Dear developers,
here is a bug that I've encountered with optical calculation.
I have a charged system:
Total number of electrons: 7248.000000
Total ionic charge: 7300.000000
I specify Optical.NumberOfBands 3628
but obtain an error
Optical: You need include at least 3650
Optical: bands for the occupied states,
Optical: and some excited states
Optical: No calculation performed
i.e. the program takes Total ionic charge as a determining factor
whereas it should take Total number of electrons.
This applies to siesta-3.1-pl9, not sure whether it was fixed in pl11.
Sincerely,
Alexander
