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

Update document

This commit is contained in:
Atsushi Togo 2015-05-20 18:45:41 +09:00
parent b136b1111b
commit ab60e68674
2 changed files with 32 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
doc/phonopy/command-options.rst
View File

@ -16,6 +16,7 @@ tags:
* ``-c``, ``--cell`` (``CELL_FILENAME``)
* ``-d`` (``CREATE_DISPLACEMENTS = .TRUE.``
* ``--dim`` (``DIM``)
* ``--dos`` (``DOS = .TRUE.``)
* ``--eigvecs``, ``--eigenvectors`` (``EIGENVECTORS = .TRUE.``)
* ``--fits_debye_model`` (``DEBYE_MODEL = .TRUE.``)
* ``--gc``, ``--gamma_center`` (``GAMMA_CENTER``)
@ -313,17 +314,6 @@ Result is plotted (saved) to PDF file.
% phonopy -p -s
Calculate DOS
-------------
``--dos``
~~~~~~~~~
Density of states are calculated using this option with ``MP``
tag. When ``-p`` option with ``MP`` tag is set, ``--dos`` is
automatically set. Therefore this tag is used when you want to
calculate DOS, but you don't need to plot.
Unit conversion factor
----------------------

36
doc/phonopy/setting-tags.rst
View File

@ -169,7 +169,7 @@ to the number of atoms in unit cell) have to be explicitly written.
.. _dimension_tag:
``CELL_FILENAME``
------------------
~~~~~~~~~~~~~~~~~~
::
@ -227,7 +227,7 @@ are written.
.. _band_structure_related_tags:
Band structure related tags
Band structure tags
----------------------------
``BAND``, ``BAND_POINTS``
@ -297,10 +297,11 @@ number of points calculated in band segments by the ``BAND_POINTS`` tag.
|bandconnection|
.. _dos_related_tags:
Mesh sampling tags
-------------------
DOS related tags
----------------
Mesh sampling tags are used commonly for calculations of thermal
properties and density of states.
.. _mp_tag:
@ -343,6 +344,31 @@ Instead of employing the Monkhorst-Pack scheme for the mesh sampling,
GAMMA_CENTER = .TRUE.
Density of states (DOS) tags
-----------------------------
Density of states (DOS) is calcualted either with smearing method
(default) or tetrahedron method. The physical unit of horizontal axis
is that of frequency that the user employs, e.g., THz, and that of
vertial axis is states/(unit cell x the unit of the horizontal
axis). If the DOS is integrated over the frequency range, it will be
:math:`3N_\mathrm{a}` states, where :math:`N_\mathrm{a}` is the number
of atoms in the unit cell.
.. _dos_related_tags:
``DOS``
~~~~~~~~
This tag enables to calculate DOS. This tag is automatically set when
``PDOS`` tag or ``-p`` option.
::
DOS = .TRUE.
``DOS_RANGE``
~~~~~~~~~~~~~