Representation, Results

BAND cohesive energies are (by default) with respect to spin-restricted atoms. This has been different in BAND0.5; it was changed in a later version, but not stated correctly in the manual.

Energies in Linear Transit path points (ADF) included Hamiltonian terms that the user did not specify on input (in particular: relativistic). This has been changed.

ASCII output files can be generated with MOL and/or MOPAC and/or XYZ style coordinates, see the new FILE key.

The ADF logfile contains lists of Cartesian coordinates (not in a single point run). The number of displayed digits has been extended from 4 to 6 (to better preserve symmetry properties). Internal (Z-matrix) coordinates are now displayed also in the logfile if a Z-matrix structure has been given in the input file.