mirror of https://github.com/phonopy/phonopy.git
Documentation update for --pretend_real
This commit is contained in:
parent
7c62580b13
commit
e104347369
|
@ -45,6 +45,7 @@ tags:
|
|||
* ``--pa``, ``--primitive_axis`` (``PRIMITIVE_AXIS``)
|
||||
* ``--pd``, ``--projection_direction`` (``PROJECTION_DIRECTION``)
|
||||
* ``--pdos`` (``PDOS``)
|
||||
* ``--pr``, ``--pretend_real`` (``PRETEND_REAL = .TRUE.``)
|
||||
* ``--q_direction`` (``Q_DIRECTION``)
|
||||
* ``--readfc`` (``FORCE_CONSTANTS = READ``)
|
||||
* ``--show_irreps`` (``SHOW_IRREPS``)
|
||||
|
|
|
@ -17,6 +17,8 @@ A presentation in pdf for introduction to phonopy is downloaded `***here***
|
|||
.. figure:: phonopy-slide-top.png
|
||||
:scale: 65
|
||||
|
||||
.. _analyze_phonon:
|
||||
|
||||
Features
|
||||
---------
|
||||
|
||||
|
|
Binary file not shown.
After Width: | Height: | Size: 12 KiB |
|
@ -657,6 +657,18 @@ temperature range to be calculated. The default values of them are 0,
|
|||
TPROP = .TRUE.
|
||||
TMAX = 2000
|
||||
|
||||
``PRETEND_REAL``
|
||||
~~~~~~~~~~~~~~~~~
|
||||
|
||||
This enables to take imaginary frequencies as real for thermal
|
||||
property calculation. This does give false thermal properties,
|
||||
therefore for a testing purpose only, when a small amount of imaginary
|
||||
branches obtained.
|
||||
|
||||
::
|
||||
|
||||
TPROP = .TRUE.
|
||||
PRETEND_REAL = .TRUE.
|
||||
|
||||
.. _thermal_atomic_displacements_tags:
|
||||
|
||||
|
|
Loading…
Reference in New Issue