Updated document for --nu option usage

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Atsushi Togo 2020-09-04 09:36:05 +09:00
parent ad897aca34
commit a6a7372c5b
2 changed files with 42 additions and 0 deletions

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@ -697,6 +697,46 @@ them is usual :math:`\Gamma_\lambda(\omega_\lambda) =
thermal conductivity in single-mode RTA. The separation, i.e., the
choice of G-vector, is made based on the first Brillouin zone.
The data are stored in ``kappa-mxxx-gx(-sx-sdx).hdf5`` file and
accessed by ``gamma_N`` and ``gamma_U`` keys. The shape of the arrays
is the same as that of ``gamma`` (see
:ref:`kappa_hdf5_file_gamma`). An example (Si-PBEsol) is shown below:
::
% 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" --fc3 --fc2 --br --nu
...
% ipython
In [1]: import h5py
In [2]: f = h5py.File("kappa-m111111.hdf5", 'r')
In [3]: list(f)
Out[3]:
['frequency',
'gamma',
'gamma_N',
'gamma_U',
'group_velocity',
'gv_by_gv',
'heat_capacity',
'kappa',
'kappa_unit_conversion',
'mesh',
'mode_kappa',
'qpoint',
'temperature',
'weight']
In [4]: f['gamma'].shape
Out[4]: (101, 56, 6)
In [5]: f['gamma_N'].shape
Out[5]: (101, 56, 6)
In [6]: f['gamma_U'].shape
Out[6]: (101, 56, 6)
Temperature
-----------

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@ -128,6 +128,8 @@ is in the ordinal frequency not the angular frequency.
The array shape is (irreducible q-point, phonon band).
.. _kappa_hdf5_file_gamma:
gamma
^^^^^^