2021-07-22 20:51:20 +08:00
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(changelog)=
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2021-11-03 08:56:21 +08:00
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2021-07-22 20:51:20 +08:00
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# Change Log
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2024-08-23 21:22:28 +08:00
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## Aug-23-2024: Version 3.4
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- Update for spglib v2.5 and for following the change in phonopy.
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2024-08-08 08:50:50 +08:00
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## Aug-8-2024: Version 3.3.4
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- Fix of command line user interface.
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- Fix of phono3py yaml parser.
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## Aug-6-2024: Version 3.3.3
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2024-08-06 14:21:47 +08:00
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- Provide functionality by `--cf3` and `--cf2` command options to create force
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constants from displacement-force dataset of random displacements when
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an external force constants calculator is specified.
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- New command line options `--rd`, `--rd-fc2`, `--fc-calc`, `--fc-calc-opt` and
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`--sp` to support random displacements.
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2024-07-22 12:52:44 +08:00
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## Jul-22-2024: Version 3.3.2
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- Minor fix of `phono3py.load` function for reading displacements from
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`phono3py_disp.yaml` like file that doesn't contain forces.
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2024-07-15 07:34:39 +08:00
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## Jul-8-2024: Version 3.3.1
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- Major refactoring to isolate reciprocal space grid code.
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2024-07-08 16:00:43 +08:00
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## Jul-8-2024: Version 3.3.0
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- Build system of phono3py was renewed. Now nanobind, cmake, and
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scikit-build-core are used for the building, and the receipt is written in
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`CMakeLists.txt` and `pyproject.toml`.
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2024-06-29 19:00:53 +08:00
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## Jun-29-2024: Version 3.2.0
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- `--rd` and `--rd-fc2` options for generating random directional displacements.
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- Experimental implementation for using pypolymlp.
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2024-06-19 18:56:29 +08:00
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## Jun-19-2024: Version 3.1.2
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- Treatment of numpy 2.0.
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- Experimental support of symfc.
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2024-06-07 15:10:16 +08:00
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## Jun-7-2024: Version 3.1.1
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- Minor fix related to typehint for python-3.8.
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2024-06-07 10:45:42 +08:00
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## Jun-7-2024: Version 3.1.0
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- Change to write forces in phono3py-yaml as default.
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2024-06-07 07:19:01 +08:00
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## Jun-7-2024: Version 3.0.4
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- Bug fix when handling different supercell size of fc2 than that of fc3.
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2024-05-04 15:24:29 +08:00
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## May-4-2024: Version 3.0.3
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- Release to follow the update of phonopy.
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2024-04-21 13:02:37 +08:00
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## Apr-21-2024: Version 3.0.2
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- New way of ph-ph interaction calculation (see {ref}`changelog_v290`) is used as
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default. In versions 3.0.0 and 3.0.1, it was not the default by mistake.
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2024-04-20 15:51:29 +08:00
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## Apr-20-2024: Version 3.0.1
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- Minor fix to build phono3py C-library on conda-forge.
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2024-04-19 13:47:15 +08:00
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## Apr-19-2024: Version 3.0.0
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This is a major version release. There are backward-incompatible changes.
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2024-04-19 15:38:53 +08:00
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- Calculation method to transform supercell third-order force constants fc3 in
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2024-04-21 13:02:37 +08:00
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real to reciprocal space was changed as described at {ref}`changelog_v290`.
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This results in the change of results with respect to those obtained by
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2024-04-19 13:47:15 +08:00
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phono3py version 2. To emulate v2 behaviour, use `--v2` option in phono3py
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command line script. For `Phono3py` class , `make_r0_average=True` (default)
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when instantiating it, and similarly for `phono3py.load` function.
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- Completely dropped support of `disp_fc3.yaml` and `disp_fc2.yaml`.
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- Dropped support of old style usage of `phono3py-kaccum` script.
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- Removed functions `write_fc3_dat`, `write_triplets`, `write_grid_address` in
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`file_IO.py`.
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- Removed methods marked by `DeprecationWarning`.
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- Removed `masses`, `band_indices`, `sigmas`, `sigma_cutoff` parameters from
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`Phono3py.__init__()`.
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2024-03-20 08:41:29 +08:00
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## Mar-20-2024: Version 2.10.0
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- Maintenance release
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2024-02-02 10:09:19 +08:00
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## Feb-2-2024: Version 2.9.2
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- `boundary_mfp` value is stored in `kappa-*.hdf5` file when it is specified.
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2023-12-26 11:05:40 +08:00
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## Dec-26-2023: Version 2.9.1
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- Release to build conda-forge package.
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2024-04-21 13:02:37 +08:00
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(changelog_v290)=
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2023-12-25 21:22:11 +08:00
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## Dec-25-2023: Version 2.9.0
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- Pre-release of version 3.0.
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- `--v3` option enables phono3py version 3 behaviour. In phono3py-v3, it is
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planned to replace $\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa',
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l''\kappa'') \cdots$ in Eq.(41) of
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<https://journals.jps.jp/doi/10.7566/JPSJ.92.012001> by
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$[\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa', l''\kappa'') \cdots + \sum_{ll''}\Phi_{\alpha\beta\gamma}(l\kappa, 0\kappa', l''\kappa'') \cdots + \sum_{ll'}\Phi_{\alpha\beta\gamma}(l\kappa, l'\kappa', 0\kappa'') \cdots] / 3$
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2023-12-25 21:24:47 +08:00
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for better treatment of lattice sum in supercell although this requires more
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2023-12-25 21:22:11 +08:00
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computational demand. In phono3py-v3, `--v2` option will be prepared.
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2023-12-04 11:05:37 +08:00
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## Dec-4-2023: Version 2.8.0
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- Maintenance release
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- Fix unit conversion for non-VASP calculators
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2023-07-03 11:31:13 +08:00
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## Jul-3-2023: Version 2.7.0
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- Drop python 3.7 support
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2023-04-03 17:19:08 +08:00
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## Apr-3-2023: Version 2.6.0
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- Release to follow the change of phonopy at v2.18, which fixes to be able to
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read `phono3py*.yaml` file with `phono3py-load`.
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2022-12-31 06:51:04 +08:00
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## Dec-31-2022: Version 2.5.1
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- Release to trigger phono3py conda-forge package build.
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2022-12-29 21:20:49 +08:00
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## Dec-29-2022: Version 2.5.0
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2022-12-29 20:36:09 +08:00
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- Maintenance release to follow the change of phonopy at v2.17.
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- Bug fix of phonon-isotope scattering strength. The scattering strength was
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slightly overestimated (commit c4c54c73).
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2022-10-06 08:22:47 +08:00
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## Oct-6-2022: Version 2.4.1
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- Release for pypi packaging
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## Oct-5-2022: Version 2.4.0
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2022-10-05 20:45:38 +08:00
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- Maintenance release to follow the change of phonopy at v2.16.
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- Installation procedure from source code is changed. See
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{ref}`install_from_source_code`.
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2022-05-28 22:03:32 +08:00
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## May-28-2022: Version 2.3.2
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- Fix `--cf2` command.
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2022-05-07 10:16:23 +08:00
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## May-7-2022: Version 2.3.1
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- Fix wrongly displaying q-point in conductivity calculation.
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2022-04-09 14:23:47 +08:00
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## Apr-9-2022: Version 2.3.0
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- Maintenance release including small bug fixes.
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2022-02-13 13:23:11 +08:00
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## Feb-14-2022: Version 2.2.0
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- Maintenance release to follow the change of phonopy at v2.12.1.
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- Installation using `setup.py` now requires creating `site.cfg` file. See
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2023-12-04 11:05:37 +08:00
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<https://phonopy.github.io/phono3py/install.html> and
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2022-02-13 13:23:11 +08:00
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[PR #59](https://github.com/phonopy/phono3py/pull/59).
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- Dorp python 3.6 support, and dependencies of numpy and matplotlib versions are
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updated:
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- Python >= 3.7
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- numpy >= 1.15.0
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- matplotlib >= 2.2.2
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2021-11-03 08:56:21 +08:00
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## Nov-3-2021: Version 2.1.0
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- Fix of a critical bung in the direct solution. See the detail as commit log of
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[54d4ddab](https://github.com/phonopy/phono3py/commit/54d4ddab6f3fbf9435bdfe8b27757be1d5c4ebf6).
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- Aiming modernizing phono3py code, required python version and package versions
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were changed to
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- Python >= 3.6
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- numpy >= 1.11
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- matplotlib >= 2.0
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- For developers, flake8, black, pydocstyle, and isort were introduced. See
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`REAEME.md` and `.pre-commit-config.yaml`.
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2021-07-22 20:51:20 +08:00
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## Jul-22-2021: Version 2.0.0
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2024-04-19 13:47:15 +08:00
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This is a major version release. There are some backward-incompatible changes.
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2021-07-22 20:51:20 +08:00
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2021-11-03 08:56:21 +08:00
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1. Grid point indexing system to address grid points of q-points is changed.
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2. Array data types of most of the integer arrays are changed to `dtype='int_'`
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from `dtype='intc'`.
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2021-07-23 08:40:22 +08:00
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3. Python 3.5 or later is required.
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2021-07-22 20:51:20 +08:00
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2021-11-03 08:56:21 +08:00
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To emulate the version 1.x behaviour in `phono3py` command, try `--v1` option.
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To emurate the version 1.x behaviour in API, specify `store_dense_gp_map=False`
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and `store_dense_svecs=False` in instatiation of `Phono3py` class or phon3py
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loader.
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2021-07-22 20:51:20 +08:00
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## Mar-17-2021: Version 1.22.3
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- Fix `--read-gamma` option to work.
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## Feb-21-2021: Version 1.22.2
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- Fix PyPI source distribution package
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## Feb-21-2021: Version 1.22.1
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- `phono3py` command didn't work. This was fixed.
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- Fix behaviour when specifying `--thm` and `--sigma` simultaneously.
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## Jan-29-2021: Version 1.22.0
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- Maintenance release to follow phonopy v2.9.0.
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## Sep-30-2020: Version 1.21.0
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- Maintenance release to follow the change of phonopy at v2.8.1
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2021-11-03 08:56:21 +08:00
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- Improvements of phono3py loader (`phono3py.load`), `phono3py-load` command,
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API, and `phono3py_disp.yaml`.
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- Harmonic phonon calculation on mesh was multithreaded. This is effective when
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using very dense mesh with non-analytical term correction (probably rare
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case).
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- Real and imaginary parts of self energy and spectral function of bubble
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diagram at API level
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2021-07-22 20:51:20 +08:00
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## Mar-3-2020: Version 1.20.0
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2021-11-03 08:56:21 +08:00
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- `phono3py_disp.yaml` is made when creating displacements in addition to
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`disp_fc3.yaml` and `disp_fc2.yaml`. `phono3py_disp.yaml` will be used instead
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of `disp_fc3.yaml` and `disp_fc2.yaml` in the future major release (v2.0).
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2021-07-22 20:51:20 +08:00
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## Mar-3-2020: Version 1.19.1
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- Release for pypi and conda (atztogo channel) packagings
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## Mar-2-2020: Version 1.19.0
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- Improvements of phono3py loader and API.
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2021-11-03 08:56:21 +08:00
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- Improvement of interfaces to calculators. Now it is expected to be much easier
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to implement calculator interface if it exists in phonopy.
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2021-07-22 20:51:20 +08:00
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- Fixed dependency to phonopy v2.6.0.
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## Dec-22-2019: Version 1.18.2
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2021-11-03 08:56:21 +08:00
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- Initial version of phono3py loader (`phono3py.load`) was implemented. See
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docstring of `phono3py.load`.
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2021-07-22 20:51:20 +08:00
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## Oct-17-2019: Version 1.18.1
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- Fix of phono3py-kaccum to follow the latest phonopy.
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## Oct-9-2019: Version 1.18.0
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- Maintenance release
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## Apr-18-2019: Version 1.17.0
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2021-11-03 08:56:21 +08:00
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- `--cfz` option was made to subtract residual forces. See {ref}`cfz_option`.
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- `--cutoff-pair` was made to override the cutoff pair distance written in
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`disp_fc3.yaml` when using on calculating force constants. This is useful when
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checking cutoff distance dependency. So the use case of having fully computed
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`FORCES_FC3` is assumed.
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- TURBOMOLE interface is provided by Antti Karttunen (`--turbomole`).
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- Compatibility of `fc2.hdf5` and `force_constants.hdf5` was improved for all
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calculators to store physical unit information in the hdf5 file. See
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{ref}`file_format_compatibility`.
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2021-07-22 20:51:20 +08:00
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## Mar-24-2019: Version 1.16.0
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- Bug fixes and catching up the updates of phonopy.
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2021-11-03 08:56:21 +08:00
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- Most of hdf5 output files are compressed by `gzip` as default. This
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compression can be set off, see {ref}`hdf5_compression_option`.
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- (Experimental) `phono3py` command accepts `phono3py.yaml` type file as an
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input crystal structure by `-c` option. When `DIM` and any structure file are
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not given, `phono3py_disp.yaml` (primary) or `phono3py.yaml` (secondary) is
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searched in the current directory. Then `phono3py.yaml` type file is used as
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the input. By this, semi-automatic phono3py mode is invocked, which acts as
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1. `supercell_matrix` corresponding to `DIM` in the `phono3py.yaml` type file
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is used if it exists.
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2. `phonon_supercell_matrix` corresponding to `DIM_FC2` in the `phono3py.yaml`
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type file is used if it exists.
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3. `primitive_matrix` in the `phono3py.yaml` type file is used if it exists.
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Otherwise, set `PRIMITIVE_AXES = AUTO` when `PRIMITIVE_AXES` is not given.
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4. NAC params are read (`NAC = .TRUE.`) if NAC params are contained (primary)
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in the `phono3py.yaml` type file or if `BORN` file exists in the current
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directory (secondary).
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2021-07-22 20:51:20 +08:00
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## Nov-22-2018: version 1.14.3
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- Update to work with phonopy v1.14.2.
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2021-11-03 08:56:21 +08:00
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- Ph-ph interaction can be read (`--read-pp`) and write (`--write-pp`) in RTA
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thermal conductivity calculation, too. Mind that the data stored are different
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with and without `--full-pp`. Wihtout `--full-pp` the data are stored in
|
|
|
|
complicated way to save data side, so it is not considered readable by usual
|
|
|
|
users.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## June-20-2018: version 1.13.3
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- `--lw` (linewidth) option was removed. Use `--br` option and find 2\*gamma
|
|
|
|
values as linewidths in `kappa-xxx.hdf5` file.
|
|
|
|
- Documentation of `--lbte` option is available at {ref}`direct_solution`.
|
2021-07-22 20:51:20 +08:00
|
|
|
- This version is dependent on phonopy>=1.13.2.
|
|
|
|
|
|
|
|
## May-17-2018: version 1.13.1
|
|
|
|
|
|
|
|
- Compact force constants are implemented (See {ref}`compact_fc_option`).
|
|
|
|
|
|
|
|
## Mar-16-2018: version 1.12.9
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Definition of `mode_kappa` values in output hdf5 file is changed. Previously
|
|
|
|
they were divided by number of grid points, but now not. Therefore users who
|
|
|
|
compute `kappa` from `mode_kappa` need to be careful about this change. This
|
|
|
|
does not affect to `phono3py-kaccum` results.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Feb-1-2018: version 1.12.7
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- `--tsym` option is removed. Now with `--sym-fc3r` and `--sym-fc2` options,
|
2021-07-22 20:51:20 +08:00
|
|
|
translational invariance symmetry is also applied.
|
2021-11-03 08:56:21 +08:00
|
|
|
- `--sym-fc` option is added. This is just an alias to specify both `--sym-fc3r`
|
|
|
|
and `--sym-fc2` together.
|
|
|
|
- Documentation on `--write-phonon` and `--read-phonon` options is written.
|
|
|
|
These options are used to save harmonic phonon infromation on strage.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Nov-22-2017: version 1.12.5
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Bug fix of RTA thermal conductivity. This bug exists from version 1.10.11.18
|
|
|
|
(git e40cd059). This bug exhibits when all the following conditions are met:
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
1. RTA thermal conductivity calculation.
|
|
|
|
2. Tetrahedron method for Brillouin zone integration is used.
|
|
|
|
3. Number of triplets is smaller than number of bands at each grid point.
|
|
|
|
4. Without using `--full-pp`.
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
(3) happens when the primitive cell is relatively large. Number of triplets
|
|
|
|
can be shown using `--stp` option. A race condition of OpenMP multithreading
|
|
|
|
is the source of the bug. Therefore, if it occurs, the same calculation comes
|
|
|
|
up with the different thermal conductivity value in every run time, for whcih
|
|
|
|
it behaves like randomly.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- RTA thermal conductivity with smearing method (`--sigma`) is made to run with
|
|
|
|
smaller memory consumption as similar as tetrahedron method (`--thm`).
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Nov-17-2017: version 1.12.3
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Command option parser of the phonopy tools is replaced from `optparse` to
|
|
|
|
`argparse`.
|
2021-07-22 20:51:20 +08:00
|
|
|
- The filenames used with these options were the positional arguments
|
2021-11-03 08:56:21 +08:00
|
|
|
previously. Now they are the command-line arguments, i.e., filenames have to
|
|
|
|
be put just after the option name like
|
|
|
|
`-f vasprun.xml-001 vasprun.xml-002 ...`.
|
|
|
|
- The names of auxiliary tools (`kdeplot` and `kaccum`) are changed, for which
|
|
|
|
the prefix phono3py- is added to the old names to avoid accidental conflict
|
|
|
|
with other script names already existing under bin directory.
|
2021-07-22 20:51:20 +08:00
|
|
|
- {ref}`sigma_cutoff_option` option was created.
|
|
|
|
|
|
|
|
## Jun-18-2017: version 1.11.13
|
|
|
|
|
|
|
|
- {ref}`normal_umklapp_option` option was made.
|
|
|
|
- Many minor updates: fixing bugs, improving usabilities.
|
|
|
|
- Improve of {ref}`auxiliary_tools_kaccum` and {ref}`auxiliary_tools_kdeplot`.
|
|
|
|
|
|
|
|
## Mar-31-2017: version 1.11.11
|
|
|
|
|
|
|
|
- Abinit code interface is implemented and now under the testing.
|
2021-11-03 08:56:21 +08:00
|
|
|
- Reduction of memory usage in RTA thermal conductivity calculation. This is
|
|
|
|
especially effective for larger unit cell case. Currently combinations with
|
|
|
|
--full_pp, --write_gamma_detail, and --simga(smearing method) are not
|
|
|
|
supported for this. Performance tuning is under going. In some case,
|
|
|
|
computation can be slower than the previous versions.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Feb-9-2017: version 1.11.9
|
|
|
|
|
|
|
|
- This version works coupled with phonopy-1.11.8 or later.
|
|
|
|
- CRYSTAL code interface is implemented by Antti J. Karttunen.
|
|
|
|
|
|
|
|
## Dec-14-2016: version 1.11.7
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- This is a maintenance release. This version must be used with phonopy-1.11.6
|
|
|
|
or later.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Nov-27-2016: version 1.11.5
|
|
|
|
|
|
|
|
- `gaccum` is merged to `kaccum`. `gaccum` is removed. See
|
|
|
|
{ref}`auxiliary_tools_kaccum`.
|
|
|
|
- `kdeplot` is added. See {ref}`auxiliary_tools_kdeplot`.
|
|
|
|
|
|
|
|
## Apr-24-2016: version 1.10.9
|
|
|
|
|
|
|
|
- Failure of writing `kappa-mxxx-gx.hdf5` was fixed.
|
|
|
|
|
|
|
|
## Apr-16-2016: version 1.10.7
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- API example is prepared and it is found in `Si` example. No doucment yet.
|
2021-07-22 20:51:20 +08:00
|
|
|
- Si pwscf example was placed in `example-phono3py` directory.
|
|
|
|
- User interface bug fix.
|
|
|
|
|
|
|
|
## Mar-15-2016: version 1.10.5
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Numbering way of phono3py version was just changed (No big updates were made
|
|
|
|
against previous version.) The number is given based on the phonopy version.
|
|
|
|
For example, the harmonic part of phono3py-1.10.5 is based on the code close
|
|
|
|
to phonopy-1.10.4.
|
2021-07-22 20:51:20 +08:00
|
|
|
- Python3 support
|
2021-11-03 08:56:21 +08:00
|
|
|
- For the RTA thermal conductivity calculation mode with using the linear
|
|
|
|
tetrahedron method, only necessary part of phonon-phonon interaction strengh
|
|
|
|
among phonons. This improves lifetime calculation performance, but as the
|
|
|
|
drawback, averaged ph-ph interaction strength can not be given. See
|
|
|
|
{ref}`full_pp_option`.
|
2021-07-22 20:51:20 +08:00
|
|
|
- Pwscf interface ({ref}`calculator_interfaces`)
|
|
|
|
|
|
|
|
## Oct-10-2015: version 0.9.14
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Computational performance tuning for phonon-phonon interaction strength
|
|
|
|
calculation was made by Jonathan Skelton. Depending on systems, but 10-20%
|
|
|
|
performance improvement may be possible.
|
|
|
|
- `--stp` option is created to show numbers of q-point triplets to be
|
|
|
|
calculated. See {ref}`command_options`.
|
|
|
|
- `--write_gamma` and `--read_gamma` support using with `--bi` option. Therefore
|
|
|
|
a thermal conductivity calculation can be distributed over band index, too.
|
|
|
|
This may be useful for the system whose unit cell is large.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Sep-26-2015: version 0.9.13
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Changed so that `--wgp` option writes `grid_address-mxxx.hdf5` instead of
|
|
|
|
`grid_address-mxxx.dat`.
|
2021-07-22 20:51:20 +08:00
|
|
|
- `--write_detailed_gamma` is implemented. See {ref}`command_options`.
|
2021-11-03 08:56:21 +08:00
|
|
|
- When running without setting `--thm` and `--sigma` options, linear tetrahedron
|
|
|
|
method corresponding to `--thm` is used as the default behavior.
|
2021-07-22 20:51:20 +08:00
|
|
|
- `--ise` options is created.
|
|
|
|
|
|
|
|
## Aug-12-2015: version 0.9.12
|
|
|
|
|
|
|
|
- Spglib update to version 1.8.2.1.
|
|
|
|
- Improve computational performance of `kaccum` and `gaccum`.
|
|
|
|
|
|
|
|
## Jun-18-2015: version 0.9.10.1
|
|
|
|
|
|
|
|
- Bug fix of `gcaccum`
|
|
|
|
|
|
|
|
## Jun-17-2015: version 0.9.10
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Fix bug in `kaccum`. When using with `--pa` option, irreducible q-points were
|
|
|
|
incorrectly indexed.
|
|
|
|
- `gaccum` is implemented. `gaccum` is very similar to `kaccum`, but for
|
|
|
|
$\Gamma_\lambda(\omega_\lambda)$.
|
2021-07-22 20:51:20 +08:00
|
|
|
- spglib update.
|
|
|
|
|
|
|
|
## Changes in version 0.9.7
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- The definition of MSPP is modified so as to be averaged ph-ph interaction
|
|
|
|
defined as $P_{\mathbf{q}j}$ in the arXiv manuscript. The key in the kappa
|
|
|
|
hdf5 file is changed from `mspp` to `ave_pp`. The physical unit of
|
|
|
|
$P_{\mathbf{q}j}$ is set to $\text{eV}^2$.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Changes in version 0.9.6
|
|
|
|
|
|
|
|
- Silicon example is put in `example-phono3py` directory.
|
2021-11-03 08:56:21 +08:00
|
|
|
- Accumulated lattice thermal conductivity is calculated by `kaccum` script.
|
2021-07-22 20:51:20 +08:00
|
|
|
- JDOS output format was changed.
|
|
|
|
|
|
|
|
## Changes in version 0.9.5
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- In `kappa-xxx.hdf5` file, `heat_capacity` format was changed from
|
|
|
|
`(irreducible q-point, temperature, phonon band)` to
|
|
|
|
`(temperature, irreducible q-point, phonon band)`. For `gamma`, previous
|
|
|
|
document was wrong in the array shape. It is
|
2021-07-22 20:51:20 +08:00
|
|
|
`(temperature, irreducible q-point, phonon band)`
|
|
|
|
|
|
|
|
## Changes in version 0.9.4
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- The option of `--cutoff_mfp` is renamed to `--boundary_mfp` and now it's on
|
|
|
|
the document.
|
|
|
|
- Detailed contribution of `kappa` at each **q**-point and phonon mode is output
|
|
|
|
to .hdf5 with the keyword `mode_kappa`.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Changes in version 0.8.11
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- A new option of `--cutoff_mfp` for including effective boundary mean free
|
|
|
|
path.
|
2021-07-22 20:51:20 +08:00
|
|
|
- The option name `--cutfc3` is changed to `--cutoff_fc3`.
|
|
|
|
- The option name `--cutpair` is changed to `--cutoff_pair`.
|
|
|
|
- A new option `--ga` is created.
|
|
|
|
- Fix spectrum plot of joint dos and imaginary part of self energy
|
|
|
|
|
|
|
|
## Changes in version 0.8.10
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Different supercell size of fc2 from fc3 can be specified using `--dim_fc2`
|
|
|
|
option.
|
|
|
|
- `--isotope` option is implemented. This is used instead of `--mass_variances`
|
|
|
|
option without specifying the values. Mass variance parameters are read from
|
|
|
|
database.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Changes in version 0.8.2
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Phono3py python interface is rewritten and a lot of changes are introduced.
|
|
|
|
- `FORCES_SECOND` and `FORCES_THIRD` are no more used. Instead just one file of
|
|
|
|
`FORCES_FC3` is used. Now `FORCES_FC3` is generated by `--cf3` option and the
|
|
|
|
backward compatibility is simple:
|
|
|
|
`cat FORCES_SECOND FORCES_THIRD > FORCES_FC3`.
|
|
|
|
- `--multiple_sigmas` is removed. The same behavior is achieved by `--sigma`.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Changes in version 0.8.0
|
|
|
|
|
|
|
|
- `--q_direction` didn't work. Fix it.
|
2021-11-03 08:56:21 +08:00
|
|
|
- Implementation of tetrahedron method whcih is activated by `--thm`.
|
2021-07-22 20:51:20 +08:00
|
|
|
- Grid addresses are written out by `--wgp` option.
|
|
|
|
|
|
|
|
## Changes in version 0.7.6
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- Cut-off distance for fc3 is implemented. This is activated by `--cutfc3`
|
|
|
|
option. FC3 elements where any atomic pair has larger distance than cut-off
|
|
|
|
distance are set zero.
|
|
|
|
- `--cutpair` works only when creating displacements. The cut-off pair distance
|
|
|
|
is written into `disp_fc3.yaml` and FC3 is created from `FORCES_THIRD` with
|
|
|
|
this information. Usually sets of pair displacements are more redundant than
|
|
|
|
that needed for creating fc3 if index permutation symmetry is considered.
|
|
|
|
Therefore using index permutation symmetry, some elements of fc3 can be
|
|
|
|
recovered even if some of supercell force calculations are missing. In
|
|
|
|
paticular, all pair distances among triplet atoms are larger than cutoff pair
|
|
|
|
distance, any fc3 elements are not recovered, i.e., the element will be zero.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Changes in version 0.7.2
|
|
|
|
|
|
|
|
- Default displacement distance is changed to 0.03.
|
|
|
|
- Files names of displacement supercells now have 5 digits numbering,
|
|
|
|
`POSCAR-xxxxx`.
|
2021-11-03 08:56:21 +08:00
|
|
|
- Cutoff distance between pair displacements is implemented. This is triggered
|
|
|
|
by `--cutpair` option. This option works only for calculating atomic forces in
|
|
|
|
supercells with configurations of pairs of displacements.
|
2021-07-22 20:51:20 +08:00
|
|
|
|
|
|
|
## Changes in version 0.7.1
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- It is changed to sampling q-points in Brillouin zone. Previously q-points are
|
|
|
|
sampled in reciprocal primitive lattice. Usually this change affects very
|
|
|
|
little to the result.
|
|
|
|
- q-points of phonon triplets are more carefully sampled when a q-point is on
|
|
|
|
Brillouin zone boundary. Usually this change affects very little to the
|
|
|
|
result.
|
2021-07-22 20:51:20 +08:00
|
|
|
- Isotope effect to thermal conductivity is included.
|
|
|
|
|
|
|
|
## Changes in version 0.6.0
|
|
|
|
|
2021-11-03 08:56:21 +08:00
|
|
|
- `disp.yaml` is renamed to `disp_fc3.yaml`. Old calculations with `disp.yaml`
|
|
|
|
can be used without any problem just by changing the file name.
|
|
|
|
- Group velocity is calculated from analytical derivative of dynamical matrix.
|
|
|
|
- Group velocities at degenerate phonon modes are better handled. This improves
|
|
|
|
the accuracy of group velocity and thus for thermal conductivity.
|
|
|
|
- Re-implementation of third-order force constants calculation from supercell
|
|
|
|
forces, which makes the calculation much faster
|
|
|
|
- When any phonon of triplets can be on the Brillouin zone boundary, i.e., when
|
|
|
|
a mesh number is an even number, it is more carefully treated.
|