https://github.com/nicorenaud/pyband
Band structure calculations for large systems
https://github.com/nicorenaud/pyband
band-structure extended-huckel solid-state-physics
Last synced: 11 months ago
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Band structure calculations for large systems
- Host: GitHub
- URL: https://github.com/nicorenaud/pyband
- Owner: NicoRenaud
- Created: 2017-01-11T16:59:00.000Z (about 9 years ago)
- Default Branch: master
- Last Pushed: 2018-01-05T10:28:10.000Z (about 8 years ago)
- Last Synced: 2025-02-15T14:59:26.795Z (12 months ago)
- Topics: band-structure, extended-huckel, solid-state-physics
- Language: Python
- Homepage:
- Size: 415 KB
- Stars: 1
- Watchers: 1
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# pyBand
Band Structure Calculations with Extended Huckel
## Installation
To install pyBand, clone the repository in a local folder and cd into it
Then use pip to install the module
```
pip install ./
```
## Example : graphene
To compute the band structure of graphene you need two files. An input file describing the system and the K-points you want and anotherfile containing the Huckel parameters. The input file here looks like
```
TITLE graphene
ATOMS
C 0.0 0.00 0.00
C 1.23 0.71 0.00
END
LATTICE
1.23 -2.130422493309719
1.23 2.130422493309719
END
KMESH 50
BZPATH
-0.66 0.33 0.
0.00 0.00 0.
0.50 0.00 0.0
-0.66 0.33 0.
END
```
We here specify the atom types and positions, the lattice vectors, the number of k-points, and the path in Brillouin zone. To computation of the band structure is then done following
```python
import pyBand
# create the class instance
bs = pyBand.BandStructure('graphene.in','parameters')
# compute the electronic structure of the system
bs.electronic_structure()
# compute the bands
bs.compute_bands()
# pickle the results
bs.pickle()
# plot the bands
bs.plot_bands()
```
This will produce the following figure
