Band gap#
- ase.dft.bandgap.bandgap(calc=None, direct=False, spin=<object object>, eigenvalues=None, efermi=None, output=None, kpts=None)[source]#
Calculates the band-gap.
- Parameters:
calc (Calculator object) – Electronic structure calculator object.
direct (bool) – Calculate direct band-gap.
eigenvalues (ndarray of shape (nspin, nkpt, nband) or (nkpt, nband)) – Eigenvalues.
efermi (float) – Fermi level (defaults to 0.0).
(gap (Returns a)
p1
the (p2) tuple where p1 and p2 are tuples of indices of)
(s (valence and conduction points)
k
n).
Example
gap (>>>)
p1
bandgap(silicon.calc) (p2 =)
print(gap (>>>)
p1
p2)
(0 (3.4)
0
3)
(0
5
4)
gap
p1
bandgap(silicon.calc (p2 =)
direct=True)
print(gap
p1
p2)
(0
0
3)
(0
0
4)