scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Update document

This commit is contained in:
Atsushi Togo 2016-12-15 18:39:34 +09:00
parent e107b69fa4
commit 52f4c876eb
1 changed files with 177 additions and 44 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

221
doc/command-options.rst
View File

@ -1,12 +1,62 @@
.. _command_options:
Command options
===============
Command options (setting tags)
===============================
Command-user-interface of phono3py is operated with a variety of
command options. Here those command options are explained. Together
with the command options, a setting file can be used as the first
argument of the phono3py command, where setting tags that correspond
one-by-one to the command options are shown in this section. The
setting tag names are case insensitive. A trick to find the setting
tag names is to watch ``phono3py.yaml`` or ``phono3py_disp.yaml``
files that are created after running phono3py.
Phono3py can run without any configuration file, but if you want to
run phono3py by a configuration file, for example, it is like::
DIM = 2 2 2
DIM_FC2 = 4 4 4
PRIMITIVE_AXIS = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
MESH_NUMBERS = 11 11 11
BTERTA = .TRUE.
NAC = .TRUE.
READ_FC2 = .TRUE.
READ_FC3 = .TRUE.
CELL_FILENAME = POSCAR-unitcell
and it is run by
::
% phono3py setting.conf (command options can be mixed.)
.. contents::
:depth: 2
:local:
Calculator interface
---------------------
``-c``: Unit cell filename
~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``CELL_FILENAME``)
::
% phono3py -c POSCAR-unitcell ... (many options)
``--pwscf``: PWSCF (Quantum espresso) interface
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
The default calculator interface is VASP code like input files. But as
an option, PWSCF interface is used with this option.
::
% phono3py --pwscf -c Si.in ...
Force constants
----------------
@ -15,6 +65,8 @@ Force constants
``-d``: Create displacements
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``CREATE_DISPLACEMENTS``)
Supercell with displacements are created. Using with ``--amplitude``
option, atomic displacement distances are controlled. With this
option, files for supercells with displacements and ``disp_fc3.yaml``
@ -23,12 +75,16 @@ file are created.
``--amplitude``: Amplitude of displacements
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``DISPLACEMENT_DISTANCE``)
Displacement distance. The default value depends on calculator. See
:ref:`default_displacement_distance_for_calculator`.
``--dim``: Supercell dimension
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``DIM``)
Supercell size is specified. See the
detail at http://atztogo.github.io/phonopy/setting-tags.html#dim .
@ -37,6 +93,8 @@ detail at http://atztogo.github.io/phonopy/setting-tags.html#dim .
``--dim_fc2``: Supercell dimension for 2nd order force constants
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``DIM_FC2``)
A larger and different supercell size for 2nd order force constants
than that for 3rd order force constants can be specified with this
option. Often interaction between a pair of atoms has longer range in
@ -79,6 +137,8 @@ usual phono3py run without ``--dim_fc2`` option.
``--pa``, ``--primitive_axis``: Transformation matrix to primitive cell
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``PRIMITIVE_AXIS``)
Transformation matrix from a non-primitive cell to the primitive
cell. See phonopy ``PRIMITIVE_AXIS`` tag (``--pa`` option) at
http://atztogo.github.io/phonopy/setting-tags.html#primitive-axis
@ -86,16 +146,24 @@ http://atztogo.github.io/phonopy/setting-tags.html#primitive-axis
``--fc2``: Read 2nd order force constants
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``READ_FC2``, ``.TRUE.`` or ``.FALSE.``)
Read 2nd order force constants from ``fc2.hdf5``.
``--fc3``: Read 3nd order force constants
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``READ_FC3``, ``.TRUE.`` or ``.FALSE.``)
Read 3rd order force constants from ``fc3.hdf5``.
``--sym_fc2``, ``--sym_fc3r``, ``--tsym``: Symmetries force constants
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tags: ``SYMMETRIZE_FC2``, ``.TRUE.`` or ``.FALSE.``)
(Setting tags: ``SYMMETRIZE_FC3``, ``.TRUE.`` or ``.FALSE.``)
(Setting tags: ``TRANSLATION``, ``.TRUE.`` or ``.FALSE.``)
These are used to symmetrize second- and third-order force
constants. ``--sym_fc2`` and ``--sym_fc3r`` symmetrize those in real
space by the index exchange, respectively, and ``--tsym`` symmetrizes
@ -110,7 +178,7 @@ symmetrized force constants in real space are written into those hdf5
files.
``--cf3``: Create ``FORCES_FC3``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
This is used to create ``FORCES_FC3``. ``disp_fc3.yaml`` has to be
located at the current directory.
@ -135,27 +203,35 @@ optional. ``FORCES_FC2`` is necessary to run with ``--dim_fc2``.
``--cutoff_fc3`` or ``--cutoff_fc3_distance``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
This option is used to set elements of third-order force constants
zero when any pair-distance among triplet of atoms is larger than the
cut-off distance. This option may be useful to check interaction range
of third-order force constants.
(Setting tag: ``CUTOFF_FC3_DISTANCE``)
This option is **not** used to reduce number of supercells with
displacements, but this option is used to set zero in elements of
given third-order force constants. The zero elements are selected by
the condition that any pair-distance of atoms in each atom triplet is
larger than the specified cut-off distance.
If one wants to reduce number of supercells, the first choice is to
reduce the supercell size and the second choice is using
``--cutoff_pair`` option.
``--cutoff_pair`` or ``--cutoff_pair_distance``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``CUTOFF_PAIR_DISTANCE``)
This option is only used together with ``-d`` option. Using this
option, number of supercells with displacements is reduced and a
special ``disp_fc3.yaml`` is created.
Cut-off pair distance is used to cut-off configurations of pairs of
displacements. ``POSCAR-xxxxx`` are not created if distance between
pair of atoms to be displaced is larger than the cut-off pair
distance. The indexing of ``POSCAR-xxxxx`` files is same as the usual
case, i.e., without this option. But using this option, a lot of
displacements. ``POSCAR-xxxxx`` are not created if distance between a
pair of atoms to be displaced is larger than the specified cut-off
pair distance. The indexing of ``POSCAR-xxxxx`` files is same as the
usual case, i.e., without this option. But using this option, a lot of
indices are missing, which are not necessary to be put for creating
``FORCES_THIRD``. Only ``vasprun.xml``'s calculated for these
reduced number of ``POSCAR-xxxxx`` have to be given at ``phono3py --cf3
...``.
``FORCES_THIRD``. Only ``vasprun.xml``'s calculated for these reduced
number of ``POSCAR-xxxxx`` have to be given at ``phono3py --cf3 ...``.
::
@ -176,6 +252,8 @@ Reciprocal space sampling mesh and grid points
``--mesh``: Sampling mesh
~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``MESH_NUMBERS``)
Phonon triples are chosen on the grid points on the sampling mesh
specified by this option. This mesh is made along reciprocal
axes and is always Gamma-centered.
@ -189,8 +267,10 @@ axes and is always Gamma-centered.
calculation of phonon lifetimes when it is specified, e.g.,
``--mesh="11 11 11" --md="2 2 2"``.
``--gp``: Specific grid point by indices
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
``--gp``: Grid points by their ID
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``GRID_POINTS``)
Grid points where imaginary part of self energy is calculated. Indices
of grid points are specified by space separated numbers. The mapping
@ -200,8 +280,10 @@ table between grid points to its indices is obtained by running with
``--ga`` option can be used instead of ``--gp`` option. See ``--gp``
section.
``--ga``: Specific grid point by address with three integer values
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
``--ga``: Grid points by address with three integer values
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``GRID_ADDRESSES``)
This option is used to specify grid points like ``--gp`` option but in
the different way. For example with ``--mesh="16 16 16"``, a q-point
@ -238,6 +320,8 @@ Brillouin zone integration
``--thm``: Tetrahedron method (default choice)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``TETRAHEDRON``, ``.TRUE.`` or ``.FALSE.``)
Tetrahedron method is used for calculation of imaginary part of self
energy. This is the default option. Therefore it is not necessary to
specify this unless both results by tetrahedron method and
@ -246,6 +330,8 @@ smearing method in one time execution are expected.
``--sigma``: Smearing method
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``SIGMA``)
:math:`\sigma` value of Gaussian function for smearing when
calculating imaginary part of self energy. See the detail at
:ref:`brillouinzone_sum`.
@ -260,6 +346,8 @@ Physical properties
``--br``: Thermal conductivity with relaxation time approximation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``BTERTA``, ``.TRUE.`` or ``.FALSE.``)
Run calculation of lattice thermal conductivity tensor with the single
mode relaxation time approximation (RTA) and linearized phonon
Boltzmann equation. Without specifying ``--gp`` (or ``--ga``) option,
@ -272,11 +360,13 @@ With ``--gp`` (or ``--ga``) option,
phonon lifetimes on the specified grid points are calculated. To save
the results, ``--write_gamma`` option has to be specified and the
physical properties belonging to the grid
points are written into ``kappa-mxxx-gx.hdf5``.
points are written into ``kappa-mxxx-gx(-sx).hdf5``.
``--isotope``: Phonon-isotope scattering
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``ISOTOPE``, ``.TRUE.`` or ``.FALSE.``)
Phonon-isotope scattering is calculated.. Mass variance parameters are
read from database of the natural abundance data for elements, which
refers Laeter *et al.*, Pure Appl. Chem., **75**, 683
@ -289,6 +379,8 @@ refers Laeter *et al.*, Pure Appl. Chem., **75**, 683
``--mass_variances`` or ``--mv``: Parameter for phonon-isotope scattering
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``MASS_VARIANCES``)
This option is used to include isotope effect by reading specified
mass variance parameters. For example of GaN, this may be set like
``--mv="1.97e-4 1.97e-4 0 0"``. The number of elements has to
@ -311,6 +403,8 @@ ph-ph scattering.
``--boundary_mfp``, ``--bmfp``: Very simple phonon-boundary scattering model
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``BOUNDARY_MFP``)
A most simple boundary scattering treatment is
implemented. :math:`v_g/L` is just used as the scattering rate, where
:math:`v_g` is the group velocity and :math:`L` is the boundary mean
@ -323,6 +417,9 @@ contribution to the thermal conducitivity is considered negligible.
``--tmax``, ``--tmin``, ``--tstep``, ``--ts``: Temperatures
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``TMAX``, ``TMIN``, ``TSTEP``, ``TEMPERATURES``)
Temperatures at equal interval are specified by ``--tmax``,
``--tmin``, ``--tstep``. See phonopy ``TMAX``, ``TMIN``, ``TSTEP``
tags (``--tmax``, ``--tmin``, ``--tstep`` options) at
@ -344,6 +441,8 @@ Specific temperatures are given by ``--ts``.
``--nac``: Non-analytical term correction
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``NAC``, ``.TRUE.`` or ``.FALSE.``)
Non-analytical term correction for harmonic phonons. Like as phonopy,
``BORN`` file has to be put on the same directory. Always the default
value of unit conversion factor is used even if it is written in the
@ -352,6 +451,8 @@ first line of ``BORN`` file.
``--q_direction``: Direction for non-analytical term correction at :math:`\mathbf{q}\rightarrow \mathbf{0}`
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``Q_DIRECTION``)
This is used with ``--nac`` to specify the direction to polarize in
reciprocal space. See the detail at
http://atztogo.github.io/phonopy/setting-tags.html#q-direction .
@ -361,16 +462,20 @@ http://atztogo.github.io/phonopy/setting-tags.html#q-direction .
``--write_gamma``
~~~~~~~~~~~~~~~~~
(Setting tag: ``WRITE_GAMMA``, ``.TRUE.`` or ``.FALSE.``)
Imaginary parts of self energy at harmonic phonon frequencies
:math:`\Gamma_\lambda(\omega_\lambda) = 1/2\tau_\lambda` are written
into file in hdf5 format. The result is written into
``kappa-mxxx-dx-gx.hdf5`` or ``kappa-mxxx-dx-gx-bx.hdf5`` with
``kappa-mxxx-dx-gx(-sx).hdf5`` or ``kappa-mxxx-dx-gx-bx(-sx).hdf5`` with
``--bi`` option. With ``--sigma`` option, ``-sx`` is inserted in front
of ``.hdf5``.
``--read_gamma``
~~~~~~~~~~~~~~~~
(Setting tag: ``READ_GAMMA``, ``.TRUE.`` or ``.FALSE.``)
Imaginary parts of self energy at harmonic phonon frequencies
:math:`\Gamma_\lambda(\omega_\lambda) = 1/2\tau_\lambda`
are read from ``kappa`` file in hdf5 format. Initially the usual
@ -382,26 +487,27 @@ found, it tries to read ``kappa`` file for each grid point,
.. _write_detailed_gamma_option:
``--write_detailed_gamma``
``--write_gamma_detail``
~~~~~~~~~~~~~~~~~~~~~~~~~~
Q-point triplet contributions to imaginary part of self energy are
written into ``gamma_detail-mxxx-gx-sx.hdf5`` file. This option is
only valid in calculation of imaginary part of self energy (``--ise``)
or linewidth (``--lw``) with ``--gp`` or ``--ga`` options.
(Setting tag: ``WRITE_GAMMA_DETAIL``, ``.TRUE.`` or ``.FALSE.``)
Each q-point triplet contribution to imaginary part of self energy is
written into ``gamma_detail-mxxx-gx(-sx).hdf5`` file. Be careful that
this is large data.
In the output file in hdf5, following keys are used to extract the
detailed information.
============================= ===========================================================================================================================
gamma_detail for ``--ise`` (temperature, sampling frequency point, band1, band2, band3, symmetry reduced set of triplets at a grid point) in THz
gamma_detail for ``--lw`` (temperature, band1, band2, band3, symmetry reduced set of triplets at a grid point) in THz
mesh Numbers of sampling mesh along reciprocal axes.
frequency_point for ``--ise`` Sampling frequency points in THz, i.e., :math:`\omega` in :math:`\Gamma_\lambda(\omega)`
temperature Temperatures in K
triplet (symmetry reduced set of triplets at a grid point, 3), Triplets are given by the grid point indices (see below).
weight Weight of each triplet to imaginary part of self energy
============================= ===========================================================================================================================
====================================== =====================================================================================================================
gamma_detail for ``--ise`` (temperature, sampling frequency point, symmetry reduced set of triplets at a grid point, band1, band2, band3) in THz
gamma_detail for ``--lw`` and ``--br`` (temperature, symmetry reduced set of triplets at a grid point, band1, band2, band3) in THz
mesh Numbers of sampling mesh along reciprocal axes.
frequency_point for ``--ise`` Sampling frequency points in THz, i.e., :math:`\omega` in :math:`\Gamma_\lambda(\omega)`
temperature (temperature,), Temperatures in K
triplet (symmetry reduced set of triplets at a grid point, 3), Triplets are given by the grid point indices (see below).
weight (symmetry reduced set of triplets at a grid point,), Weight of each triplet to imaginary part of self energy
====================================== =====================================================================================================================
Q-points corresponding to grid point indices are calculated from
grid addresses and sampling mesh numbers given in
@ -413,7 +519,7 @@ python script to obtain q-point triplets is shown below.
import h5py
import numpy as np
f = h5py.File("gamma_detail-mxxx-gx-sx.hdf5")
f = h5py.File("gamma_detail-mxxx-gx.hdf5")
g = h5py.File("grid_address-mxxx.hdf5")
grid_address = f['grid_address'][:]
triplets = g['triplet'][:]
@ -426,11 +532,19 @@ following script::
import h5py
import numpy as np
f = h5py.File("gamma_detail-mxxx-gx-sx.hdf5")
temp = 1 # index of temperature
gamma_detail = f['gamma_detail'][:].sum(axis=-2).sum(axis=-2)
f = h5py.File("gamma_detail-mxxx-gx.hdf5")
temp = 30 # index of temperature
gamma_tp = f['gamma_detail'][:].sum(axis=-1).sum(axis=-1)
weight = f['weight'][:]
print np.dot(gamma_detail[temp], weight).sum(axis=-1) / gamma_detail.shape[-2]
gamma = np.dot(weight, gamma_tp[temp])
For example, for ``--lw`` or ``--br``, this ``gamma`` gives
:math:`\Gamma_\lambda(\omega_\lambda)` of the band indices at the grid
point indicated by :math:`\lambda` at the temperature of index 30. If
any bands are degenerated, those ``gamma`` in ``kappa--mxxx-gx(-sx).hdf5``
or ``gamma--mxxx-gx(-sx).hdf5`` type file are averaged, but the ``gamma``
obtained here in this way are not symmetrized. Apart from this
symmetrization, the values must be equivalent between them.
..
``--write_amplitude``
@ -444,9 +558,12 @@ following script::
``--ise``: Imaginary part of self energy
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``IMAG_SELF_ENERGY``, ``.TRUE.`` or ``.FALSE.``)
Imaginary part of self energy :math:`\Gamma_\lambda(\omega)` is
calculated with respect to :math:`\omega`. The output is written to
``gammas-mxxxx-gx-sx-tx-bx.dat`` in THz (without :math:`2\pi`).
``gammas-mxxxx-gx(-sx)-tx-bx.dat`` in THz (without :math:`2\pi`).
::
@ -458,9 +575,11 @@ calculated with respect to :math:`\omega`. The output is written to
``--lw``: Line width
~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``LINEWIDTH``, ``.TRUE.`` or ``.FALSE.``)
Linewidth :math:`2\Gamma_\lambda(\omega_\lambda)` is calculated with
respect to temperature. The output is written to
``linewidth-mxxxx-gx-sx-bx.dat`` in THz (without :math:`2\pi`).
``linewidth-mxxxx-gx(-sx)-bx.dat`` in THz (without :math:`2\pi`).
::
@ -473,8 +592,10 @@ respect to temperature. The output is written to
``--jdos``: Joint density of states
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``JOINT_DOS``, ``.TRUE.`` or ``.FALSE.``)
Two classes of joint density of states (JDOS) are calculated. The
result is written into ``jdos-mxxxxxx-gx.dat`` in THz (without
result is written into ``jdos-mxxxxxx-gx(-sx).dat`` in THz (without
:math:`2\pi`). The first column is the frequency, and the second and
third columns are the values given as follows, respectively,
@ -494,7 +615,7 @@ third columns are the values given as follows, respectively,
--nac --jdos --ga="0 0 0 8 8 8"
When temperatures are specified, two classes of weighted JDOS are
calculated. The result is written into ``jdos-mxxxxxx-gx-txxx.dat``,
calculated. The result is written into ``jdos-mxxxxxx-gx(-sx)-txxx.dat``,
where ``txxx`` shows the temperature. The first column is the
frequency, and the second and third columns are the values given as
follows, respectively,
@ -519,6 +640,8 @@ follows, respectively,
``--num_freq_points``, ``--freq_pitch``: Sampling frequency for distribution functions
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``NUM_FREQUENCY_POINTS``)
For spectrum like calculations of imaginary part of self energy and
JDOS, number of sampling frequency points is controlled by
``--num_freq_points`` or ``--freq_pitch``.
@ -526,8 +649,10 @@ JDOS, number of sampling frequency points is controlled by
``--bi``: Specific band index
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``BAND_INDICES``)
Specify band indices. The output file name will be, e.g.,
``gammas-mxxxxxx-gxx-bx.dat`` where ``bxbx...`` shows the band indices
``gammas-mxxxxxx-gxx(-sx)-bx.dat`` where ``bxbx...`` shows the band indices
used to be averaged. The calculated values at indices separated by
space are averaged, and those separated by comma are separately
calculated.
@ -542,6 +667,8 @@ calculated.
``--full_pp``: Calculate all elements of phonon-phonon interaction strength
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``FULL_PP``, ``.TRUE.`` or ``.FALSE.``)
After version 1.10.5, for RTA thermal conductivity calculation with
using the linear tetrahedron method, only necessary part of
phonon-phonon interaction strengh among phonons,
@ -568,6 +695,8 @@ interaction strength (:math:`P_{\mathbf{q}j}`) is also given.
``--ave_pp``: Use averaged phonon-phonon interaction strength
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``USE_AVE_PP``, ``.TRUE.`` or ``.FALSE.``)
Averaged phonon-phonon interaction strength (:math:`P_{\mathbf{q}j}`)
is used to calculate imaginary part of self energy in thermal
conductivity calculation. This option works
@ -595,6 +724,8 @@ Then
``--const_ave_pp``: Use constant phonon-phonon interaction strength
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``CONSTANT_AVERAGED_PP_INTERACTION``, ``.TRUE.`` or ``.FALSE.``)
Averaged phonon-phonon interaction (:math:`P_{\mathbf{q}j}`) is
replaced by this constant value in thermal conductivity
calculation. This option works only when ``--br`` options are
@ -609,6 +740,8 @@ input. The physical unit of the value is :math:`\text{eV}^2`.
``--gruneisen``: Mode-Gruneisen parameter from 3rd order force constants
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``GRUNEISEN``, ``.TRUE.`` or ``.FALSE.``)
Mode-Gruneisen-parameters are calculated from fc3.
Mesh sampling mode::