Relativistic Effects

Relativistic effects are treated with the accurate and efficient ZORA approach [17, 18], controlled by the Relativistic keyword. Relativistic effects are negligible for light atoms, but grow to dramatic changes for heavy elements. A rule of thumb is: Relativistic effects are quite small at row 4, but very large at row 6 (and later).

Relativistic [None|ZORA|ZORA Spin]

This key instructs BAND to take relativistic effects into account. (Default: none)

None
No relativistic effects
ZORA
Scalar relativistic ZORA. This option comes at very little cost.
ZORA Spin
Spin-orbit coupled ZORA. This is the best level of theory, but it is more (4-8 times) expensive than a normal calculations. Spin-orbit effects are generally quite small, unless there are very heavy atoms in your system, especially with p valence electrons (like Pb). See also the SpinOrbitMagnetization key.