If you want the program to calculate the gradient of the energy with respect to nuclear displacements you should add the Gradients keyword. If the SelectedAtoms key is present, only the gradient of the selected atoms will be evaluated, and the rest set to zero.
References
Details about the theory of the analytical gradients within the BAND program can be found in the work of Kadantsev and coworkers [19]
Key to control the automatic geometry optimization.
Gradients
oldio {0 | 1}
End
oldio: There are two slightly different implementations. The oldio=1 implementation has a better scaling behaviour for large systems, although it can be a bit slower for small ones. When used with MetaGGAs oldio=1 is required.(default = 1)
The user rarely needs to specify this key as it is automatically added for geometry optimizations and frequency runs.
This options honors the SelectedAtoms key, in which case only the forces will be calculated for the selected atoms.
