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

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