Dear developers, The AtomicCoordinatesOrigin section in the FDF file does not seem to behave according to the specifications in the manual. The manual says:
"AtomicCoordinatesOrigin (data block): Vector specifying a rigid shift to apply to the atomic coordinates, given in the same format and units as these ." However, in my calculations, although I specified "AtomicCoordinatesFormat NotScaledCartesianAng", the AtomicCoordinatesOrigin was taken to be in Bohr radii rather than Ångströms, giving a different shift than expected. I find this particularly surprising since in SIESTA 1.1 AtomicCoordinatesOrigin was always properly understood to be in Ångströms. David Strubbe Physics Dept., UC Berkeley
