castep-dispersion
CASTEP post processing for plotting bandstructures and phonon dispersions
Science Score: 54.0%
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Repository
CASTEP post processing for plotting bandstructures and phonon dispersions
Basic Info
- Host: GitHub
- Owner: zachary-hawk
- License: mit
- Language: Python
- Default Branch: main
- Size: 39.1 KB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 1
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
dispersion.py
CASTEP post processing for plotting bandstructures and phonon dispersions
Installation
This package is installable through pip via GitHub:
pip install git+https://github.com/zachary-hawk/dispersion.py.git
General Usage
For basic usage, dispersion.py can be called from the commandline to plot bandstructures:
dispersion.py <seed>
where <seed> is the CASTEP seed. This will read the <seed>.cell and <seed>.bands files to plot a bandstructure.
If instead a phonon dispersion is required, use the --phonon flag
dispersion.py <seed> --phonon
Phonon dispersion and bandstructure figures can both be customised using the same flags, e.g.--multi and --fig for multicoloured lines and figure captions respectively.
dispersion.py can also be used to format a SPECTRAL_KPOINT_PATH to be included in your <seed>.cell file. If you do not know which path to use, one can be automatically generated using the crystal symmetry and Atomic Simulation Environment (ASE):
dispersion.py <seed> --path
or if you have a path in mind, you can specify it using the Brillouin zone labels, e.g.:
dispersion.py <seed> --path W G X W L G
Advanced Bandstructure Plotting
Here are some other more advanced options for plotting bandstructures.
Spin Orbit Coupling
It is sometimes required that calculations are performed with and without SOC, and it is often useful to compare these bandstructures, using the --soc flag allows you to overlay another set of bands onto the original. You must have the bands file from a SOC calculation in the same directory, <soc-seed>.bands, and can be plotted by:
dispersion.py <seed> --soc <soc-seed>
It is important to note that the two calculations must have been performed on the same cell.
Density of States
It is possible to plot a DOS along the righthand side of a bandstructure using the output datafile of an OPTADOS calculation:
dispersion.py <seed> --dos <optados file>.dat
Multiple DOS can be plotted by providing multiple data files. As above, it is important the DOS and the bandstructure are from the same unit cell as there is no automatic way of checking.
Projected Density of States
dispersion.py is able to read CASTEP <seed>.pdos_bin files that contain the projections of the wavefunction onto the atomic orbitals. This can be used to colour the bands in the bandstructure by their orbital character:
dispersion.py <seed> --pdos
Owner
- Name: Zachary Hawkhead
- Login: zachary-hawk
- Kind: user
- Repositories: 4
- Profile: https://github.com/zachary-hawk
I am a PhD student at the University of Durham working in theoretical condensed matter physics.
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this software, please cite it as below." authors: - family-names: Hawkhead given-names: Zachary orcid: https://orcid.org/0000-0001-6263-5237 title: "dispersion.py: A CASTEP tool for plotting bands tructures and phonon dispersions" version: 2.0.4 date-released: 2022-5-3 url: https://github.com/zachary-hawk/dispersion.py/
GitHub Events
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Last synced: about 3 years ago
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- Total Commits: 10
- Total Committers: 3
- Avg Commits per committer: 3.333
- Development Distribution Score (DDS): 0.4
Top Committers
| Name | Commits | |
|---|---|---|
| Zachary Hawkhead | 4****k@u****m | 6 |
| Zachary Hawkhead | s****3@c****k | 2 |
| Zachary Hawkhead | z****d@d****k | 2 |
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Packages
- Total packages: 1
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Total downloads:
- pypi 33 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 16
- Total maintainers: 1
pypi.org: castep-dispersion
CASTEP utility for plotting band structures and phonon dispersions.
- Homepage: https://github.com/zachary-hawk/dispersion.py.git
- Documentation: https://castep-dispersion.readthedocs.io/
- License: MIT
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Latest release: 1.0.16
published over 4 years ago
Rankings
Maintainers (1)
Dependencies
- argparse *
- ase >=3.18.1
- matplotlib *
- numpy *