mirror of https://github.com/phonopy/phono3py.git
Update documentation of command options
This commit is contained in:
Atsushi Togo
parent
8f7d94bc16
commit
b47e745789
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@ -3,20 +3,27 @@
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Command options / Setting tags
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=================================
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From phonopy v1.12.3, the command option names with underscores ``_``
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are replaced by those with dashes ``-``. Those tag names are unchanged.
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Phono3py is operated with command options or with a configuration file
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that contains setting tags. In this page, the command options are
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explained. Most of command options have their respective setting
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tags. So the configuration file can be equivalently used as explained at
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:ref:`command_options_setting_tags`.
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Command-user-interface of phono3py is operated with a variety of
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command options. Here those command options are explained.
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.. contents::
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:depth: 2
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:local:
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**At the current release v1.14.3, reading configuration file doesn't
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work. If this is needed, please try the develop branch of phono3py on
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github. This will be fixed in the next release.** A configuration
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file with setting tags like phonopy can be used instead of and
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together with the command options. The setting tags are mostly
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equivalent to the most command options, but when both are set
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simultaneously, the command options are preferred. An example of
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configuration (e.g., saved in a file ``setting.conf``) is as follow::
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.. _command_options_setting_tags:
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Note on configuration file and setting tags
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-------------------------------------------
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A configuration file with setting tags like phonopy can be used
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instead of and together with the command options. The setting tags are
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mostly equivalent to the respective most command options, but when
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both are set simultaneously, the command options are preferred. An
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example of configuration (e.g., saved in a file ``setting.conf``) is
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as follow::
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DIM = 2 2 2
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DIM_FC2 = 4 4 4
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@ -34,83 +41,55 @@ where the setting tag names are case insensitive. This is run by
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% phono3py setting.conf [comannd options]
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.. contents::
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:depth: 2
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:local:
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or
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::
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% phono3py [comannd options] -- setting.conf
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Calculator interface
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---------------------
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``-c``: Unit cell filename
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~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``CELL_FILENAME``)
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``-c`` (``CELL_FILENAME``): Unit cell filename
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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::
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% phono3py -c POSCAR-unitcell ... (many options)
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``--pwscf``: PWSCF (Quantum espresso) interface
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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``--qe`` (``CALCULATOR = QE``): Quantum espresso interface
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Using this option, PWSCF interface is invoked.
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See the detail at :ref:`pwscf_interface`.
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``--crystal``: CRYSTAL interface
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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``--crystal`` (``CALCULATOR = CRYSTAL``): CRYSTAL interface
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Using this option, CRYSTAL interface is invoked.
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See the detail at :ref:`crystal_interface`.
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``--turbomole``: TURBOMOLE interface
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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``--turbomole`` (``CALCULATOR = TURBOMOLE``): TURBOMOLE interface
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Using this option, TURBOMOLE interface is invoked.
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See the details at :ref:`turbomole_interface`.
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Force constants
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----------------
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Supercell and primitive cell
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----------------------------
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.. _create_displacements_option:
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.. _dim_option:
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``-d``: Create displacements
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``CREATE_DISPLACEMENTS``)
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Supercell with displacements are created. Using with ``--amplitude``
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option, atomic displacement distances are controlled. With this
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option, files for supercells with displacements and ``disp_fc3.yaml``
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file are created.
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.. _amplitude_option:
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``--amplitude``: Amplitude of displacements
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``DISPLACEMENT_DISTANCE``)
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Atomic displacement distance is specified using this option. This
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value may be increased for the weak interaction systems and descreased
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when the force calculator is numerically very accurate.
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The default value depends on calculator. See
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:ref:`default_displacement_distance_for_calculator`.
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``--dim``: Supercell dimension
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``DIM``)
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``--dim`` (``DIM``): Supercell dimension
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Supercell size is specified. See the
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detail at http://atztogo.github.io/phonopy/setting-tags.html#dim .
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.. _dim_fc2_option:
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``--dim-fc2``: Supercell dimension for 2nd order force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``DIM_FC2``)
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``--dim-fc2`` (``DIM_FC2``): Supercell dimension for 2nd order force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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A larger and different supercell size for 2nd order force constants
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than that for 3rd order force constants can be specified with this
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@ -151,80 +130,42 @@ usual phono3py run without ``--dim-fc2`` option.
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.. _pa_option:
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``--pa``, ``--primitive-axes``: Transformation matrix to primitive cell
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``PRIMITIVE_AXES``)
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``--pa``, ``--primitive-axes`` (``PRIMITIVE_AXES``): Transformation matrix to primitive cell
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Transformation matrix from a non-primitive cell to the primitive
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cell. See phonopy ``PRIMITIVE_AXES`` tag (``--pa`` option) at
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http://atztogo.github.io/phonopy/setting-tags.html#primitive-axis
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``--fc2``: Read 2nd order force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Displacement creation
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---------------------
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(Setting tag: ``READ_FC2``, ``.TRUE.`` or ``.FALSE.``)
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.. _create_displacements_option:
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Read 2nd order force constants from ``fc2.hdf5``.
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``-d`` (``CREATE_DISPLACEMENTS = .TRUE.``): Create displacements
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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``--fc3``: Read 3nd order force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Supercell with displacements are created. Using with ``--amplitude``
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option, atomic displacement distances are controlled. With this
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option, files for supercells with displacements and ``disp_fc3.yaml``
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file are created.
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(Setting tag: ``READ_FC3``, ``.TRUE.`` or ``.FALSE.``)
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.. _amplitude_option:
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Read 3rd order force constants from ``fc3.hdf5``.
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``--amplitude`` (``DISPLACEMENT_DISTANCE``): Amplitude of displacements
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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.. _compact_fc_option:
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Atomic displacement distance is specified using this option. This
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value may be increased for the weak interaction systems and descreased
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when the force calculator is numerically very accurate.
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``--cfc`` or ``--compact-fc``: Compact force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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The default value depends on calculator. See
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:ref:`default_displacement_distance_for_calculator`.
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(Setting tag: ``COMPACT_FC``, ``.TRUE.`` or ``.FALSE.``)
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Utilities
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---------
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When creating force constants from ``FORCES_FC3`` and/or
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``FORCES_FC2``, force constants that use smaller data size are
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created. The shape of the data array is ``(num_patom, num_satom)`` for
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fc2 and ``(num_patom, num_satom, num_satom)`` for fc3, where
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``num_patom`` and ``num_satom`` are the numbers of atoms in primtive
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cell and supercell. In the full size force constants case,
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``num_patom`` is replaced by ``num_satom``. Therefore if the supercell
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dimension is large, this reduction of data size becomes large. If the
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input crystal structure has centring :ref:`--pa <pa_option>` is
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necessary to have smallest data size. In this case, ``--pa`` option
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has to be specified on reading. Otherwise phono3py can recognize if
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``fc2.hdf5`` and ``fc3.hdf5`` are compact or full automatically. When
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using with ``--sym-fc``, the calculated results will become slightly
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different due to imperfect symmetrization scheme that phono3py
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employs.
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::
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% phono3py --dim="2 2 2" --cfc --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell
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.. _symmetrization_option:
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``--sym-fc2``, ``--sym-fc3r``, ``--sym-fc``: Symmetries force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tags: ``SYMMETRIZE_FC2``, ``.TRUE.`` or ``.FALSE.``)
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(Setting tags: ``SYMMETRIZE_FC3``, ``.TRUE.`` or ``.FALSE.``)
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(Setting tags: ``FC_SYMMETRY``, ``.TRUE.`` or ``.FALSE.``)
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These are used to symmetrize second- and third-order force
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constants. With ``--sym-fc2`` and ``--sym-fc3r``,
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the index exchange of real space force constantsand translational
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invariance symmetry are applied, respectively. ``--sym-fc`` is an
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alias to set both of ``--sym-fc2`` and ``--sym-fc3r``.
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..
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``--sym-fc3q`` symmetrizes third-order force constants in normal
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coordinates by the index exchange.
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When those force constants are not read from the hdf5 files,
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symmetrized force constants in real space are written into those hdf5
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files.
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.. _cf3_option:
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These options have no respective configuration file tags.
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``--cf3``: Create ``FORCES_FC3``
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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@ -323,108 +264,6 @@ instead of ``FORCES_FC3`` and ``disp_fc3.yaml``.
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% phono3py --cfs --dim-fc2="x x x"
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``--cutoff-fc3`` or ``--cutoff-fc3-distance``
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``CUTOFF_FC3_DISTANCE``)
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This option is **not** used to reduce number of supercells with
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displacements, but this option is used to set zero in elements of
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given third-order force constants. The zero elements are selected by
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the condition that any pair-distance of atoms in each atom triplet is
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larger than the specified cut-off distance.
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If one wants to reduce number of supercells, the first choice is to
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reduce the supercell size and the second choice is using
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``--cutoff-pair`` option.
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.. _cutoff_pair_option:
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``--cutoff-pair`` or ``--cutoff-pair-distance``
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``CUTOFF_PAIR_DISTANCE``)
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This option is only used together with ``-d`` option.
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A cutoff pair-distance in a supercell is used to reduce the number of
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necessary supercells with displacements to obtain third order force
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constants. As the drawback, a certain number of
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third-order-force-constants elements are abandoned or computed with
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less numerical accuracy. More details are found in the following link:
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.. toctree::
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:maxdepth: 1
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cutoff-pair
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Reciprocal space sampling mesh and grid points, and band indices
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-----------------------------------------------------------------
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``--mesh``: Sampling mesh
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~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``MESH`` or ``MESH_NUMBERS``)
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Phonon triples are chosen on the grid points on the sampling mesh
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specified by this option. This mesh is made along reciprocal
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axes and is always Gamma-centered.
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..
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``--md``
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~~~~~~~~~
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Divisors of mesh numbers. Another sampling mesh is used to calculate
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phonon lifetimes. :math:`8\times 8\times 8` mesh is used for the
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calculation of phonon lifetimes when it is specified, e.g.,
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``--mesh="11 11 11" --md="2 2 2"``.
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.. _gp_option:
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``--gp``: Grid points by their ID
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``GRID_POINTS``)
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Grid points where imaginary part of self energy is calculated are
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specified. Indices of grid points are specified by space or comma
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(``,``) separated numbers. The mapping table between grid points to its
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indices is obtained by running with ``--loglevel=2`` option.
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::
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% phono3py --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell --mesh="19 19 19" --fc3 --fc2 --br --write-gamma --gp="0 1 2 3 4 5"
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where ``--gp="0 1 2 3 4 5"`` can be also written
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``--gp="0,1,2,3,4,5"``. There is a similar option as this option,
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:ref:`--ga option <ga_option>`.
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``--ga`` option may be also useful when a workload of thermal
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conductivity calculation is expected to be distributed into different
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computer nodes.
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.. toctree::
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:maxdepth: 1
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workload-distribution
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.. _ga_option:
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``--ga``: Grid points by address with three integer values
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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(Setting tag: ``GRID_ADDRESSES``)
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This option is used to specify grid points like ``--gp`` option but in
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the different way. For example with ``--mesh="16 16 16"``, a q-point
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of (0.5, 0.5, 0.5) is given by ``--ga="8 8 8"``. The values have to be
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integers. If you want to specify the point on a path, ``--ga="0 0 0 1
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1 1 2 2 2 3 3 3 ..."``, where each three values are recogninzed as a
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grid point. The grid points given by ``--ga`` option are translated to
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grid point indices as given by ``--gp`` option, and the values given
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by ``--ga`` option will not be shown in log files.
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.. _wgp_option:
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``--wgp``: Write grid point information
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@ -449,12 +288,159 @@ points for specified sampling mesh numbers are shown. This can be used
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to estimate how large a calculation is. Only those for specific grid
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points are shown by using with ``--gp`` or ``--ga`` option.
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Force constants
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----------------
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``--fc2`` (``READ_FC2 = .TRUE.``): Read 2nd order force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Read 2nd order force constants from ``fc2.hdf5``.
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``--fc3`` (``READ_FC3 = .TRUE.``): Read 3nd order force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Read 3rd order force constants from ``fc3.hdf5``.
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.. _compact_fc_option:
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``--cfc`` or ``--compact-fc`` (``COMPACT_FC = .TRUE.``): Compact force constants
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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|
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When creating force constants from ``FORCES_FC3`` and/or
|
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``FORCES_FC2``, force constants that use smaller data size are
|
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created. The shape of the data array is ``(num_patom, num_satom)`` for
|
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fc2 and ``(num_patom, num_satom, num_satom)`` for fc3, where
|
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``num_patom`` and ``num_satom`` are the numbers of atoms in primtive
|
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cell and supercell. In the full size force constants case,
|
||||
``num_patom`` is replaced by ``num_satom``. Therefore if the supercell
|
||||
dimension is large, this reduction of data size becomes large. If the
|
||||
input crystal structure has centring :ref:`--pa <pa_option>` is
|
||||
necessary to have smallest data size. In this case, ``--pa`` option
|
||||
has to be specified on reading. Otherwise phono3py can recognize if
|
||||
``fc2.hdf5`` and ``fc3.hdf5`` are compact or full automatically. When
|
||||
using with ``--sym-fc``, the calculated results will become slightly
|
||||
different due to imperfect symmetrization scheme that phono3py
|
||||
employs.
|
||||
|
||||
::
|
||||
|
||||
% phono3py --dim="2 2 2" --cfc --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell
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|
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.. _symmetrization_option:
|
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|
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``--sym-fc`` (``FC_SYMMETRY = .TRUE.``): Symmetries force constants
|
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
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|
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Second- and third-order force constants are symmetrized. The index
|
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exchange of real space force constantsand translational invariance
|
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symmetry are applied in a simple way. This symmetrization just removes
|
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drift force constants evenly from all elements and then applies
|
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averaging index-exchange equivalent elements. Therefore the different
|
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symmetries are not simultaneously enforced. For better symmetrization,
|
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it is recommended to use an external force constants calculator like ALM.
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|
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The symmetrizations for the second and third orders can be
|
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independently applied by ``--sym-fc2`` (``SYMMETRIZE_FC2 = .TRUE.``)
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and ``--sym-fc3r`` (``SYMMETRIZE_FC3 = .TRUE.``), , respectively.
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|
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..
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``--sym-fc3q`` symmetrizes third-order force constants in normal
|
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coordinates by the index exchange.
|
||||
|
||||
.. _cf3_option:
|
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|
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``--cutoff-fc3`` or ``--cutoff-fc3-distance`` (``CUTOFF_FC3_DISTANCE``)
|
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
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_option:
|
||||
|
||||
``--cutoff-pair`` or ``--cutoff-pair-distance`` (``CUTOFF_PAIR_DISTANCE``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
This option is only used together with ``-d`` option.
|
||||
|
||||
A cutoff pair-distance in a supercell is used to reduce the number of
|
||||
necessary supercells with displacements to obtain third order force
|
||||
constants. As the drawback, a certain number of
|
||||
third-order-force-constants elements are abandoned or computed with
|
||||
less numerical accuracy. More details are found in the following link:
|
||||
|
||||
.. toctree::
|
||||
:maxdepth: 1
|
||||
|
||||
cutoff-pair
|
||||
|
||||
Reciprocal space sampling mesh and grid points, and band indices
|
||||
-----------------------------------------------------------------
|
||||
|
||||
``--mesh`` (``MESH`` or ``MESH_NUMBERS``): Sampling mesh
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
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.
|
||||
Except for that this mesh is always Gamma-centered, the setting is in
|
||||
the same way as written here, https://atztogo.github.io/phonopy/setting-tags.html#mesh-mp-or-mesh-numbers.
|
||||
|
||||
..
|
||||
``--md``
|
||||
~~~~~~~~~
|
||||
|
||||
Divisors of mesh numbers. Another sampling mesh is used to calculate
|
||||
phonon lifetimes. :math:`8\times 8\times 8` mesh is used for the
|
||||
calculation of phonon lifetimes when it is specified, e.g.,
|
||||
``--mesh="11 11 11" --md="2 2 2"``.
|
||||
|
||||
.. _gp_option:
|
||||
|
||||
``--gp`` (``GRID_POINTS``): Grid points by their IDs
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Grid points are specified, e.g., for selecting the q-points where
|
||||
imaginary parts of self energees are calculated. For thermal
|
||||
conducitivity calculation, this option can be used to distribute its
|
||||
calculation over q-points (see :ref:`workload_distribution`).
|
||||
|
||||
Indices of grid points are specified by space or comma (``,``)
|
||||
separated numbers. The mapping table between grid points to its
|
||||
indices is obtained by running with ``--loglevel=2`` option.
|
||||
|
||||
::
|
||||
|
||||
% phono3py --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell --mesh="19 19 19" --fc3 --fc2 --br --write-gamma --gp="0 1 2 3 4 5"
|
||||
|
||||
where ``--gp="0 1 2 3 4 5"`` can be also written
|
||||
``--gp="0,1,2,3,4,5"``. ``--ga`` option below can be used similarly
|
||||
for the same purpose.
|
||||
|
||||
.. _ga_option:
|
||||
|
||||
``--ga`` (``GRID_ADDRESSES``): Grid points by address with three integer values
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
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
|
||||
of (0.5, 0.5, 0.5) is given by ``--ga="8 8 8"``. The values have to be
|
||||
integers. If you want to specify the point on a path, ``--ga="0 0 0 1
|
||||
1 1 2 2 2 3 3 3 ..."``, where each three values are recogninzed as a
|
||||
grid point. The grid points given by ``--ga`` option are translated to
|
||||
grid point indices as given by ``--gp`` option, and the values given
|
||||
by ``--ga`` option will not be shown in log files.
|
||||
|
||||
.. _bi_option:
|
||||
|
||||
``--bi``: Specific band index
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``BAND_INDICES``)
|
||||
``--bi`` (``BAND_INDICES``): Specific band index
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Specify band indices. The output file name will be, e.g.,
|
||||
``gammas-mxxx-gxx(-sx)-bx.dat`` where ``bxbx...`` shows the band
|
||||
|
|
@ -466,15 +452,17 @@ separately calculated.
|
|||
|
||||
% phono3py --fc3 --fc2 --dim="2 2 2" --mesh="16 16 16" -c POSCAR-unitcell --nac --gp="34" --bi="4 5, 6"
|
||||
|
||||
This option may be also useful to distribute the computational demand
|
||||
such like that the unit cell is large and the calculation of
|
||||
phonon-phonon interaction is heavy.
|
||||
|
||||
Brillouin zone integration
|
||||
---------------------------
|
||||
|
||||
.. _thm_option:
|
||||
|
||||
``--thm``: Tetrahedron method (default choice)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``TETRAHEDRON``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--thm`` (``TETRAHEDRON = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Tetrahedron method is used for calculation of imaginary part of self
|
||||
energy. This is the default option. Therefore it is not necessary to
|
||||
|
|
@ -483,10 +471,8 @@ smearing method in one time execution are expected.
|
|||
|
||||
.. _sigma_option:
|
||||
|
||||
``--sigma``: Smearing method
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``SIGMA``)
|
||||
``--sigma`` (``SIGMA``): Smearing method
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
:math:`\sigma` value of Gaussian function for smearing when
|
||||
calculating imaginary part of self energy. See the detail at
|
||||
|
|
@ -498,10 +484,8 @@ numerical values. This is used when we want to test several
|
|||
|
||||
.. _sigma_cutoff_option:
|
||||
|
||||
``--sigma-cutoff``: Cutoff parameter for smearing method
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``SIGMA_CUTOFF_WIDTH``)
|
||||
``--sigma-cutoff`` (``SIGMA_CUTOFF_WIDTH``): Cutoff parameter for smearing method
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
The tails of the Guassian functions that are used to replace delta
|
||||
functions in the equation shown at :ref:`--full-pp <full_pp_option>`
|
||||
|
|
@ -514,10 +498,8 @@ it.
|
|||
|
||||
.. _full_pp_option:
|
||||
|
||||
``--full-pp``: Calculate all elements of phonon-phonon interaction strength
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``FULL_PP``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--full-pp`` (``FULL_PP = .TRUE.``): Calculate all elements of phonon-phonon interaction strength
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
For thermal conductivity calculation using the linear tetrahedron
|
||||
method (from version 1.10.5) and smearing method with
|
||||
|
|
@ -547,10 +529,8 @@ strength (:math:`P_{\mathbf{q}j}`, see :ref:`--ave-pp
|
|||
Physical properties
|
||||
--------------------
|
||||
|
||||
``--br``: Thermal conductivity with relaxation time approximation
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``BTERTA``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--br`` (``BTERTA = .TRUE.``): Thermal conductivity with relaxation time approximation
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Run calculation of lattice thermal conductivity tensor with the single
|
||||
mode relaxation time approximation (RTA) and linearized phonon
|
||||
|
|
@ -566,10 +546,8 @@ the results, ``--write-gamma`` option has to be specified and the
|
|||
physical properties belonging to the grid
|
||||
points are written into ``kappa-mxxx-gx(-sx).hdf5``.
|
||||
|
||||
``--lbte``: Thermal conductivity with direct solution of LBTE
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``BTERTA``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--lbte`` (``BTERTA = .TRUE.``): Thermal conductivity with direct solution of LBTE
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Run calculation of lattice thermal conductivity tensor with a direct
|
||||
solution of linearized phonon Boltzmann equation. The basis usage of
|
||||
|
|
@ -577,10 +555,8 @@ this option is equivalent to that of ``--br``. More detail is
|
|||
documented at :ref:`direct_solution`.
|
||||
|
||||
|
||||
``--isotope``: Phonon-isotope scattering
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``ISOTOPE``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--isotope`` (``ISOTOPE =.TRUE.``): Phonon-isotope scattering
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Phonon-isotope scattering is calculated based on the formula by
|
||||
Shin-ichiro Tamura, Phys. Rev. B, **27**, 858 (1983). Mass variance
|
||||
|
|
@ -592,10 +568,8 @@ elements, which refers Laeter *et al.*, Pure Appl. Chem., **75**, 683
|
|||
|
||||
% phono3py --dim="3 3 2" -v --mesh="32 32 20" -c POSCAR-unitcell --br --isotope
|
||||
|
||||
``--mass-variances`` or ``--mv``: Parameter for phonon-isotope scattering
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``MASS_VARIANCES``)
|
||||
``--mass-variances`` or ``--mv`` (``MASS_VARIANCES``): Parameter for phonon-isotope scattering
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
This option is used to include isotope effect by reading specified
|
||||
mass variance parameters. For example of GaN, this may be set like
|
||||
|
|
@ -615,10 +589,8 @@ In the result hdf5 file, currently isotope scattering strength is not
|
|||
written out, i.e., ``gamma`` is still imaginary part of self energy of
|
||||
ph-ph scattering.
|
||||
|
||||
``--boundary-mfp``, ``--bmfp``: Very simple phonon-boundary scattering model
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``BOUNDARY_MFP``)
|
||||
``--boundary-mfp``, ``--bmfp`` (``BOUNDARY_MFP``): Very simple phonon-boundary scattering model
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
A most simple boundary scattering treatment is
|
||||
implemented. :math:`v_g/L` is just used as the scattering rate, where
|
||||
|
|
@ -627,11 +599,8 @@ free path. The value is given in micrometre. The default value, 1
|
|||
metre, is just used to avoid divergence of phonon lifetime and the
|
||||
contribution to the thermal conducitivity is considered negligible.
|
||||
|
||||
``--tmax``, ``--tmin``, ``--tstep``: Temperature range
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``TMAX``, ``TMIN``, ``TSTEP``)
|
||||
|
||||
``--tmax``, ``--tmin``, ``--tstep`` (``TMAX``, ``TMIN``, ``TSTEP``): Temperature range
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Temperatures at equal interval are specified by ``--tmax``,
|
||||
``--tmin``, ``--tstep``. See phonopy's document for the same tags at
|
||||
|
|
@ -645,10 +614,8 @@ http://atztogo.github.io/phonopy/setting-tags.html#tprop-tmin-tmax-tstep
|
|||
|
||||
.. _ts_option:
|
||||
|
||||
``--ts``: Temperatures
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``TEMPERATURES``)
|
||||
``--ts`` (``TEMPERATURES``): Temperatures
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Specific temperatures are specified by ``--ts``.
|
||||
|
||||
|
|
@ -658,20 +625,16 @@ Specific temperatures are specified by ``--ts``.
|
|||
|
||||
.. _nac_option:
|
||||
|
||||
``--nac``: Non-analytical term correction
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``NAC``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--nac`` (``NAC = .TRUE.``): Non-analytical term correction
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
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
|
||||
first line of ``BORN`` file.
|
||||
|
||||
``--q-direction``: Direction for non-analytical term correction at :math:`\mathbf{q}\rightarrow \mathbf{0}`
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``Q_DIRECTION``)
|
||||
``--q-direction`` (``Q_DIRECTION``): Direction for non-analytical term correction at :math:`\mathbf{q}\rightarrow \mathbf{0}`
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
This is used with ``--nac`` to specify the direction to polarize in
|
||||
reciprocal space. See the detail at
|
||||
|
|
@ -680,10 +643,8 @@ http://atztogo.github.io/phonopy/setting-tags.html#q-direction .
|
|||
|
||||
.. _normal_umklapp_option:
|
||||
|
||||
``--nu``: Normal and Umklapp processes
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``N_U``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--nu`` (``N_U = .TRUE.``): Normal and Umklapp processes
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Integration over q-point triplets for the calculation of
|
||||
:math:`\Gamma_\lambda(\omega_\lambda)` is made separately for normal
|
||||
|
|
@ -693,10 +654,8 @@ choice of G-vector, is made based on the first Brillouin zone.
|
|||
|
||||
.. _write_gamma_option:
|
||||
|
||||
``--write-gamma``
|
||||
~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``WRITE_GAMMA``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--write-gamma`` (``WRITE_GAMMA = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Imaginary parts of self energy at harmonic phonon frequencies
|
||||
:math:`\Gamma_\lambda(\omega_\lambda)` are written into file in hdf5
|
||||
|
|
@ -707,10 +666,8 @@ inserted, respectively, in front of ``.hdf5``.
|
|||
|
||||
.. _read_gamma_option:
|
||||
|
||||
``--read-gamma``
|
||||
~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``READ_GAMMA``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--read-gamma`` (``READ_GAMMA = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Imaginary parts of self energy at harmonic phonon frequencies
|
||||
:math:`\Gamma_\lambda(\omega_\lambda)`
|
||||
|
|
@ -723,10 +680,8 @@ found, it tries to read ``kappa`` file for each grid point,
|
|||
|
||||
.. _write_detailed_gamma_option:
|
||||
|
||||
``--write-gamma-detail``
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``WRITE_GAMMA_DETAIL``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--write-gamma-detail`` (``WRITE_GAMMA_DETAIL = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Each q-point triplet contribution to imaginary part of self energy is
|
||||
written into ``gamma_detail-mxxx-gx(-sx-sdx).hdf5`` file. Be careful
|
||||
|
|
@ -795,12 +750,11 @@ phonon triplets of three phonon scatterings are obtained by
|
|||
|
||||
.. _write_phonon_option:
|
||||
|
||||
``--write-phonon``
|
||||
~~~~~~~~~~~~~~~~~~~
|
||||
``--write-phonon`` (``WRITE_PHONON = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Phonon frequencies, eigenvectors, and grid point addresses are stored
|
||||
in ``phonon-mxxx.hdf5`` file. After writing phonons, phono3py stops
|
||||
without going to calculation. :ref:`--pa <pa_option>` and :ref:`--nac
|
||||
in ``phonon-mxxx.hdf5`` file. :ref:`--pa <pa_option>` and :ref:`--nac
|
||||
<nac_option>` may be required depending on calculation setting.
|
||||
|
||||
::
|
||||
|
|
@ -842,8 +796,8 @@ and Normal scatterings based on the Brillouin zone.
|
|||
|
||||
.. _read_phonon_option:
|
||||
|
||||
``--read-phonon``
|
||||
~~~~~~~~~~~~~~~~~~
|
||||
``--read-phonon`` (``READ_PHONON = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Phonon frequencies, eigenvectors, and grid point addresses are read
|
||||
from ``phonon-mxxx.hdf5`` file and the calculation is continued using
|
||||
|
|
@ -859,8 +813,8 @@ may be required depending on calculation setting.
|
|||
|
||||
.. _write_read_pp_option:
|
||||
|
||||
``--write-pp`` and ``--read-pp``
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
``--write-pp`` (``WRITE_PP = .TRUE.``) and ``--read-pp`` (``READ_PP = .TRUE.``)
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Phonon-phonon (ph-ph) intraction strengths are written to and read
|
||||
from ``pp-mxxx-gx.hdf5``. This works only in the calculation of
|
||||
|
|
@ -885,10 +839,8 @@ than usual RTA calculation.
|
|||
|
||||
.. _ise_option:
|
||||
|
||||
``--ise``: Imaginary part of self energy
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``IMAG_SELF_ENERGY``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--ise`` (``IMAG_SELF_ENERGY = .TRUE.``): Imaginary part of self energy
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Imaginary part of self energy :math:`\Gamma_\lambda(\omega)` is
|
||||
calculated with respect to :math:`\omega`. The output is written to
|
||||
|
|
@ -901,10 +853,8 @@ with respect to frequency in THz (without :math:`2\pi`).
|
|||
|
||||
.. _jdos_option:
|
||||
|
||||
``--jdos``: Joint density of states
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``JOINT_DOS``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--jdos`` (``JOINT_DOS = .TRUE.``): Joint density of states
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Two classes of joint density of states (JDOS) are calculated. The
|
||||
result is written into ``jdos-mxxx-gx(-sx-sdx).dat`` in
|
||||
|
|
@ -961,10 +911,8 @@ This is an example of ``Si-PBEsol``.
|
|||
|
||||
|
||||
|
||||
``--num-freq-points``, ``--freq-pitch``: Sampling frequency for distribution functions
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``NUM_FREQUENCY_POINTS``)
|
||||
``--num-freq-points``, ``--freq-pitch`` (``NUM_FREQUENCY_POINTS``): Sampling frequency for distribution functions
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
For spectrum like calculations of imaginary part of self energy and
|
||||
JDOS, number of sampling frequency points is controlled by
|
||||
|
|
@ -972,10 +920,8 @@ JDOS, number of sampling frequency points is controlled by
|
|||
|
||||
.. _ave_pp_option:
|
||||
|
||||
``--ave-pp``: Use averaged phonon-phonon interaction strength
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``USE_AVE_PP``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--ave-pp`` (``USE_AVE_PP = .TRUE.``): Use averaged phonon-phonon interaction strength
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Averaged phonon-phonon interaction strength (:math:`P_{\mathbf{q}j}=P_\lambda`)
|
||||
is used to calculate imaginary part of self energy in thermal
|
||||
|
|
@ -1021,10 +967,8 @@ Then
|
|||
|
||||
% phono3py --dim="3 3 2" -v --mesh="32 32 20" -c POSCAR-unitcell --br --read-gamma --ave-pp -o ave_pp
|
||||
|
||||
``--const-ave-pp``: Use constant phonon-phonon interaction strength
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``CONST_AVE_PP``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--const-ave-pp`` (``CONST_AVE_PP = .TRUE.``): Use constant phonon-phonon interaction strength
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Averaged phonon-phonon interaction (:math:`P_{\mathbf{q}j}`) is
|
||||
replaced by this constant value and :math:`|\Phi_{\lambda \lambda'
|
||||
|
|
@ -1037,10 +981,8 @@ to input. The physical unit of the value is :math:`\text{eV}^2`.
|
|||
|
||||
% phono3py --dim="3 3 2" -v --mesh="32 32 20" -c POSCAR-unitcell --br --const-ave-pp=1e-10
|
||||
|
||||
``--gruneisen``: Mode-Gruneisen parameter from 3rd order force constants
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
(Setting tag: ``GRUNEISEN``, ``.TRUE.`` or ``.FALSE.``)
|
||||
``--gruneisen`` (``GRUNEISEN = .TRUE.``): Mode-Gruneisen parameter from 3rd order force constants
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Mode-Gruneisen-parameters are calculated from fc3.
|
||||
|
||||
|
|
@ -1055,6 +997,8 @@ Band path mode::
|
|||
File I/O
|
||||
--------
|
||||
|
||||
These options have no respective configuration file tags.
|
||||
|
||||
.. _hdf5_compression_option:
|
||||
|
||||
``--hdf5-compression``: Choice of HDF5 compression filter
|
||||
|
|
@ -1081,8 +1025,11 @@ This rule is applied to
|
|||
- ``fc3.hdf5``
|
||||
- ``fc2.hdf5``
|
||||
- ``kappa-xxx.hdf5``
|
||||
- ``phonon-xxx.hdf5``
|
||||
- ``pp-xxx.hdf5``
|
||||
- ``disp_fc3.yaml``
|
||||
- ``disp_fc2.yaml``
|
||||
- ``gamma_detail-xxx.hdf5`` (write only)
|
||||
|
||||
.. _input_filename_option:
|
||||
|
||||
|
|
@ -1098,5 +1045,12 @@ This rule is applied to
|
|||
- ``fc3.hdf5``
|
||||
- ``fc2.hdf5``
|
||||
- ``kappa-xxx.hdf5``
|
||||
- ``phonon-xxx.hdf5``
|
||||
- ``pp-xxx.hdf5``
|
||||
- ``disp_fc3.yaml``
|
||||
- ``disp_fc2.yaml``
|
||||
|
||||
``--io``: Arranging input and output file names
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
This is equivalent to setting ``-i`` and ``-o`` simultaneously.
|
||||
|
|
|
|||
Loading…
Reference in New Issue