Hi, Nordland
Thank you for the script, but i still have a question in the last two line of the GaN.py
bands = calculateEnergyBands(scf,[(0.0,0.0,0.0)])
print '# Strain = %s Band gap = %s'%(ezz, bands.band(8)[0] - bands.band(7)[0])
how do you know that the gap is between bands.band( 8 )[0] - bands.band(7)[0], should we do some bandstruture before to define the position of the VBM (bands.band(7)[0]) and CBM (bands.band( 8 )[0])?
Moderator edit: placed code in (code) to avoid sunglasses (bb code eight) 8) 8 ) :)