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Atsushi Togo 2022-03-21 12:05:16 +09:00
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doc/phono3py-api.md
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@ -367,10 +367,10 @@ proper computational configuration of this function.
## Lattice thermal conductivity calculation
Once three phonon interaction calculation is prepared by
`ph3.init_phph_interaction()`, it is ready to run lattice thermal conductivity.
Its many parameters are found in the docstring. With default parameters, the
lattice thermal conductivity under the mode relaxation time approximation is
performed as follows:
`ph3.init_phph_interaction()`, it is ready to run lattice thermal conductivity
calculation. The many parameters are explained in the docstring, but even with
the default parameters, the lattice thermal conductivity calculation under the
mode relaxation time approximation is performed as follows:
```python
In [5]: ph3.run_thermal_conductivity()
@ -380,12 +380,11 @@ In [5]: ph3.run_thermal_conductivity()
Phono3py supports different supercell dimensions for second and third order
force constants (fc2 and fc3). The default setting is using the same dimensions.
What are written above assume the default setting. In our experience, higher
order force constants have shorter interaction range in direct space, and
require more computational demand. Therefore we tend to expect to use smaller
supercell dimension for fc3 than that for fc2. Therefore,
`phonon_supercell_matrix` parameter exists. This specifies fc2 supercell
dimension.
Although fc3 requires much more number of supercells than fc2, in our
experience, fc3 have shorter interaction range in direct space. Therefore we
tend to expect to use smaller supercell dimension for fc3 than that for fc2. To
achieve this, `phonon_supercell_matrix` parameter exists to specify fc2
supercell dimension independently.
Using `POSCAR-unitcell` in the AlN-LDA example,
@ -404,8 +403,8 @@ In [6]: ph3.generate_displacements()
```
`Phono3py.generate_fc2_displacements()` is the method to generate displacement
dataset for fc2. This is usually unnecessary to be called because this is called
when `Phono3py.generate_displacements()` is called.
dataset for fc2. This is normally unnecessary to be called because this is
called when `Phono3py.generate_displacements()` is called.
`Phono3py.generate_fc2_displacements()` may be called explicitly if non-default
control of displacement pattern is expected. See their docstrings for the
details.