def view(self):
if self.type == 'nc':
view(self.data)
elif self.type == 'gau':
view(Atoms(numbers = self.data.atomnos, positions = self.data.atomcoords[-1]))
# Find maximum distance in all dimensions and factor by 2
xx, yy, zz = zip(*nn)
cellSize = [2*(max(xx)+2), 2*(max(yy)+2), 2*(max(zz)+2)]
gatoms.set_cell(cellSize)
gatoms.center()
# Now view to check cell
#view(gatoms)
# Now set up the Jacapo calculator for gatoms
calc = Jacapo(atoms = gatoms,
pw = 300,
kpts = (1,1,1),
nc = gauNC,
ft = 0.01)
gatoms.set_calculator(calc)
view(gatoms)
nBands = int(calc.get_valence() * 0.65 + 4)
calc.set_nbands(nBands)
calc.write_nc(nc = gauNC)
print 'Conversion complete.'