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Minor update auxiliary tools document

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Atsushi Togo 2017-03-12 12:54:48 +09:00
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doc/auxiliary-tools.rst
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@ -36,21 +36,21 @@ where :math:`\kappa_\lambda` of phono3py for single-mode RTA is given as
How to use ``kaccum``
~~~~~~~~~~~~~~~~~~~~~
Let's computer lattice thermal conductivity of Si using an example
found in the example directory.
Let's computer lattice thermal conductivity of Si using the ``Si-PBEsol``
example found in the example directory.
::
% 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" --sym_fc3r --sym_fc2 --tsym --br
% 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="11 11 11" --sym_fc3r --sym_fc2 --tsym --br
Then using the output file, ``kappa-m191919.hdf5``, run ``kaccum`` as follows::
Then using the output file, ``kappa-m111111.hdf5``, run ``kaccum`` as follows::
% kaccum --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell kappa-m191919.hdf5 |tee kaccum.dat
% kaccum --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell kappa-m111111.hdf5 |tee kaccum.dat
Here ``--pa`` is optional. The definition of ``--pa`` option is same as
:ref:`pa_option`. ``POSCAR-unitcell`` is the unit cell filename that
is specified with ``-c`` option.
``kappa-m191919.hdf5`` is the output file of thermal conductivity
``kappa-m111111.hdf5`` is the output file of thermal conductivity
calculation, which is passed to ``kaccum`` as the first argument.
The format of the output is as follows: The first column gives
@ -147,6 +147,8 @@ convergence.
|iMFP|
(This plot is based on the ``Si-PBEsol`` example.)
``--gv``
^^^^^^^^^
@ -230,6 +232,8 @@ is negligible.
|ikde|
(This plot is based on the ``Si-PBEsol`` example.)
Option
~~~~~~~