ADF version 2006.01 subreleases

2006.01d (March 9, 2007)

All programs

  • Fixed an issue when Windows- or Mac-style end-of-line characters in the license file triggered a 'LICENSE CURRUPT' message

ADF

  • Bugfix: workaround for XLF compiler bug causing ADF to crash in the gradients code on IBM machines.
  • Bugfix: analytical calculation of frequencies in combination with ZORA and frozen cores.
  • Bugfix: geometry update for some orientations in the Nudged Elastic Band code.
  • Bugfix: sometimes basis key looked for larger basis sets even when it was not necessary.
  • Bugfix: SO analysis printing occupation number.

ADF-GUI

  • Bugfix: On most windows machines, transfer of coordinates from ADFmovie to ADFinput failed.
  • Bugfix: Avoid file permission conflicts on UNIX systems with multiple users using the ADF-GUI.
  • Bugfix: ADFview did not group the pull-down menus for unrestricted fit densities properly.
  • Bugfix: ADFview did not clear the tool to control the position of a plane when the plane was removed.
  • Bugfix: ADFview created a file lastjob, needed only for debugging. This could lead to permissions problems.
  • Bugfix: ADFinput created a job script that did not properly use the local nodeinfo file for PVM runs.
  • Bugfix: ADFinput restore default atom properties did restore the properties for some atoms only.
  • Bugfix: COSMO default surface changed into Esurf (SES), was Klamt.

2006.01b (September 20, 2006)

Running in parallel

  • Fixed a bug in parallel mmul routines causing them to run serially for very large matrices.
  • NSCM is now by default the number of CPUs (cores) in the machine, unless set explicitly by the user.

ADF

  • Bugfix: treat atom numbers in the NUC input keyword of the AnalyticalFreq block in the input order
    instead of internal
  • Bugfix: ignore restart data in analytical frequencies when doing them after geometry optimization
  • Fix stack issues causing ADF to crash on Windows when performing large TDDFT calculations.
  • Fix stack issues causing ADF to crash on Macintosh G5 with large calculations.
  • Fixed bug in the printed CI-NEB output: in the final table, the order of atoms does not match the
    coordinates.
  • Fixed a bug in the Nudged Elastic Band (NEB) restart code.
  • Fixed DZ/Ni_d9 all electron basis set for Ni, added 3P STOs in basis set.
  • Bugfix in ScanFrequenciesModule related to Raman calculations.

CPL

  • Fixed a bug for NMR spin-spin couplings in case the DSO or PSO term is calculated for more
    than 1 perturbing atom.

ADF-GUI

  • Link the GUI with static TclTk libraries on pentium64_linux.
    Fixes the 'error while loading shared libraries: libtk8.4.so: cannot open shared object file' error.
  • Force OpenGL library to use indirect rendering (LIBGL_ALWAYS_INDIRECT)
    when required. This makes using the ADF-GUI with ssh more robust.
    Fixes on some platforms the 'Could not bind to surface' error.
  • ADFlevels: Save Postscript command fixed.
  • ADFview: transparent surfaces are rendered much better (no 'inside-out artefacts')

BAND-GUI

  • Link the GUI with static TclTk libraries on pentium64_linux.
    Fixes the 'error while loading shared libraries: libtk8.4.so: cannot open shared object file' error.
  • Force OpenGL library to use indirect rendering (LIBGL_ALWAYS_INDIRECT)
    when required. This makes using the BAND-GUI with ssh more robust.
    Fixes on some platforms the 'Could not bind to surface' error.

2006.01 (July 04, 2006)

Initial release. See the Changes in ADF2006.01 document for details.

 

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