| Name | symWannier JSON |
| Version |
1.1.0
JSON |
| download |
| home_page | None |
| Summary | A python package for computing symmetry adapted Wannier functions with irreducible BZ |
| upload_time | 2025-07-10 06:25:41 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | None |
| license | GPLv2 |
| keywords |
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| bugtrack_url |
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No requirements were recorded.
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# symWannier
A collection of codes to construct Wannier functions using crystal symmetry.
By using this package, users only need to calculate the wave functions, overlap matrices (Mmn), and projection matrices (Amn) in the irreducible Brillouin zone (IBZ).
Mmn and Amn files for the full Brillouin zone, required by the [wannier90](http://www.wannier.org/) package, can be generated using the symmetry information.
Users can also use the Python scripts included in this package to construct maximally-localized Wannier functions.
There is an option to calculate symmetry-adapted Wannier functions.
## Installation
First, please download the scripts:
```
git clone git@github.com:wannier-utils-dev/symWannier.git
```
Then, install the package using pyproject.toml.
This can be done with pip inside the cloned directory:
```
pip install .
```
## IBZ calculation using wannier90
Run SCF and NSCF calculations to obtain wave functions in the irreducible Brillouin zone (IBZ).
```
pw.x < scf.in
pw.x < nscf.in
```
In the NSCF calculation, k-points should be generated automatically as
```
K_POINTS {automatic}
8 8 8 0 0 0
```
Prepare prefix.win and generate prefix.nnkp. You can use the same prefix.win that is used in the original wannier90 calculation.
```
wannier90.x -pp prefix
```
Run pw2wannier90.x with ```irr_bz = .true.``` to compute prefix.immn, prefix.iamn, prefix.ieig. Symmetry infomation is stored in prefix.isym.
Note: Quantum ESPRESSO version 7.3 or later is required for this step.
```
pw2wannier90.x < pw2wan.in
```
Calculate Mmn, Amn and Eig in the full BZ using ```expand_wannier_inputs.py```.
```
symwannier expand prefix
```
Run wannier90 as usual.
```
wannier90.x prefix
```
There are sample input and script files, in examples/Cu and examples/Fe.
## Symmetry adapted Wannier functions
Once prefix.immn, prefix.iamn, prefix.ieig, and prefix.isym are obtained, you can construct Wannier functions as follows.
```
symwannier wannierize -s prefix
```
To construct symmetry-adapted Wannier functions, use the "-S" option instead of "-s".
```
symwannier wannierize -S prefix
```
## Paper
For more information, please see
[T. Koretsune, Comp. Phys. Comm. 285 108645 (2023).](https://doi.org/10.1016/j.cpc.2022.108645)
We hope that you cite this reference when you publish the results using this code.
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"description": "# symWannier\n\nA collection of codes to construct Wannier functions using crystal symmetry.\nBy using this package, users only need to calculate the wave functions, overlap matrices (Mmn), and projection matrices (Amn) in the irreducible Brillouin zone (IBZ).\nMmn and Amn files for the full Brillouin zone, required by the [wannier90](http://www.wannier.org/) package, can be generated using the symmetry information.\nUsers can also use the Python scripts included in this package to construct maximally-localized Wannier functions.\nThere is an option to calculate symmetry-adapted Wannier functions.\n\n## Installation\n\nFirst, please download the scripts:\n```\ngit clone git@github.com:wannier-utils-dev/symWannier.git\n```\n\nThen, install the package using pyproject.toml.\nThis can be done with pip inside the cloned directory:\n\n```\npip install .\n```\n\n## IBZ calculation using wannier90\n\nRun SCF and NSCF calculations to obtain wave functions in the irreducible Brillouin zone (IBZ).\n```\npw.x < scf.in\npw.x < nscf.in\n```\n\nIn the NSCF calculation, k-points should be generated automatically as\n```\nK_POINTS {automatic}\n8 8 8 0 0 0\n```\n\nPrepare prefix.win and generate prefix.nnkp. You can use the same prefix.win that is used in the original wannier90 calculation.\n```\nwannier90.x -pp prefix\n```\n\nRun pw2wannier90.x with ```irr_bz = .true.``` to compute prefix.immn, prefix.iamn, prefix.ieig. Symmetry infomation is stored in prefix.isym.\n\nNote: Quantum ESPRESSO version 7.3 or later is required for this step.\n```\npw2wannier90.x < pw2wan.in\n```\n\nCalculate Mmn, Amn and Eig in the full BZ using ```expand_wannier_inputs.py```.\n```\nsymwannier expand prefix\n```\n\nRun wannier90 as usual.\n```\nwannier90.x prefix\n```\n\nThere are sample input and script files, in examples/Cu and examples/Fe.\n\n\n## Symmetry adapted Wannier functions\n\nOnce prefix.immn, prefix.iamn, prefix.ieig, and prefix.isym are obtained, you can construct Wannier functions as follows.\n```\nsymwannier wannierize -s prefix\n```\nTo construct symmetry-adapted Wannier functions, use the \"-S\" option instead of \"-s\".\n```\nsymwannier wannierize -S prefix\n```\n\n\n## Paper\n\nFor more information, please see\n[T. Koretsune, Comp. Phys. Comm. 285 108645 (2023).](https://doi.org/10.1016/j.cpc.2022.108645)\n\nWe hope that you cite this reference when you publish the results using this code.\n\n",
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