David:
This has been fixed and will be part of a fix-release soon. In the
meantime, you can donwload a fixed version from:
http://fisica.ehu.es/ag/siesta-extra/issues.html
Best regards,
Alberto
On 6/22/07, David Strubbe <[EMAIL PROTECTED]> wrote:
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
