconstants,
kpts=kpts,
is_classic=is_classic,
temperature=temperature,
folder='ald_out')
plotter.plot_dispersion(phonons)
print('Inverse conductivity in W/m/K')
print(Conductivity(phonons=phonons, method='inverse').conductivity.sum(axis=0))
print('RTA conductivity in W/m/K')
print(Conductivity(phonons=phonons, method='rta').conductivity.sum(axis=0))
plotter.plot_dos(phonons)
plotter.plot_vs_frequency(phonons, phonons.heat_capacity, 'cv')
plotter.plot_vs_frequency(phonons, phonons.bandwidth, 'gamma_THz')
plotter.plot_vs_frequency(phonons, phonons.phase_space, 'phase_space')