mirror of https://github.com/phonopy/phono3py.git
Updated document for --nu option usage
This commit is contained in:
parent
ad897aca34
commit
a6a7372c5b
|
@ -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
|
||||
-----------
|
||||
|
|
|
@ -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
|
||||
^^^^^^
|
||||
|
||||
|
|
Loading…
Reference in New Issue