Changelog bug-fixes ADF 2010

ADF version 2010 subreleases

r30248: bug fix ADF QM/MM: energy convergence criterion NEWQMMM

The energy convergence criterion n the NEWQMMM part of QM/MM could become way too small.

r30242: bugfix ReaxFF NPT calculations

Another bug in NPT calculation has been fixed that was causing the system to explode in certain situations.

r30235: bugfix ReaxFF NPT calculations

A bug in calculation of lone pair energy and forces has been fixed. This bug appeared only when running in parallel on more than one processor and only with icpres=1 or in NPT calculations.

r29659: bug fix importing cif files

Some cif files contain an extra data block without atomic information. These are now skipped. Also the use of capitals in the operators is now allowed.

r29521: Bugfix ribbon display for proteins when atom order changes (for example by saving QMMM jobs)

The bug is only in the display of the ribbons, the saved .adf and .run files are fine.

r29499: 64-bit Mac version (macintel64) now runs on 10.6 and 10.7 (Lion), 32-bit Mac version on 10.5 and 10.6

This fixes running in parallel on Lion, provided the 64 bit version is used.

r29427: Fix handling periodicity, could breadk ADFview for non-periodic systems

r29352: For SCRF calculations force use of NOSYM

r29347: Quild geometry convergence units in ADFinput fixed

Quild expects some criterea (step size, convergence) using Bohr, not Angstroms as ADFinput showed.

r29260: Fix display of NLMOs and NBOs in ADFview

r29256: Enable analytical frequencies with Grimme D3 functionals

r29092: Bugfix ADFinput; improver handling of PDB files and Amber types

Now terminals are recognized even when non standard structures are used. And the determination of Amber types has been improved.

r29065: Bugfix ADFinput: MM region was always fixed in a QMMM calculation, not respecting the users choice

r28792: ADFinput: change name of ML3 Square Trigonal structures to ML3 Trigonal Planar

r28709: Band: hang bug with COSMO solved with conjugate gradients

r28607: bug fix ADF: dependency key and spin-orbit coupling

The use of the DEPENDENCY key could give incorrect results, especially in case of hybrids and negatively charged molecules.

r28600: bug fix ADF: optimizations with both spin-orbit coupling and hybrid functionals

r28489: bug fix ADF: optimizations with MetaGGA functionals

Jobs could stop with error message: sgamma: arg < 0 or sgamma too small. This has been fixed.

r28225: ADF2010.02c released

This release contains a fix for the Windows license code that resolves cases when no license info can be generated on non-English Windows versions

r28224: Bugfix ADFview when corrupt t10 is present (would crash ADFview)

r28153: Bugfix ADFview when handling multiple files

Using ADFview with multiple files (to compare densities and so) was broken.

r28036: Band: crash when performing NMR on more than 10 selected atoms

r28017: ADFspectra normal modes fixed when dummy atoms present

When dummy atoms were present, ADFspectra would display the wrong normal modes.

r28009: Bug fix ADFjobs Report Tool

The second line of the report template did not work properly.

r27891: ADF bug fix making hull for the numerical integration

For certain geometries ADF stopped with a messages like ‘ERROR DETECTED: Boundaries 1. RPNTOU’ or ‘thin planes inconsist 1. HULL33’. These were solved for these particular geometries.

r27735: fix reaxff jobs script for energy minimization

The endmm parameter was formatted such that for values of 10 or bigger reaxff would not properly read it. For smaller values there was no problem.

r27660: bugfix band, crash with large unit cells

Prevent crash with large unit cells. Now it either works or exitst with a decent error message. A better solution is to reduce the number of cells, see the documentation on the Screening key.

r27546: bugfix importing CIF files

In some occasions not all symmetry equivalent atoms were created when importing a CIF file.

r27532: ADF excitations: bug fix in case of hybrids

ADF could crash while calculating excitation energies for a hybrid functional. A different Lapack routine is now used, which calculates all eigenvectors of a submatrix, instead of only a few selected ones. This seem to solve this problem.

r27468: transferintegrals bug fixed

When requesting the calculation of transferintegrals, this input setting was incorrectly also used for the fragment calculations.

r27468: NOSYM fragments in NOSYM fragment analysis run

When you specify symmetry NOSYM in a fragment analysis run, it will be applied to the fragments as well.

r27227: Fix FCF spectra in ADFspectra (did not display)

r27151: ADF2010.02b has been released

r27150: Bugfix band: too many open files

This problem happened especially when doing a geometry optimization with many k points.

r27130: Disable file prefetching in density fitting because it breaks analytical frequency calculations, though very rarely

r27036: Fix strange extra windows when resizing ReaxFFinput on big monitors

r27013: Add Si/O/H ReaxFF force field

r26623: Fix tregime file in ReaxFFinput

The Tregimes sometimes did not work according to some reports due to an empty line in the input. This has been fixed.

r26499: Mopac updated to 11.0.38 (Feb 8, 2011), include PM6-DH+

r26478: Bugfix ADF: in orthogonalization use of shared memory sometimes failed

Solved an error like: LOWDIN is not a lin. comb. of ETAs. CCETA.

r26467: Bugfix ADFview: export of Cube files sometimes failed.

r26431: Bugfix ADF: scaled ZORA energy correction could produce NaN

The scaled ZORA energy correction is only useful in case of two calculations in which the only difference in the calculation is the electron configuration. In practice it is useful only for core excitation energy calculations.

r26400: ADF excitations: amount of stack size used has been reduced

r26382: Bugfix NMR chemical shielding in case of hybrids and use of symmetry

The NMR calculation could stop with an error like: ERROR DETECTED: OVERLAPPING RANGES OF FIT A1-COMBS. This has been fixed.

r26333: Bugfix ADFspectra: MCD C term was incorrectly displayed

r26322: Bugfix ADFview: saving cube files produced incorrect error message

Previously it did work, but a warning would be shown that it did not work.

r26017: Bugfix ADF energy decomposition in case of unrestricted fragments

There was a bug in case of unrestricted FRAGOCCUPATIONS, where the molecule is spin-restricted.

r25985: Mac distribution fixed

ADFLaunch was not working properly, and MKL libraries were not included.

r25966: Bugfix BANDinput: step parameter for a frequencies calculation was ignored

r25895: ADF2010.02 release: ReaxFF and MOPAC included

r25655: diatomics dftbparams: possibility to use sum of fragment potentials

r25593: diatomics dftbparams: increase speed

r25528: Bugfix ADFmovie reading Quild result files

r25451: Bugfix BAND: rare error with centrn

Very occasionally an internal error in the routine centrn occurred.

r25451: Bugfix NBO analysis spin-spin couplings

Users might interpret faulty data from an unintended analysis of the PSO mechanism.

r25369: ReaxFFinput needs its own license now

r25363: Setting Bond orders via Bonds menu might fail in GUI

r25288: ADF2010 for SGI Altix and SGI Altix ICE has been released.

r25273: ADF2010 for IBM AIX has been released.

r25170: Add example for polarizabilities icw spin-orbit coupling

r25033: Bugfix check for update via ADF-GUI, was a windows-only bug

r25019: Bugfix BAND: memory allocation issues

Band used to allocate too much memory in the subroutine NucGradRho (for non meta-GGA calculations). Also during a normal calculation too much memory was allocated on the stack, which could lead to crashes on some platforms.

r25006: Bugfix COSMO: predefined epsilon for solvent Trifluoroacetic Acid changed to 8.55

r24992: Bugfix adfjobs: making directories resulted in crash when directories where filtered away

r24988: Option to use sparkles for Mopac added

r24942: Bugfix BAND: Check the frozen core and file unit issue

Band should always check whether the core-core overlap matrix is approximately the unit matrix. This was not always done. Also fixed a problem with too many open files.

r24914: Bugfix BANDinput: selecting atoms could lead to crash

r24888: Bugfix NMR: chemical shielding for unscaled ZORA orbitals icw hybrids was incorrect

r24843: Bugfix ADFinput: non-relativistic QZ4P fit type was not found

r24828: Mouse interaction with molecule (selection and creation of atoms, pop-up menu) improved

Sometimes interaction was behaving seemingly erratic, mainly caused by being too sensitive to mouse movements.

r24796: BugFix ADF: restart geometry optimization

r24779: Add button to get ReaxFF restart points in ReaxFFinput

r24774: Add ReaxFF force fields, and an info button in ReaxFFinput to get descriptions for them

r24762: Bugfix ADFspectra: offset problems after unit change fixed

r24746: Bugfix ADFspectra: with NMR spectra peaks could be out of view when starting

r24739: ADF2010.01 released