Skip to content

Commit

Permalink
Add description of new tags BCONNECT & BORNSYM
Browse files Browse the repository at this point in the history
  • Loading branch information
ttadano committed Jan 29, 2018
1 parent fe26feb commit 226b236
Showing 1 changed file with 31 additions and 1 deletion.
32 changes: 31 additions & 1 deletion docs/source/input/inputanphon.rst
Original file line number Diff line number Diff line change
Expand Up @@ -114,7 +114,6 @@ List of input variables

=== =======================================================
0 Symmetry operations won’t be saved in “SYMM_INFO_PRIM”

1 Symmetry operations will be saved in “SYMM_INFO_PRIM”
=== =======================================================

Expand Down Expand Up @@ -157,6 +156,18 @@ List of input variables

````

* BORNSYM-tag = 0 | 1

=== =================================================================
0 Do not symmetrize Born effective charges
1 Symmetrize Born effective charges by using point group symmetry
=== =================================================================

:Default: 0
:Type: Integer

````

* TMIN, TMAX, DT-tags : Temperature range and its stride in units of Kelvin

:Default: ``TMIN = 0``, ``TMAX = 1000``, ``DT = 10``
Expand Down Expand Up @@ -193,6 +204,25 @@ List of input variables

````

* BCONNECT-tag = 0 | 1 | 2

=== ===================================================================================
0 | Phonon band is saved without change (sorted in order of energy)

1 | Phonon band is connected by using the similarity of eigenvectors.

2 | Same as ``BCONNECT=1``. In addition, information of the connectivity is
| saved as ``PREFIX.connection``.
=== ===================================================================================

:Default: 0
:Type: Integer
:Description: The algorithm for connecting a band structure is described here_.

.. _here : https://www.slideshare.net/TakeshiNishimatsu/two-efficient-algorithms-for-drawing-accurate-and-beautiful-phonon-dispersion

````

* CLASSICAL-tag = 0 | 1

=== =======================================================
Expand Down

0 comments on commit 226b236

Please sign in to comment.