To show the module in action, I have attached the band structure of graphite, generated with the following script:
from ATK.KohnSham import *
from bandstructure import *
route = RouteInBrillouinZone('Hexagonal')
route.setRoute('KGMKHALH')
scf = restoreSelfConsistentCalculation ('graphite.nc')
bs = calculateBandStructure(scf,route,40)
plot_params = {
'plot_color' : 'b',
'plot_symbol' : '-',
'ylabel' : 'Energy (eV)',
'grid' : True,
'title' : 'Band structure of graphite',
'image_filename' : 'graphite_bandstructure.png',
'ymin' : -20,
'ymax' : 10,
}
bs.plot(**plot_params)
The calculation was done with DZP and 5x5x5 k-points (just as a demonstration).