Skip to content

Latest commit

 

History

History
209 lines (148 loc) · 7.49 KB

qpoint-phonon-modes.rst

File metadata and controls

209 lines (148 loc) · 7.49 KB
Raw

QpointPhononModes

The QpointPhononModes object contains precalculated phonon frequencies and eigenvectors at certain q-points.

Reading From CASTEP

Phonon frequencies and eigenvectors can be read from a .phonon file using :py:meth:`QpointPhononModes.from_castep <euphonic.qpoint_phonon_modes.QpointPhononModes.from_castep>`.

from euphonic import QpointPhononModes

filename = 'quartz.phonon'
phonons = QpointPhononModes.from_castep(filename)

Reading From Phonopy

Phonopy should be run with the --eigvecs flag, or EIGENVECTORS = .TRUE. to enable creation of a Euphonic QpointPhononModes object.

Using :py:meth:`QpointPhononModes.from_phonopy <euphonic.qpoint_phonon_modes.QpointPhononModes.from_phonopy>` Euphonic can read frequencies and eigenvectors from Phonopy files with the following default names:

  • mesh.yaml/mesh.hdf5
  • qpoints.yaml/qpoints.hdf5
  • bands.yaml/bands.hdf5

The file to be read can be specified with the phonon_name argument. Some of these files do not include the crystal information, so it must be read from a phonopy.yaml file, which can be specified with the summary_name argument. A path can also be specified.

from euphonic import QpointPhononModes

phonons = QpointPhononModes.from_phonopy(path='NaCl', phonon_name='mesh.hdf5')

From Force Constants

See :ref:`Force Constants <force-constants>`

Reordering frequencies

The stored frequencies can be reordered by comparing eigenvectors using :py:meth:`QpointPhononModes.reorder_frequencies <euphonic.qpoint_phonon_modes.QpointPhononModes.reorder_frequencies>`. This means that the same mode will have the same index across different q-points, so will be plotted as the same colour in a dispersion plot, allowing modes to be followed across q-space (see :ref:`Plotting <plotting>`)

from euphonic import QpointPhononModes

phonons = QpointPhononModes.from_castep('quartz.phonon')
phonons.reorder_frequencies()

Plotting Dispersion

See :ref:`Plotting Dispersion <plotting-dispersion>`

Calculating The Coherent Neutron Structure Factor

The neutron structure factor can be calculated for each branch and q-point using the :py:meth:`QpointPhononModes.calculate_structure_factor <euphonic.qpoint_phonon_modes.QpointPhononModes.calculate_structure_factor>` method, which returns a :ref:`StructureFactor<structure-factor>` object. (See the docstring for algorithm details.)

Scattering lengths

The coherent scattering length is a physical property of the nucleus. To provide this data explicitly, the scattering_lengths argument can be set as a dictionary mapping each atom identity to a pint.Quantity (see :ref:`Units` for details).

Alternatively, this argument may be a string referring to a data file with the coherent_scattering_length property. (See :ref:`Reference Data <ref_data>` for details.) By default, :py:meth:`QpointPhononModes.calculate_structure_factor <euphonic.qpoint_phonon_modes.QpointPhononModes.calculate_structure_factor>` will use the "Sears1992" data set included in Euphonic. If you have a custom data file, this can be used instead.

Debye-Waller factor

Inclusion of the Debye-Waller factor is optional, and can be provided in the dw keyword argument, see Calculating The Debye-Waller Exponent.

Example

The following example shows a full calculation from the force constants to the structure factor with Debye-Waller:

import seekpath
import numpy as np
from euphonic import ureg, QpointPhononModes, ForceConstants
from euphonic.util import mp_grid

# Read the force constants
fc = ForceConstants.from_castep('quartz.castep_bin')

# Generate a recommended q-point path to calculate the structure factor on
# using seekpath
cell = crystal.to_spglib_cell()
qpts = seekpath.get_explicit_k_path(cell)["explicit_kpoints_rel"]
# Calculate frequencies/eigenvectors for the q-point path
phonons = fc.calculate_qpoint_phonon_modes(qpts, asr='reciprocal')

# For the Debye-Waller calculation, generate and calculate
# frequencies/eigenvectors on a grid (generate a Monkhorst-Pack grid of
# q-points using the mp-grid helper function)
q_grid = mp_grid([5,5,5])
phonons_grid = fc.calculate_qpoint_phonon_modes(q_grid, asr='reciprocal')
# Now calculate the Debye-Waller exponent
temperature = 5*ureg('K')
dw = phonons_grid.calculate_debye_waller(temperature)

# Calculate the structure factor for each q-point in phonons. A
# StructureFactor object is returned
fm = ureg('fm')
scattering_lengths = {'Si': 4.1491*fm, 'O': 5.803*fm}
sf = phonons.calculate_structure_factor(scattering_lengths, dw=dw)

Calculating The Debye-Waller Exponent

The Debye-Waller factor is an optional part of the structure factor calculation. The exponent part of the Debye-Waller factor is independent of Q and should be precalculated using :py:meth:`QpointPhononModes.calculate_debye_waller <euphonic.qpoint_phonon_modes.QpointPhononModes.calculate_debye_waller>` (see the docstring for algorithm details). This requires a QpointPhononModes object calculated on a grid of q-points and a temperature, and returns a :ref:`DebyeWaller<debye-waller>` object. The Debye-Waller exponent can be calculated by:

from euphonic import ureg, QpointPhononModes

phonons = QpointPhononModes.from_castep('quartz-grid.phonon')
temperature = 5*ureg('K')
dw = phonons.calculate_debye_waller(temperature)

Calculating Partial and Neutron-Weighted Density of States

Partial and neutron-weighted density of states can be calculated using :py:meth:`QpointPhononModes.calculate_pdos <euphonic.qpoint_phonon_modes.QpointPhononModes.calculate_pdos>`. Like DOS, this requires an array of energy bin edges in energy units. This returns a :ref:`Spectrum1DCollection<spectrum1dcollection>` object, containing the atom-resolved partial density of states. If weighting is supplied, or the cross_sections are specified (this can be done in the same way as the :ref:`scattering lengths <scattering_lengths>`) the neutron-weighted partial density of states is returned. This is also resolved per-atom, and units are area/energy per atom of sample.

The Spectrum1DCollection.metadata attribute labels each PDOS spectrum by species and index, and :ref:`Spectrum1DCollection<spectrum1dcollection>` methods can be used to obtain per-species or total PDOS. For example, to produce both total and species-resolved coherent neutron-weighted PDOS:

from euphonic import ureg, QpointPhononModes

phonons = QpointPhononModes.from_castep('quartz-grid.phonon')

ebins = np.arange(0, 165, 0.1)*ureg('meV')
pdos = phonons.calculate_pdos(ebins, weighting='coherent')  # atom resolved pdos

species_pdos = pdos.group_by('species')  # species resolved pdos
total_dos = pdos.sum()  # total dos

PDOS can also be adaptively broadened :ref:`in the same way as DOS <adaptive_broadening>`.

Calculating Density of States

See :ref:`Calculating DOS <dos>`

Docstring

.. autoclass:: euphonic.qpoint_phonon_modes.QpointPhononModes
   :members:
   :inherited-members:
   :exclude-members: frequencies