Miscellaneous

Relativistic ADF calculations require preparatory DIRAC calculations for the involved atoms, to create a TAPE12 file with relativistic potentials. Contrary to ADF2.3 you must now also run DIRAC for atoms that don't have a frozen core at all, such as Hydrogen, because the TAPE12 file of the 1999 release contains not only the core potential and density but also the (relativistic) total atomic potential and density. This also implies that the TAPE12 files from release 2.3 must not be used in release 1999.

Moreover, relativistic ADF calculation now must use a relativistic TAPE12 file (prepared with DIRAC). In ADF2.3 you could use a non-relativistic TAPE12 file, or no a priori generated TAPE12 file at all (and get incorrect results) without even a warning from the program.

Default for the input key DIRECTIONALSCREENING (for the BAND code) has been set to 'true'.

Symmetry tolerance default (ADF) was documented as 1e-3 Angstrom, but was implemented as 1e-3 bohr. The documentation reflected the intention and the implementation has accordingly been corrected.