Changelog bug-fixes ADF Modeling Suite 2016

r56356: ADF2016.108 released

r58066: ADFspectra: XAS oscillation strengths were read incorrectly for certain symmetries.

r57627: BAND: Response (old) bug in frqeng fixed. Moved Delete(gPMatHist) in bandd.f90 to place before properties call to reduce disk usage.

r57559: ADFinput: Fragments panel in BAND could not select runkf files

r57324: ADFinput: now chain results of a job as input to ReaxFF works

It did complain about forcefield files and lattice vectors incorrectly.

r57037: Reaxff: Fixed a bug that would lead to a blowup in long simulations.

r56818: Reaxff: Fixed a bug saving back-translated coordinates to rxkf file

r56606: Bugfix ADFview: now works also if the result file has non-ascii characters in its full pathname

r56294: ADF2016.107 released

r56194: Bugfix ADFinput: search feature did mess up the fonts on some platforms

r56096: Bugfix ADFlevels: Fix a bug where the grosspop of only 1 spin was written to file and displayed in adflevels for unrestricted calculations.

r56024: Reaxff: fixed an important bug for non-orthorombic lattice

There was an error in the calculation of forces (for a non-orthorombic unit cell) in the situation where the lattice parameters were specified in the control but not in the BGF geo file. The users who prepare their input using the GUI should not encounter the bug because ADFinput always saves the lattice parameters in the BGF geo file.

r55926: BAND: Removed memory bottleneck in DOS (Band can now handle larger systems)

r55823: BAND phonon run: too many open files.

r55741: Reaxff: Fixed a bug that would cause spurious reactions near the unit cell edges for non-orthorombic cells.

The bug could only be triggered by using a non-zero value for the range parameter in the control file

r55557: A critical bug has been fixed in MCFFOptimizer: reset unchanged ffield values to their previous values.

Everyone using the MCFFOptimizer should update to the latest version.

r55541: Bugfix ADFinput: CPL input with All H or All C could be wrong after molecule has been editted (atoms deleted and added)

r55533: Bugfix KF: prevent premature eviction of the superindex blocks when huge volumes of data are written.

r55463: Bugfix BAND: option “debug atensor” would stop with error message.

r55352: Bugfix ADFjobs: now ADFjobs should be able to deal with remote hosts that print stuff on stderr when logging in.

Preferably the ssh connection to the remote host should be clean (nothing printed). Some hosts print stuff to stderr, which was causing trouble. Hopefully fixed now.

r55308: Bugfix ADFmovie: default units etc for plots did not work any more.

r55260: Bugfix ADFview: transparency did have way too many artefacts

r55203: Fixed a deadlock in ADF when restarting from a calculation with a different basis set

r55044: Bugfix ADFinput QMMM: incorrect check for spin and charge has been removed

Only the warning generated was misleading, this has no effect on the actual run script.

r55002: Bugfix ADFspectra: ignore shifts for elements that have not been calculated

In spectra and tables they were visible with a shielding of 9876543210.0, leading to unusable spectra.

r54995: Bugfix ADFinput: if using the All H/C/P options the NMR shifts were sometimes calculated for only part of the atoms

r54991: Bugfix ADFinput: fix incorrect check for NMR calculations

Fixes error message: WARNING: NMR output requested, but no atoms selected for which to calculate NMR shieldings"

r54976: Bugfix ADFspectra: use correct file to show orbitals when plotting multiple spectra.

r54956: Bugfix ADFmovie: issue with displaying lattice info in the graph when the file is not completely loaded.

r54887: Bug with Bader analysis.

The displayed error would be: AIMCriticalPointsModule::ncp too large. It was observed in a bulk calculation (NaCl) with band. It is less likely to affect ADF.

r54871: Fix a bug in the KF subsystem.

r54794: Update TclTk version used in the GUI, hopefully fixing a memory issue with ADFjobs

On MacOS the fonts have been modified due to this change.

r54742: Fix a bug introduced in r54713 for ADF NEB and SCANFREQ calculations.

r54725: Fix reaxff when the order of atom types in the ffield dihedrals and angles sections does not comply with the original reax convention.

The original reax requires that the order of atom indices in the dihedrals section of the ff file complies with the following 2 rules: i(2) ≤ i(3), and i(1) ≤ i(4) if i(2)==i(3). Similarly for angles i(2) must be ≤ i(3). Reaxff will now flip the order of atom types for such angles and dihedrals.

r54713: Improve performance of the KF subsystem

This change should make long reaxff calculations much faster.

r54668: Bugfix ADFinput: using the structure tool could create systems with wrong atom types

r54553: Bugfix ADFinput: basis set changes per element where not sticking any more

r54460: Bugfix ADFinput: BAND properties at nuclei input fixed (the BAND input format changed)

r54360: ADF2016.106 released

r54293: Bugfix for GCMC ReaxFF calculations

The noinsr keyword was working in reverse mode. From now on a value of 1 turns ON noinsr, meaning the species will not insert.

r54291: Bugfix UFF via ADFinput and adfprep: the previous fix (r54266) changed (incorrectly) all uff jobs into SP jobs

This also broke the pre-optimizer

r54266: Bugfix ADFinput: UFF input for Quild fixed in ADFinput

r54208: Bugfix ADF: excitation energies icw singleorbtrans icw fractional occupations

The subkeyword SINGLEORBTRANS in the block key EXCITATIONS, will calculate excitation energies as Kohn-Sham orbital energy differences. It was meant to be working also in case of fractional occupation numbers, this has been fixed now. Workaround for previous ADF2016 releases is to include the keyword KSSPECTRUM.

r54206: Bugfix ADF: avoid deadlock in ScaLAPACK for some processor grid configurations, e.g. 4×24

r54204: Bugfix ADFjobs: Added -m flag to tar command when remotely transfering files to avoid timestamp issue

r54170: Bugfix ADFinput: UFF regions in QUILD should not specify bonds

r54143: Bugfix ADFinput: region dependent basis sets for BAND produced wrong run scripts

The basis files in the run script were pointing to ADF basis sets instead of BAND basis sets.

r54003: Change default number of NEB images in ADFinput to 8

r53983: Bugfix ADFlevels: fixed bug related to displaying SFO Gross Populations

r53978: Bugfix BAND: manual specification of a regular grid (for plotting) would not work

r53900: Bugfix ADF: oldscf optimizations with LibXC functionals would crash

r53861: Bugfix ADFinput: Saving a BAND fragment calculation where an atom was periodically bonded to itself would crash

r53846: Bugfix calculation of aromaticity index for rings

r53817: Bugfix Grimme3 dispersion with ghost atoms (for example in BSSE)

r53799: Bugfix ADFjobs report: make it work with other result files than t21 (like runkf and rkf)

r53775: Bugfix ADFview: for contour plots the color map was not updated properly with the scalar range

r53746: Bugfix ADFinput: reading PDB files with large coordinates (and thus no space between xyz coordinates) was failing

r53667: Bugfix ADFinput: atom coordinate conversion for ReaxFF non-orthogonal cells was done after creating the run script

r53608: Bugfix ADF: CVnDFT.

Sevaral bugs were fixed in CVnDFT. CVnDFT icw GGA’s was not working. The CV_DFT and SCF_CV_DFT methods gave incorrect numbers. ALLPOINTS was required for calculations that use symmetry, now automatically set in case of CVnDFT. EXACTDENSITY was required for precision reasons, now automatically set in case of CVnDFT.

r53583: Bugfix DFTB: Lattice optimization would not work when using only one k-point.

r53560: Bugfix ADFinput: Zmatrix generation could crash ADFinput when atoms were too close (like on top of each other)

r53486: GUI change: when connecting to server fails due to problems reading user.scmd… file, try again a few times

r53461: Bugfix ADFinput: using MD via ASE did not color the notebook menus

r53439: Bugfix ADFview: fix crash when using AIM to display bondpaths, but no bondpaths are present

Fixes error message: can/t read "mins": no such variable by adfview (from ShowBondPaths)

r53437: Bugfix ADFinput: fix crash when imorting PDB files

Fixes error message: expected integer bug got "" from GetResidues

r53411: Bugfix ADFinput: multiple molecule mode fixes


  • If you had more then two molecules (via Edit → New Molecule) only the first two were selectable
  • The periodic info was not updated correctly in the right side panel when switching molecules

The periodicity of the system with multiple molecules could be wrong with 5 or more molecules


r53387: Work around the problem on Linux when reading files from a read-only filesystem which generated a weird file name specification error

r53336: Bugfix ADFinput: importing periodic molecule coordinates from an adf file will now work correctly

r53311: Bugfix ADF: spin-orbit coupled optimizations with RIHartreeFock

r53292: ADF2016.104 released

r53291: Bugfix ADFmovie: avoid crash when someone clicks the play controls with no file loaded

Fixes error message: can't read "tFilename": no such variable

r53287: Bugfix ADFjobs: (try to) avoid problems in ADFjobs when files are present with a leading tilde

Fixes error messages similar to: user ""$blabla.docx" doesn't exist (the ~ was handled as a shortcut for a user name)

r53285: Bugfix ADFinput: add error check when saving the job script

Fixes error messages similar to: couldn't open "(some path)/": no such file or directory

r53280: Bugfix ADFmovie: stability improvement when read ReaxFF result files

Fixes error messages similar to: can't read "tData(0,1,t)": no such element in array

r53268: Bugfix ADFmovie: save movie via FFMPEG was broken when SCM_FFMPEG_ARGS was not defined (introduced in r52364)

r53264: Bugfix ADFview NLMO visualization: TAPE21 files with no NLMO label info would not work

r53250: Bugfix BAND: The relative lengths of (user-defined) paths in the Brillouin zone for band structures were incorrect.

r53246: Bugfix ADFspectra: different molecules (non-conformers) on an sdf file had an issue when displaying modes

r53204: Bugfix ADFmovie: unit conversion did not work

r53198: Bugfix ADF: Fix SCF convergence issues with the (non-default) combination of mixing and DIIS, i.e. without ADIIS

r53192: Bugfix ADFinput: BAND basis file per atom type returned the wrong path

r53173: Bugfix ADFview NBO visualization: TAPE21 files with no NBO label info would not work

r53011: Feature ADFjobs: use SCM_OLD_TRANSFERS to avoid the new tar/gzip transfer method for remote jobs

Some users reported problems when trying to run remote jobs, with tar and/or gzip errors. They have not yet been solved (for most users it just works), but now a fall-back option is present to use the transfer code that was used in ADF2014.

To use that version, define the SCM_OLD_TRANSFERS environment variable. You can do this in your shell startup script or via the GUI preferences (the Environment tab).

r52947: Bugfix ADFinput: fix issue with resizing the screen when using the builder

r52898: Bugfix ADFinput: fragoccupations check when doing a fragmentscalculation will now properly handle an edgecase

r52891: Bugfix ADFinput: make sure the builder (packmol) cmd file lives in the scratch dir

r52870: Bugfix ADFinput: constraints values are now checked to make sure they are real numbers

r52867: Bugfix ADF: ATOMPROPS key did only work for uppercase fragment names

r52800: Bugfix optimizer: make infinite or very long loops less likely when restricting the max Cartesian step

r52777: Bugfix ADFinput: basis info buttons (i) were missing

r52761: Bugfix adfprep: -k did not work for DFTB

r52756: Bugfix ADF: CAMYB3LYP in case alpha+beta is exactly 1

Fixes error similar to: Error GetGammaXCDescriptor: currentRegion out of range

r52742: Bugfix bugfix ADF FDE interaction energies

Bugfix r52715 caused a bug, which was fixed.

r52715: Bugfix ADF FDE interaction energies

The nuclear replusion gave wrong results for more than one frozen fragment.

r52708: Bugfix ADFmovie exporting PDB trajectories

Tthe PDB trajectories for restart were failing when including PDB info.

r52646: ADF2016.103 released

r52645: ADFinput: after starting ADFinput, only switching the method (ADF, BAND,…) does not trigger the Dirty status

r52605: ADFinput: moved the maximum amount of iterations for NEB via ASE to the NEB panel

r52603: Bug-fix in ASE: no longer writing xyz files with scientific notation.

This commit fixed a bug that could happen in NEB or MD calculations with ASE.

r52583: BugFix ADF: unrestricted ETS-NOCV could give a kfread error

r52580: ADFinput: the more commonly used unit eV is now used instead of a.u. for some band response input options

r52572: ADFspectra: when switching atom types in NMR spectra, also update the table below the spectrum

r52542: ADFmovie: make saving .amv files more robust

Fixes error messages similar to: can't read "tData(1,label)": no such element in array

r52536: ADFinput: Berger2014 Kernel now for non-cubic systems too

Check removed in ADFinput

r52497: ADFinput: for LT and ADF-NEB disable use of symmetry by default

r52491: Bugfix ADFjobs: Reset Queue Configuration was broken

Fixes error messages similar to: error copying ".../adf.../bin/ PBS.tid" to "/home/.../.scm_gui/Template- PBS.tid": no such file or directory

r52481: ADFview had trouble reading ADF NEB result files

r52457: Adjustment in ADFinput: symmetry tolerance for Symmol (the star) set to smaller default value

This prevents moleculs like ethane to collapse when trying to symmetrize.

r52455: Bugfix ADFinput: update from result files with reordered atoms might leave ADFinput with wrong data

ADFinput would already warn that the atoms were reordered. For example, atom types, regions, atom lists etc may would be wrong.

In most cases (except ReaxFF) atoms should not be reordered, so it does not happen often.

Now everything is cleared (after a warning) when the data is read from the result file to avoid wrong data.

r52433: Bugfix ADF-GUI: avoid crash when starting modules

r52411: Bugfix BAND: obscure bug in subroutine cntrln

ERROR DETECTED: bug in centrn. This could happen with systems with an angle between the lattice vectors of almost 90 degrees.

r52401: Bugfix ADFview: reorder the field menus (properties combined) as the menus were too long for some users

r52394: Bugfix ADFinput: Coordinates display panel code has been reworked for speed with large systems

r52379: Bugfix ADFview: when using the -batch flag ADFview should not hang on the Save Fields dialog

r52364: Feature ADFmovie: set extra FFMPEG options via SCM_FFMPEG_ARGS

Set the environment variable SCM_FFMPEG_ARGS to the command line options you want to pass to FFMPEG when exporting movies from ADFmovie. ADFmovie will normally only pass -i and -t for looping movies, the extra arguments will be inserted before these.

r52360: Bugfix ADFview: exporting unrestricted densities to cube files produced double (duplicate) cube files

r52347: Bugfix/change ADFinput: fix some unit labels and supercell defaults

In the geometry convergence details panel for BAND the units for convergence and trust radius were incorret, they have been fixed.

The text “Number of (geometry) iterations” has been adjusted to the correct “Maximum numer of iterations” on the geometry convergence details panels for most programs

The default supercell creation is now 2x2x2 (was 5x5x5)

r52338: Change ADF-GUI: number of retries reduced for starting scmd process, generate error message faster (would take more then a minute in case of problems…)

r52330: Bugfix ADF: TD-DFT+TB, sTDA, sTDDFT: calculation of S1/2

Fixed a bug that gave an error message: Calculation of S**(1/2) failed in ATCEval%New.

r52312: Bugfix ADFinput: shift-click in empty space does not clear bond selection any more

r52310: Bugfix ADFinput: snap to default bond lengths fixed for periodic systems

Now bonds accross periodic cell boundaries are ignored (and the user is given a warning in such cases)

r52302: Bugfix ADFjobs: make copy/paste working in queue editing in ADFjobs

r52298: Bugfix ADFspectra: the visualisation style of the molecule should be retained when switching between normal modes

r52287: Bugfix ADFinput: the Gradients key should not be active with any of the normal ADF templates (except ASE MD)

r52284: Feature ADF-GUI for MacOSX: add a Terminal and ShowADFHOMEInFinder command to the Help menu

This should make it easier to locate ADFHOME in the mac distribution (where it is hidden inside a package). The Terminal command in the Help menu will start a new terminal window, with the environment set up for use of the ADF package.

r52280: Bugfix ADF NEB: Termination status is now saved correctly to t21 after a nudged elastic band calculations.

r52277: Bugfix ADFinput: Copy-Paste for periodic systems should not copy inter-cell bonds

Fixes error messages similar to: can't read "mmap(1/1 0 0)": no such element in array

r52273: Bugfix ADF-GUI: reading ADF-NEB results could crash depending on convergence

Fixes error messages similar to: can't read "t21::Geo_Converged(2)": no such element in array

r52267: Bugfix ADFspectra: in VCD spectra with angles it was impossible to zoom in

r52264: Bugfix ADFinput: fix check for frozen cores with some LibXC functionals

r52254: Bugfix ADFview: checking the wireframe checkbox could couse a crash in rare situations

Fixes error messages similar to: Object named:, could not find requested method: GetProperty

r52249: Bugfix ADFinput: Spin and Occupation panel could crash depending on the symmetry of the molecule

Fixes error messages similar to: can't read "gin(occs,1,E1/2,1)": no such element in array

r52246: Bugfix ADF-GUI: speed update of (mainly) style changes for big systems

r52239: Bugfix ADFmovie: catch errors due to malform amv/xmol files

Fixes error message: can't read "x": no such variable

r52212: ADF2016.102 released

r52211: Fix the i-button in the ADFjobs queue editting dialog

r52208: Feature ADFinput: support BAND analytical lattice gradients in ADFinput

r52195: Unload python environment when starting the shipped python

To avoid collisions with other python installations on the system, we now unload PYTHONPATH and PYTHONHOME from the environment when launching the shipped python. This can be disabled in $ADFBIN/startpython, and should be done if the user wishes to use his personal python libraries from within the shipped python stack.

r52190: Fixed a few issues related to ‘Color Atoms By’ and ‘Atom Radius From’ View menu options in the GUI

r52184: Fixed a “Wrong Hessian size” error in the NEB implementation in ADF

r52180: BugFix BandStructure (bzstruct) in Band with MetaGGAs and Hybrids

BandStructure plot in Band can now be used in combination with MetaGGA and Hybrid functionals. Before the bug fix, bzstruct would either produce a wrong band-structure or not work at all in combination with MetaGGAs and Hybrids

r52179: Modified the bin/start script for IntelMPI to make it compatible with Cray XC systems

Now it should be possible to run IntelMPI binaries on Cray systems using the Cray MPT. This has become possible because both IntelMPI (starting from v5.0) and Cray MPT (starting from v7.1.3) are ABI-compatible with MPICH2. To use this compatibility mode it might be necessary to load the cray-mpich-abi module.

r52174: Bugix ADFinput: avoid crash in Align command

Fixes error message: ERROR r3angl: zero vector

r52168: Bugfix ADFmovie: avoid rare crash in tasks

Fixes error message: can't read "tasks(...)": no such element in array

r52166: Bugfix ADFinput: avoid crash in GEOVARS key when saving run script

Fixes error message: can't read "gin(geometry.branch.used)": no such element in array

r52156: Bugfix ADFinput: TZ2P+ basis removed from main panel, still available in basis details

r52142: Bugfix when creating a supercell with ADFinput (for periodic systems)

r52128: Improve stability of the optimizer for molecules with very weak modes such as internal rotations

r52100: Molecular dynamics with ASE: zero total linear and angular momentum. New scripting examples.

After randomizing the initial velocity with a Maxwell-Boltzmann distribution, the total linear and angular momentum is now set to zero (before this fix you could have a non-zero total overall linear and angular momentum). We also added a few scripting examples for PLAMS and ASE.

r52044: Remove a memory leak in dftb that could lead to an out-of-memory condition during a long (MD or optimization) calculation.

r52036: ADFmovie will now also switch to wireframe for SDF files when there are many atoms

r52007: ADFinput handle InChI strings on paste

r52001: Added PLAMS scripting tutorials to the documentation

r51990: ReaxFF/ChemTraYzer: improved generation of 2D molecule pictures

Fixing Errors: "can't read widthstring" and "can't read maxconcentration"

r51975: bugfix ADFjobs: hide MPI_abort errors in error output from users

r51971: bugfix plot: the plot legend will no longer overlap the axis info

r51946: ADFview: fix Select within distance command

Fixes error message: invalid command name "RealDlg"

r51936: ADF-GUI: fixed autolicense issue on Macs

r51925: ADF-GUI: make reading t21 files more robust

For example this avoids errors in the Spin and Occupation panel)

r51901: MacOSX ADF-GUI environment variables changed

If a user defines ADFHOME or so in their shell startup file the ADF-GUI application would use that version insted of the bundled version. That lead to confusion and problems.

Now the shell startup scripts are ignored when starting the ADF-GUI application on MacOSX.

Instead you can make a $HOME/.scmenv file and define the environment in there (using bash shell syntax).

r51889: bugfix ADFinput: make sure a known pre-optimizer is used

Fixes error message: can't read "gin(mm.runtype)": no such element in array, probably caused by preferences from an old ADFinput version

r51883: bugfix ADFspectra: scaling displacements could crash for large systems

r51881: bugfix ADFview: Geometric Info and Info Style menus were broken when viewing multiple molecules.

r51874: bugfix ADFmovie: unnecessary camera resets for SDF files could lead to some visual bugs

r51871: bugfix plot: the font selection list could be too long, this has been replaced with a new font dialog

r51864: bugfix ADFview: changing the isovalue for a multi-ioso surface could crash

Fixes error message: can't read "VTK(id_7,type)": no such element in array

r51859: bugfix ADFspectra: for periodic systems a crash could occur when switching spectra types

Fixes error message: can't read "VTK(wignerseitz.0,ids)": no such element in array

r51856: bugix BANDstructure: avoid crash when dragging while nothing has been loaded yet

Fixes error message: can't read "t21::kuniqu": no such variable

r51843: bugfix ADFspectra: avoid crash when switching from a vibrational spectrum to DOS

r51838: bugfix ADFspectra: avoid crash related to saved ranges

r51832: bugfix ADF: input XES corehole symmetry label recognition

r51824: bugfix ADFjobs: could get in an endless loop with jobs depending upon each other

r51809: bugfix ADFmovie: reading a BAND logfile crashed, introduced by r51522

r51805: ADF: bug fix ETS-NOCV icw hybrids

r51800: Improved analytical lattice gradients in band.

By now symmetry does not need to be disabled. Also sensible defaults have been chosen. Here is an example input

  OptimizeLattice true

  libxc pbe

  LatticeGradients true

   Analytical true

Note that for a GGA one needs to use the libxc key rather than the normal gga key. A speedup of 2-3 is realistic compared to using the default numerical lattice gradients. It does not work for metaGGAs and hybrids.

r51773: Reaxff: revert unintentional change in the bond order cutoffs when searching for torsion angles.

The change was introduced in r39550 (2013) when removing discontinuty in the torsion angles for BO->0

r51762: Double sided numerical differentiation for Phonons (BAND and DFTB)

Using double-sided sided numerical differentiation improves the precision of phonon calculations, and in many cases this solves the negative frequencies issue.

r51753: bugfix BAND: strange results for big 3D systems such as MOFs

Due to a bug strange things could happen for large unit cells. One of the indications would be not so accurate norms for some of the basis functions. In the end a geometry optimization would behave strangely.

r51752: bugfix in OptimizationLoop: geometry optimization could get stuck in an infinite loop.

r51728: bugfix ADFmovie: fixed bond display issue for SDF files

r51721: Fix installation issue on Windows XP

r51692: ADFinput: fix S12G-D3 input generation

r51684: ADF: TD-DFT+TB, sTDA and sTDDFT: restrict SOT space

For excitation energies calculated with the fast approximate methods: TD-DFT+TB, sTDA or sTDDFT, by default the maximum number of the lowest single orbital transitions (SOTs) that are used (which have the lowest orbital energy differences) is restricted, in order to save memory and computation time. For TD-DFT+TB the lowest 100000 SOTs are included by default.

 UseOccVirtNumbers 1 100000

For sTDA or sTDDFT the lowest 10000 are included by default.

 UseOccVirtNumbers 1 10000

One can override this by using a different value for the subkey UseOccVirtNumbers of the key MODIFYEXCITATION.

r51683: ADF excitation energies RS functional LibXC: RS ALDA + HF kernel

For the LibXC range separated (RS) functionals, like CAM-B3LYP, the exchange-correlation kernel used in the excitation energy calculation is approximate. This approximation has been improved to use the RS ALDA + RS exact exchange kernel. (It was using a 100% ALDA + RS exact exchange kernel). Note that this is not the full kernel.

r51680: bugfix BANDstructure: show reciprocal lattice vector button was labelled wrong (reciprocal missing)

r51673: bugfix ADFspectra: change of units now also changes the unit in the table with details

r51670: bugfix ADF: sTDA or sTDDFT icw NOGRIMMEPERTC

The perturbative correction GRIMMEPERTC could not be switched off. Fixed.

r51666: bugfix ADFinput: fix editing of COSMO solvent radii in ADFinput

r51662: bugfix ADFinput: Improvement in identifying and handling POSCAR files

r51658: bugfix ADFinput: Importing a molecule, undoing, and importing again crashed

r51657: bugfix ADFinput: Atom distance display was displayed incorrectly under some circumstances

r51649: bugfix ADF-GUI: labels in the molecule pane (atom names, charges, etc) were not sized properly due to a VTK bug

r51634: bugfix ADFspectra: Trying to open an SDF file without references no longer crashes

r51623: ADF: sTDA or sTDDFT icw range separated functionals

The alpha and beta parameters in Table 1 of a paper by Risthaus et al. Phys. Chem. Chem. Phys. 16, 14408 (2014), should be switched. Thus for CAM-B3LYP use

  GrimmeAlpha 0.9
  GrimmeBeta 1.86
  GrimmeAex 0.38

r51608: bugfix ADFinput: Excitations input was missing the lowest key for methods other then Davidson

r51599: bugfix BANDstructure: showing orbitals when clicking on band was broken

r51596: bugfix ADFinput Mopac run script with mozyme

r51577: bugfix adfprep: undo previous bugfix

r51564: bugfix adfprep: make sure the same defaults are used for lattice vectors as in ADFinput

r51559: ADFinput: solvation defaults adjusted (Delley surface, both sides of a slab)

r51549: Performance improvement for the D3 dispersion correction.

In particular for BAND the calculation of the nuclear gradient of the dispersion term could be very slow.

r51547: bugfix: ADFjobs Transfer To/From Remote commands did not work, and improve file transfer reliability

r51532: adfprep now guesses import units again, unless -importbohr or -importangstrom is used

r51522: SCM-ASE-MD: Allow correct tracking of ASE MD calculation at runtime.

MD trajectory can now be expected at runtime by marking the calculation in the GUI (adfjobs) by marking the job of interest and selecting “movie”.

r51495: Bug fixes for SCM-ASE: NEB and GO with ASE have been fixed. Before this bug-fix, the ASE-NEB was relaxing the elastic-band using incorrect forces, thus producing wrong results.

r51484: adfprep: import now always assumes coordinates are in Angstrom

r51476: ADFinput: add FXC option to NRM details

r51446: ADF-GUI: bug fix selecting XC functional CAMY-B3LYP

The ADF-GUI would make an input that would be correct for ADF 2014. However, in ADF 2016 for CAMY-B3LYP the .run file should have


r51438: Bugfix for band, issues with the k-grid key

Sometimes the requested k-grid (such as “5 1 1”) breaks the symmetry, leading after some time to an error “unexpected nvert”. This is now detected more early on with a better message.

Another problem was that a grid like “4 1 1” would not be accepted, because of the mixing odd and even numbers. However, in this example the the “1 1” means to neglect dispersion, which is not the same using an odd number for k-space integration in those directions.

r51405: Change GUI preference: default min/max for radii when scaling atom spheres by scalar values has been adjusted

Only for fresh installs. For example, when scaling the atom radii by atom charge in ADFview.

r51401: Bugfix permission issue ADF package for MacOSX

Only relevant if you are installing the software to be used by another user.

r51366: Bugfix ADFinput i-button for CDFT

r51356: ADF NMR: improved kernel possible for spin-orbit coupled calculations

One can include an improved exchange-correlation kernel, as was implemented by J. Autschbach, Molecular Physics 111, 2544 (2013). This is an important option that should be seriously considered. Important only in case of spin-orbit coupled calculations. This may give some (small) gauge dependent results when using this.

The improved exchange-correlation kernel will be included if one uses the subkey USE FXC with the NMR module, for example:


r51352: Help menu in all GUI menus now uniform, and includes the Examples menu command

r51347: Scripting example adf/LoopAtomsLigands

The example shows how to change atom types in a script, or how to attach different ligands in a script.

r51341: bugfix ADF: quadrupole oscillator strength icw TDA and approximate TD-DFT

The quadrupole intensities calculated with TDA (in case of hybrids) or for fast TD-DFT methods, like TD-TDFT+TB, sTDA, sTDDFT, would give an error.

r51268: bugfix ADF NMR icw FAKESO keyword

r51263: bugfix ADFview AddBond will no longer move atoms

ADF2016 released

ADF2016 has been released. Please see Release notes for a list of new features and improvements.