.. _output_files:

Output files
============

.. contents::
   :depth: 2
   :local:

The output data are stored in the following files on the current
directory.

List of files
--------------

``band.yaml``
^^^^^^^^^^^^^^

Sets of phonon frequencies on band paths calculated by the
:ref:`band-structure mode <band_structure_related_tags>`
(e.g. ``BAND`` tag) are stored in the YAML format.

``band.yaml`` is viewed using the tool ``bandplot``
(:ref:`bandplot_tool`). ``bandplot`` can convert the data in the YAML
format to that in the gnuplot-style format using the ``--gnuplot`` option.

``mesh.yaml``
^^^^^^^^^^^^^^

A set of frequencies on irreducible q-points of a q-point mesh by the
:ref:`mesh-sampling mode <dos_related_tags>` (``MP`` tag) is stored in
the YAML format.

``qpoints.yaml``
^^^^^^^^^^^^^^^^^

A set of frequencies calculated by the
:ref:`q-points mode <qpoints_tag>`
(``QPOINTS`` tag) is stored in the YAML format.

``thermal_properties.yaml``
^^^^^^^^^^^^^^^^^^^^^^^^^^^^

:ref:`Thermal properties <thermal_properties_tag>` calculated
are stored in the YAML format.

The auxiliary tool ``propplot`` (:ref:`propplot_tool`) can be used to
plot the content of ``thermal_properties.yaml``.

``thermal_displacements.yaml``
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

:ref:`Mean square displcements of atoms <thermal_displacements_tag>`
are stored in the YAML format. Without projecting eigenvectors along a
specific direction, the results projected along Cartesianl
coordinates, therefore three values for each atom at a temperature,
are written into the file.

``thermal_displacement_matrices.yaml``
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

:ref:`Mean square displacement matricies of atoms
<thermal_displacement_matrices_tag>` are stored in the YAML
format. Since the matrix for each atom at a temperature is symmetric,
only six elements of it, xx, yy, zz, yz, xz, xy, are written in this
order.

``total_dos.dat`` and ``partial_dos.dat``
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

:ref:`Total DOS and partial dos <dos_related_tags>` are stored in the
simple format, respectively.

``total_dos.dat`` and ``partial_dos.dat`` are viewed using the
auxiliary tool ``pdosplot`` (:ref:`pdosplot_tool`).

File format of ``partial_dos.dat``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The first column is the phonon frequency. The following colums are the
projected density of states for atoms in the primitive cell. In the
:ref:`NaCl example <example_pdos>`, there are two atoms in the
primitive cell, which are one Na and one Cl atoms. The order of atoms
in the primitive cell is confirmed running phonopy with the ``-v``
option. The ``partial_dos.dat`` of this example is starting with the
following lines::

   # Sigma = 0.063253
          -0.6695362607        0.0000000000        0.0000000000
          -0.6379098952        0.0000000000        0.0000000000
          -0.6062835296        0.0000000000        0.0000000000
          -0.5746571641        0.0000000000        0.0000000000
          -0.5430307986        0.0000000000        0.0000000000
          -0.5114044331        0.0000000000        0.0000000000
          -0.4797780675        0.0000000000        0.0000000000
          -0.4481517020        0.0000000000        0.0000000000
          -0.4165253365        0.0000000000        0.0000000000
          -0.3848989710        0.0000000000        0.0000000000
          -0.3532726054        0.0000000004        0.0000000006
          -0.3216462399        0.0000000044        0.0000000066
          -0.2900198744        0.0000000370        0.0000000551
          -0.2583935089        0.0000002410        0.0000003596
          -0.2267671433        0.0000012239        0.0000018260
   ...

where from the left to right in each line, frequency, PDOS of Na and
PDOS of Cl. The first line is just a comment to remember the sigma
value used.

With :ref:`xyz_projection_tag` tag specified, the format changes to
represent x, y, and z components::

   # Sigma = 0.063253
          -0.6695362607        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.6315846221        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.5936329834        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.5556813448        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.5177297062        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.4797780675        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.4418264289        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.4038747903        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000        0.0000000000
          -0.3659231516        0.0000000000        0.0000000000        0.0000000000        0.0000000001        0.0000000001        0.0000000001
          -0.3279715130        0.0000000009        0.0000000009        0.0000000009        0.0000000014        0.0000000014        0.0000000014
          -0.2900198744        0.0000000123        0.0000000123        0.0000000123        0.0000000184        0.0000000184        0.0000000184
   ...

``disp.yaml``
^^^^^^^^^^^^^^^

This file contains information to create supercells with
displacements. The format is hopefully understood just looking into
it. 'displacement' is written in Cartesian coordinates.  The
displacement and direction are related by

.. math::

  \mathbf{u} = A \frac{( \mathbf{a}, \mathbf{b}, \mathbf{c} ) \mathbf{d}}{|( \mathbf{a}, \mathbf{b}, \mathbf{c} ) \mathbf{d}|},

where :math:`\mathbf{u}` is the displacement in Cartesian coordinates,
:math:`A` is the amplitude, :math:`( \mathbf{a}, \mathbf{b},
\mathbf{c} )` is the matrix representing supercell lattice vectors
(three column vectors), and :math:`\mathbf{d}` is the direction along
the supercell axes.

``phonopy.yaml`` and ``phonon_disp.yaml``
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Phonopy configurations and crystal structures are stored to remember
what a user executed.

``.hdf5`` files
^^^^^^^^^^^^^^^^^

See :ref:`hdf5_tag`.


How to read phonopy YAML files
-------------------------------

Most phonopy results are written in the YAML format. YAML files are
easily translated to the combination of lists and dictionaries in the
python case. For each computer language, e.g., Ruby, each YAML parser
is prepared and you can use those libraries to parse YAML files and
analyze the data easily in conjunction with your favorite
language. See http://www.yaml.org/. The basic of the YAML format is
found easily on the web.

``mesh.yaml``, ``band.yaml``, ``qpoints.yaml``
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^


General
~~~~~~~~~~~

============== =======================================================
============== =======================================================
nqpoint        Number of q-points calculated.
natom          Number of atoms in the primitive cell.
phonon         Key name of list for q-points.
q-position     Position of q-vector in reduced coordinates.
band           Key name of list for bands.
frequency      Phonon frequency in a specified unit at each phonon
               mode
eigenvector    Eigenvector at each phonon mode.
               Each eigenvector :math:`\mathbf{e}` of
               :ref:`dynamical matrix <dynacmial_matrix_theory>`
               is shown as sets of three
               complex values of each atom along the Cartesian axes in
               the primitive cell. The real and imaginary values
               correspond to the left and right, respectively.
               A set of eigenvectors comprising all bands at a q-point
               forms a unitary matrix obtained as the result of
               numpy.linalg.eigh, i.e., LAPACK of routine _heevd.
               Therefore eigenvectors correspond to the column vectors
               of the unitary matrix.
group_velocity Group velocity at each phonon mode in the
               Cartesian coordinates defined in the unit cell.
============== =======================================================

Mesh sampling mode
~~~~~~~~~~~~~~~~~~~

============== =======================================================
============== =======================================================
mesh           Numbers of mesh sampling points along axes of the
               primitive cell.
weight         In the mesh sampling mode, only phonons at irreducible
               q-points are calculated in the default behavior. This
               value means the multiplicity of a q-point in the
               reciprocal space of the primitive cell.
============== =======================================================

Band structure mode
~~~~~~~~~~~~~~~~~~~

============== =======================================================
============== =======================================================
distance       In the band structure mode, this value means the
               distance from the origin in the reciprocal space of the
               primitive cell. The unit is the reciprocal of length
               unit used in the real space.
============== =======================================================


``thermal_properties.yaml``
^^^^^^^^^^^^^^^^^^^^^^^^^^^

The physical units of the thermal properties are given in the unit
section of this YAML file. However the physical units are only correct
when phonopy ran with proper physical units. See
:ref:`thermal_properties_tag`.

``disp.yaml``
^^^^^^^^^^^^^

============== =======================================================
============== =======================================================
direction      A displacement in the reduced coordinates.
displacement   A displacement in the Cartesian coordinates.
============== =======================================================
