Changelog bug-fixes ADF 2014

Available bug-fix 2014 binaries

Operating System MPI SVN revision # diffs Date Link
Mac OS X 10.6+ (x86, 64-bit) OpenMPI r48660 1/555 2015-11-27 Download
Mac OS X 10.6+ (x86, 64-bit) OpenMPI r50428 4/555 2016-02-19 Download
pc64_linux-SLES10 OpenMPI r49033 13/550 2015-12-17 Download
pc64_linux-centos5 Intel MPI r48200 -/- 2015-10-19 Download
Linux (x86-64, 64-bit) CrayXC+CUDA r44013 2/92 2014-10-20 Download
Linux (x86-64, 64-bit) IntelMPI+CUDA r44004 0/0 2014-10-07 Download
Linux (x86-64, 64-bit) IntelMPI5_1 r47609 -/- 2015-08-26 Download
Linux (x86-64, 64-bit) Cray XC r47299 -/- 2015-08-26 Download
Linux (x86-64, 64-bit) Intel MPI r44134 0/553 2014-10-14 Download
Linux (x86-64, 64-bit) Intel MPI r48167 1/555 2015-10-15 Download
Linux (x86-64, 64-bit) Intel MPI r48660 2/555 2015-11-27 Download
Linux (x86-64, 64-bit) Intel MPI r50428 5/555 2016-02-24 Download
Linux (x86-64, 64-bit) OpenMPI r47609 -/- 2015-08-26 Download
Linux (x86-64, 64-bit) Platform-MPI r48190 1/555 2015-10-19 Download
Linux (x86-64, 64-bit) Platform-MPI r48660 2/555 2015-11-26 Download
Linux (x86-64, 64-bit) Platform-MPI r50428 5/555 2016-02-26 Download
64-bit Windows Intel MPI r49075 -/- 2015-12-16 Download
64-bit Windows Intel MPI r49964 5/550 2016-02-09 Download
Linux (x86, 32-bit) Intel MPI r48287 1/555 2015-11-07 Download
Linux (x86, 32-bit) Intel MPI r48616 2/555 2015-11-21 Download
Linux (x86, 32-bit) Intel MPI r49189 4/555 2016-01-02 Download
Linux (x86, 32-bit) Intel MPI r50428 6/555 2016-02-20 Download
Linux (x86, 32-bit) Platform-MPI r48465 1/555 2015-11-14 Download
Linux (x86, 32-bit) Platform-MPI r48616 3/555 2015-11-21 Download
Linux (x86, 32-bit) Platform-MPI r50428 4/555 2016-02-20 Download
32-bit Windows Intel MPI r48287 0/555 2015-11-11 Download
32-bit Windows Intel MPI r49964 6/549 2016-02-08 Download

Bug-fixes

r49964: ADF: Fixed a bug that caused excessive stack usage in the function calculating CM5 charges.

r49629: fix ADFjobs crash when trying to scan directories for which the ADFjobs user has not the proper permissions

r49617: fixed a typo in the ReaxFF NaH forcefield file

The NaH forcefield contained a bug in the angle definitions. The Na-H-Na angle had the wrong atom numbers, causing them to overwrite the H-Na-Na angle. The correction is based on the text of the corresponding article.

r49393: bugfix band and adfdos. Restart DOS option did not work properly

Band would stop with an error message. Also adfdos would show an empty window.

r49351: Fix TSRC options not saved in ADFinput

r49153: Fix a crash in GCMC in Reaxff

r49134: Bugfix reading a Hessian from restart in geometry optimization

This fix should solve problems with non-converging transition state optimizations when using an exact Hessian matrix. The problem occurs only when the input and the internal order of atoms are different

r49110: Bugfix restarting from a vels file

There was a problem reading atomic labels when restarting from a vels file which could lead to wrong bond energies for some atoms, for example due to the missing correction for double C-O bonds because it is done by checking element names.

r49073: Bugfix adfinput: prevent bug with adding H atoms

Work around if you run into the bug: select all, copy, delete, paste, and continue

r49072: Bugfix reaxff with non-orthogonal unit cells and non-reactive reax

Resolve an issue that may lead to loss of energy when non-reactive reaxff is used with a non-orthogonal unit cell.

r49004: Fix a shared memory leak for asymmetric MPI configurations

This fix resolves an issue when shared memory is leaked in MPI jobs where some nodes have one and others more than one process allocated to them.

r48998: bugfix adfinput: pasting xyz structures failed if the lines were separated with carriage returns

r48959: bugfix adfinput: frozen z-matrix coordinates did not work

r48739: bugfix dftb. Often in periodic calculations problems with diagonalization.

This could either happen during the SCC part, or at the very end when calculating the interpolated bands.

r48659: bugfix Band: linear symmetry detected for non-linear systems

This would happen when the last atoms keyword contained only one atom. The results would simply be very wrong.

r48615: bugfix ADFspectra: changing spectrum types with molecules showing often crashed

r48266: bugfix ADFjobs: do not crash when showing status of non-existing machines

r48258: Reaxff: Resolve perfomance issue for stretched unit cells where only one or two cell dimensions are small.

The sparse linear solver will now be used in such cases instead of the dense one

r48248: bugfix band: crash in calculating critical bond path (QTAIM)

r48167: ADF2014.10 released

This release fixes documentation search and potentially slow startup on mac and linux (when domain lookups for the license fails).

r48166: Fix documentation search in ADFinput

r48101: ADF2014.09 released

Mac and linux SVN rev r48101, Windows SVN rev r48093

r48083: fix ADFinput Builder search error

r48074: IntelMPI uses smpd instead of the newer hydra

IntelMPI 5.0 makes mpiexec.hydra.exe the default way of launching MPI jobs, which also adds the possibility to run with -bootstrap fork, removing the need for a daemon. However, the mpiexec.hydra.exe causes pmi_proxy.exe process to pop up in a commandline window. To prevent the popup we switched back to the old mpiexec.smpd.exe launcher.

r48072: Fix AnalyticalFreq memory usage issue for very large molecules with frozen core

When running analytical frequency calculations ADF keeps some precalculated data in memory. For large molecules with frozen core this may lead to very high memory usage because of two arrays whose size scales as Gridsize*Natoms. With this fix, if ADF determines that these arrays together will occupy more than 1000 MB (100 MB for 32-bit platforms) it will switch to a slower algorithm that uses less memory. The threshold value can be changed using the B1SIZE key in the AnalyticalFreq block, which specifies the number of MB.

r48057: Fix unneeded screen update in GUI leading to slow reloading of menus for some people

r48031: Mac OS X: fix needed for El Capitan (the check for XQuartz was not working properly)

r48015: Updated IntelMPI to 5.1 for 64bit Windows

This made it possible to change the mpiexec command on 64bit Windows to use -bootstrap fork, causing it no longer need the IntelMPI daemon.

r47949: Added -Wl,–hash-style=both to link flags

This will hopefully solve the FP exception problem on old systems (SUSE 10 and alike)

r47848: adfview now leaves atoms as they are

In periodic systems determination of the cross-cell bonds by ADFview would map atoms into some cell, sometimes different from the original cell.

r47833: Bugfix in Densf with spin-unrestricted excitations

The fix that should allow visualization of properties using a t21 file coming from a spin-unrestricted excitations calculation. Visualization of transition densities is still not possible but other properties should work now.

r47784: Fix HTML and plain text reports in ADFjobs report

r47782: SCM_NODOMAINCHECK removed, SCM_DOMAINCHECK added

By default no domain check is performed. If you have a license that requires it you need to turn it on by explicitly setting SCM_DOMAINCHECK to yes. SCM_NODOMAINCHECK is not used any more, so it does not harm if it is defined.

r47542: Another fix for Mopac for Windows.

r47539: Fixed an issue in densf that would crash when processing a t21 file from a very large excitations calculation.

r47518: Fixed license issues with Mopac for Windows on tablets and ultra-portables.

r47459: Old QMMM in ADF: The mm.restart file is now saved every print_cycles iterations also during a CG optimization.

Before this change the intermediate mm.restart file was saved only during quasi-Newton optimizations.

r47451: Added the 3ob-3-1 parameter set from DFTB.org

r47426: Increased the number of trainset.in entries in Reaxff from 5000 to 15000

r47299: ADF2014.08 released

r47299: Work around the problem starting parallel Intel-MPI jobs under SLURM

r47292: If SCMLICENSE is not defined in a shell config file, always point it to $HOME/Library/Application Support/SCM/license.txt for mac users in the Mac GUI app

r47287: Improve autolicense error message when DISPLAY has not been set

r47203: Add Mulliken atomic spins to GUI visualization

r47139: The GUI now reads the lattice vectors from the History section if present on a rkf file

When your DFTB calculation did finish with an error, the lattice vectors were not updated in the final resuls on the RKF file. The history section does contain those vectors, so use these instead.

This will only make a difference when a periodic geometry optimization including optimization of the lattice runs into an error with DFTB

r47138: Make DFTB write the termination status to the rkf file

r47073: Avoid running DFTB with incompatible parameters, and do not crash on reading corrupt rkf files

r47068: Fix .tsv report generation by ADFjobs (the Tools → Report command)

r46988: improve Help -> Version Info

r46960: bugfix running jobs via ADFjobs, rare error that logfile was not present

r46955: bugfix band: program would stop optimizing a geometry with a meta GGA with this error

ERROR DETECTED: NucGradVOCEvaluatorModule: assumed fully allocated array, implement sparseness

r46953: bugfix step size during geometry optimization

During geometry optimization it is sometimes possible that a relatively small (within the trust radius) step in delocalized coordinates results in large atomic displacements. This has been fixed now by checking the changes in Cartesian coordinates before taking a step.

r46934: bugfix deadlock when some nodes have only one ADF process and other more than one

r46825: ADF2014.07 released

r46814: bugfix for band when combining COSMO with spin-orbit. Band would simply stop.

r46748: Fixed a bug in ScalableSCF that would lead to ADF crash when restarting from a calculation with different basis set

r46660: Suppress expired license messages for GUI and Utils

They were causing trouble if your license file contained some expired entries and you were using adfprep.

r46647: Fixed an autolicense issue in the 32-bit Windows version

r46627: bugfix bandstructure with DFTB results

r46604: Simplified interface for isotopic shift calculations in ADF

It is now possible to calculate an IR isotopic shift without modifying the atom type. The alternative mass is specified using the IsotopicShift keyword as follows:

IsotopicShift n1=m1 n2=m2 ...

Here, n1, n2, etc. are sequential numbers of atoms in the input geometry and m1, m2, etc. are their alternative masses. All frequencies and intensities are calculated as usual with the original atomic masses taken from the corresponding fragment files and the isotopic shifts are calculated and printed afterwards. The Hessian is not broken down into irreducible representations and the rigid motions are not projected out prior to the normal mode analysis. Normal modes (eigenvectors) corresponding to the original and the shifted frequencies are matched against each other based on their ovelap, which allows to calculate an isotopic shift for each frequency. This analysis may, however, fail for highly symmetric molecules with degenerate modes.

This feature currently works in conjunction with analytical frequencies only.

r46597: Add check to ensure SCRF in ADF is used only with the STO fit scheme

r46587: Fix Unchanged region dependent basis quality

r46568: Fixed online license retrieval on 32-bit Windows

r46545: ADF analytical frequencies with frozen core should use considerably less memory.

During analytical frequency calculations with frozen core the derivatives of the frozen core density w.r.t. atomic coordinates are precalculated and stored in shared memory as sparse grid function. For large calculations (> 150 atoms) that would lead to unacceptably large memory usage because a very safe sparsity cutoff threshold of 1e-15 was used. Tests show that using a 1e-8 cutoff yields essentially the same frequencies (abs deviation less than 1e-3 1/cm) while reducing the memory usage (for the test molecules) by factor 2 to 3. Thus the default value was changed to 1e-8 and a possibility was added to set this parameter in the input using a B1THRESH keyword in the AnalyticalFreq block.

r46524: bugfix band: non-standard gradient option had a small error

The Gradients suboption AccurateNucGradKin did not work properly. By default it is off, so it does not affect standard calculations. The resulting gradients are more accurate when using a frozen core.

r46480: bugfix: make sure to read the proper Energy value when Conflex energy values are present as well as our values on an SDF file

r46476: feature: support SDF files written by Conflex (picking up teh energy from the POTENTIAL_ENERGY_KCAL/MOL field)

r46466: bugfix ADFinput: make empty energy select field in Conformer panel work properly

r46459: bugfix band: prevent crash in DOS routine on windows

Especially on windows band would sometimes crash with a stack overflow problem. The stack usage has been reduced in the DOS routines.

r46450: bugfix adfprep: make band quality case insensitive

r46425: bugfix ADFjobs: leaving ADFjobs open while a long job was running would eventually make ADFjobs very slow / frozen

r46391: Bugfix Reaxff: geometry optimization now honors frozen atoms setting

r46385: bugfix ADFinput: avoid crash (in very uncommon situations) when adding H atoms

r46378: bugfix BANDstructure: click on band shows orbital in ADFview, but the wrong orbtal was shown

In ADFview the information shown is (and was) correct. However, bandstructure switched the K point and band index around, so the orbital shown is not were the user clicked in the band structure.

r46373: bugfix ADFview: sometimes a cleanup routine would fail if a file could not be deleted for some reason.

r46370: bugfix ADFdos: adding graphs for BAND Dos curves did not work

r46365: upgrade default OpenMPI version to 1.8.x

Since the linking libraries have changed with for the OpenMPI 1.8 family, we now increase the default linking string to be 1.8 compatible for Intel builds on Linux. Note: if you run an older version of OpenMPI, see Install/x86_64_linux/intel/Makeflags for how to change the linking.

r46298: The dftbhamgen program necessary for DFTB/NEGF calculations is now also added to the version distributed to users

r46267: bugfix Eu.5p in the band DZ basis directory: atom not neutral

r46264: bug fix for the CIF file reader

Potential problem after importing a CIF file: atoms too close, because too many atoms are read.

r46262: fix typo that might cause confusion between Mo and No, for example when importing CIF files containing Mo

r46249: stability fix for plot routines (could break when curves contained one point only)

r46245: allow negative Miller indices in slicer tool in ADFinput

r46220: make editing in Zmatrix easier by delaying atom updates

r46210: avoid splitting ADFinput window on 1024 pixels wide screens

r46092: fix job monitoring issue where the pid file would be removed in case of connection problems (when monitoring remote jobs)

r46088: version number updated to 2014.07

r46074: adf2014.06a released.

r46014: avoid job status file to be removed in case of connection problems (when monitoring remote jobs)

r45838: make bandstructure and adfdos for BAND much faster for big systems

r45774: fix job monitoring for windows

The ps -p command used on windows is not working, switch to ps -e.

r45765: fix job monitoring for windows

The mon.cmd script was using /dev/null which does not exist on windows

r45761: minor fixes for scmjobd (GUI job monitoring process)

It is more stable for remote jobs while still working for local jobs, avoiding displaying old local results when remote results are available.

r45752: reduced disk usage for MetaGGA in band

When using a meta gga the program would store all the basis functions on disk. Now it will no longer do that, just as is the case for a normal GGA.

r45745: Bugfix in TD-DFTB

There was a bug in the TD-DFTB implementation that lead to incorrectly calculated excitations for molecules with more than 64 atoms. The problem has been fixed in r45745.

r45732: script for monitoring running jobs updated for stability reasons

In ADF2014 the scripts are only used for remote job monitoring.

r45702: fix for band: workaround to be able to set the old k-space method

Using the line kspace 5, would be ignored. The way to get this is now

kspace 7 & 
   Grid Symmetric
End

NB: the ampersand matters.

r45685: fix ADF crash when performing analytical frequencies calculation with COSMO and spin-unrestricted

r45680: fix minor license details

In some cases messages that a license is needed were incorrectly displayed. The GUI would continue to work just fine, when a valid license was available. The incorrect messages have been fixed.

If SCM_NODOMAINCHECK has been set via the GUI Preferences it is now honored in the GetLicense dialog, avoiding delays in some cases.

The timeout values contacting the SCM license server from the GetLicense dialog have been increased for backup servers.

Support for http proxy servers has been added to the GetLicense dialog: for windows it should pick it out of the registry, for other systems the environment variable http_proxy is used, optionally with http_proxy_user and http_proxy_pass.

r45671: fix Help button in Crystal Builder by Space Group

r45651: Increment timeout values for autolicense when switching to backup servers

The timeout starts at 10 seconds, and is doubled when switching to backup servers (twice). You can also adjust the timeout value by settings SCM_AUTOLICENSE_TIMEOUT to the number of milliseconds.

r45617: Add log option for autolicense problems

Set SCM_LOG_AUTOLICENSE in the environment to log connection issues of the autolicense script to the specified file.

r45586: Avoid excessive stack usage when running calculations with a very large grid.

r45574: bugfix ADFinput for BAND Kspace1/2/3 parameters

When you set explicit K space values (K-Space 1/2/3), it is saved properly and the run script is correct. If you next open the .adf file again, the K-Space 1/2/3 values would incorrectly be cleared. After saving they are also no longer in the run script. This bug has been solved (now they stay as they are, and the run script is as it should be).

r45548: bugfix band, stop with problem in ModifiedEulerianPath

In some cases the code to generate an automatic path through the Brillouin Zone fails. The program used to stop but now at least continues and uses in such cases a very primitive path.

r45509: bugfix band NMR. Prevent crashes by reducing the memory and disk usage

When doing NMR calculations with band on larger systems, with thousands of basis functions, the program would crash in PREPARENMRHAM. The reason would be the use of too much memory or disk. To get the old code set NMR%UseSharedMemory to false.

r45430: Change MOPAC start script to contain local libraries

Include some required local libraries of MOPAC explicitly

r45386: 2014.05 released

r45386: Fixed running the Mac OS X version without administrator privileges

r45303: Fixed a bug in parallel COSMO.

In same rare occasions it is possible that the COSMO conjugate gradient solver diverges on different MPI ranks. Up to now the bug was only found to lead to a “solve_for_u: equations are singular” error during analytical frequencies calculations on the Intel Sandy Bridge-E processors but it could possibly also lead to erroneous results in other cases. The adf2013 and earlier versions are not affected by this issue.

r45294: Enable ScaLAPACK on ifort versions 14 and 15.

When building from source using ifort versions 14 and 15 ScaLAPACK will be enabled just like for ifort v12 before.

r45282: Added the SCM_USE_LOCAL_IMPI environment variable, allowing the use of a local IntelMPI runtime installation

r45267: Bugfix ADF COSMO geometry optimization parallel

Calculation could hang after convergence.

r45204: When overriding a basis set for a particular atom in the basis details panel this was not saved

r45182: Remove XQuartz tests for older MacOSX versions

Seems like the tests were causing problems even if XQuartz was installed correctly

r45144: Fix gfortran compilation with newer OpenMPI versions

Adjust both the linking directory and the libraries to comply with newer OpenMPI versions.

r45097: Bugfix adf/band: parameters for grimme D3 dispersion added for the rbpe GGA

r45048: Bugfix band: subkeys numBelow and numAbove in EffectiveMass block were ignored

r45002: Bugfix ADFmovie: graphdata not found was sometimes incorrect

r44998: Bugfix ADFmovie: reading SDF files with more then 999 atoms

r44989: PDBTrajectory from ReaxFF result file is much faster, and has a nobonds option

r44974: Multiple reaxff improvements

Fix restart issue for non-reactive reaxff: the valence and torsion angles are now searched for at each step instead of just at the first step. This should make sure that restarting a non-reactive MD will produce the same result as continuation of the original run (save for round off errors). Note: non-reactive MD simulation may produce a different trajectory after the fix compared to the earlier versions.

Solve rare problem when reaxff would hang during a parallel MD simulation.

Pdb atom names (only when read from a pdb input file) and residue information is now also copied over to output.pdb file.

Added a FORCES section to the trainset.in file. See examples/reaxff/water_ffield for an example.

r44941: Bugfix band run script: KSpace VeryGood should not contain a space between Very and Good

This problem only shows when you select a KSpace VeryGood with a NumericalQuality that is not VeryGood.

r44933: Bugfix: adfreport -I flag was broken (and thus Conformers handling) after fix r44853

r44891: Bugfix: MOPAC gradients were not saved in the rkf result file with the proper name

r44864: Bugfix: adfreport showing TOC with -h flag depended on position of -h flag

r44853: undo bugfix r44786, to be fixed again later

r44837: bugfix bandinput, lattice constant of Perovskite wrong

The value was 5.0 Angstrom and should be 3.84.

r44786: Bugfix: adfreport showing TOC with -h flag depended on position of -h flag

The only visible result is that the TOC of a file was missing if you asked for it via the -h flag: adfreport -h filename

r44719: Bugfix: energies of core orbitals now include the XC potential when using ZlmFit

r44694: Bugfix: files over 4GB should now be handled properly on Windows

r44648: Bugfix for band. Gradients wrong for spin-orbit calculations

The gradients were wrong when using the spin-orbit option. This bug was not present in the fix2013 version, and caused by the performance improvements.

r44653: bugfix ADF: ZlmFit icw Alternative elements J

ZlmFit now compatible with user-defined elements J, which are elements can have arbitrary nuclear charge.

r44631: bugfix ADFinput UFF

Showing the Run Script window for a running UFF job did update the wrong window

r44613: bugfix for band, 5f frozen cores not supported

For some very heavy elements such as Uut, the program would use a 5d frozen core, whereas there is also a 5f frozen core available.

r44572: feature: Add pointcharges support to adfprep

r44554: bugfix ADFjobs Prepare Tool: fix handling files with spaces in name

r44546: bugfix GUI: make EDITOR work also for windows

r44528: bugfix ReaxFF-GUI: Molecule Fraction dialog sometimes did crash

r44520: bugfix KFBrowser/adfreport: units indicated for potential at nuclei and electron density at nuclei were wrong

r44457: bugfix when running without network connection

When no network connection is present, you will get delays due to the license checking of your domain name. This check can be avoided by setting SCM_NODOMAINCHECK.

In the 2014 version the SCM_NODOMAINCHECK feature did not avoid all domain checks as intended, that has been fixed.

r44448: bugfix for band NMR, sometimes NaN for tensors.

Sometimes the printed NMR shieldings were NaN.

r44421: Non-reactive ReaxFF bug fixed.

Fixed an issue with non-reactive reaxff that would cause a molecule to break up if its atoms appear in different unit cells at the start of a calculation

r44414: bugfix band. SCF errors with the TB-mBJ model potential.

Due to tiny negative values of the kinetic energy density the calculation would stop in the SCF with an error in the diagonalization routine.

r44409: ADF2014.04 released

r44395: bugfix adfreport: SDF records had syntax error in data fields

r44387: bugfix ADFmovie: avoid getting slower during playback

r44385: bugfix ADFmovie: handling SDF file with non-conformers would fail

WHen handling an SDF file with different molecules (thus not different conformations of the same molecule), the bonds were not updated correctly.

r44359: bugfix ADFjobs prepare: importing geometry from non-LT/IRC t21 files failed

r44356: bugfix ADFinput FCF option

r44349: version number set to 2014.04

r44339: bugfix ADFinput: Spin-Orbit in BAND did not include the specified collinear settings in the run script

r44276: bugfix ADFinput: running MOPAC in ADFinput for periodic systems would mess up the bonds

Currently the bonds are not updated with the mopac bond order results for periodic systems.

r44272: bugfix ADFinput: import or paste of large amounts of atoms was too slow for periodic systems

r44270: bugfix Logfile via SCM menu: when a logfile~ (backup file) was present it would be used instead of the logfile of a running job

r44266: bugfix ADFinput: when importing XYZ via File→Import, do not map atoms outside cell into cell (for periodic systems)

r44258: improved database for Perovskites in bandinput

If the third element was not O then the elements would be wrong (two would by oxygen). Also added CsPbCl3 and CsPbI3.

r44242: Show more detailed version information in title of GUI windows, even more if SCM_TITLEVERSION has been set

r44237: bugfix ADFinput TD-DFTB intensity selection

r44234: bugfix ADFinput BAND XC-details XC menu

The XC pull-down menu on the XC details page for BAND in ADFinput was showing the ADF XC menu by mistake. The identical XC menu on the BAND main page was (and is) correct.

r44230: add support for KTB-mBJ and JTS-mTB-mBJ model potentials for BAND in ADFinput

r44199: bugfix ADFinput for ReaxFF restarts

Restart did only work when using a relative path for the restart file. Now it may also be an absolute path.

r44192: bugfix for spin-unrestricted TB-mBJ calculations with band.

In the original paper spin was not discussed. In a subsequent paper a spin-polarized form was specified, different from what was implemented in band.

r44179: Added the KTB-mBJ and JTS-mTB-mBJ model potentials to band.

The TB-mBJ model potential is good at predicting band gaps. It can be thought of as depending on three parameters. The newly added functionals use different values for the three parameters. The KTB-mBJ is a reparametrized version of the original functional, based on a larger fit set. The JTS-mTB-mBJ potential has been specifically optimized for the band gap of Perovskites. See the XC documentation for details.

r44151: Change default: ADFinput ReaxFF minimization now uses L-BFGS as default method.

r44149: Fix ADFmovie for .rxxmol files (optimization output of ReaxFF)

r44145: Remove Demo2 DFTB parameters from distribution

r44140: Limit max step size per atomic coordinate in ReaxFF by 0.1 angstrom

r44109: Bugfix for band, program might stop in subroutine expbz

For two dimensional systems band would sometimes stop in the subroutin expbz. This could happen after the SCF near BZSTRUCT.

r44067: Bandinput: added Corundum structure

r44059: Add units for ReaxFF minimization convergence criterium

r44044: Bugfix for band. Gradients wrong for spin-unrestricted

The gradients were wrong when using the UNRESTRICTED keyword.

r43995: Bugfix adfreport: UFF energy was not reported

r43991: Bugfix ADFinput conformers: no RDKit UFF optimization now skips also the RDKit UFF energy calculation

r43985: Performance fix for TB-mBJ model potential calculations with band

When using the TB-mBJ model potential, the program would store the bloch basis and its gradient on disk, even when the directBas option was on.

r43980: Bugfix for band. ElectronicTemperature did not work

The key Convergence%ElectronicTemperature was broken. Repaired, and now also works for 1D and 3D. It used to work only for 2D. It still does not work for molecules.

r43972: Bugfix for band. Frozen core too large while calculating the band structure (BZSTRUCT)

For systems where the frozen core error was close to the criterion, the program could stop when it is almost finished in the part where it calculates the band structure. Now the program will not check the frozen core in this part of the code.

r43948: 3ob-2-1 parameter set added to DFTB

DFTB now contains the 3ob-2-1 parameter set, which allows DFTB3 calculations for organic compounds containing sulfur and phosphorus.

r43933: Bugfix for band. Dispersion energy wrong

For periodic systems the dispersion energy was wrong. The gradients however were correct. So when using dispersion correction the bonding energy would be incorrect, the geometry would be fine.

r43929: Bugfix GUI update check

New 2014 versions were not found, this has been fixed.

r43926: Bugfix adfinput: saving a setup with no atoms crashed

r43924: Improved support for dispersion corrections in DFTB

We have improved support for dispersion corrections in DFTB: All dispersion corrections now support both molecular and periodic systems and the ULG dispersion correction developed by Kim et al. has been added. Note that Grimme’s D3 with zero damping is no longer supported, as it was not fully parametrized for DFTB, and that the default parameters for the D3-BJ dispersion correction have been updated, which will produce slightly different results. See below for an updated documentation of DFTB’s dispersion keyword.

Dispersion

This key allows to specify options for the London dispersion correction. If it does not exist, no dispersion correction will be included.

method UFF|ULG|D2|D3-BJ

This subkey is used to specify a dispersion model. Please refer to the literature for details on the different methods:

  • UFF: L. Zhechkov et al., J. Chem. Theory Comput., 2005, 1 (5), pp 841-847
  • ULG: H. Kim et al., J. Phys. Chem. Lett., 2012, 3 (3), pp 360-363
  • D2: S. Grimme, J. Comput. Chem., 2006, 27: 1787-1799
  • D3-BJ: S. Grimme et al., J. Comput. Chem., 2011, 32: 1456-1465

If no method specified in the Dispersion block, a default dispersion correction defined in the metainfo.yaml file (depends on “ResourcesDir”, see metainfo.yaml) will be used. Note that not all dispersion models are supported by all parameter sets. A list of supported models can be found in the parameter’s metainfo.yaml file.

d3parameters s6=S6Param s8=S8Param a1=A1Param a2=A2Param

User-customized D3-BJ parameters can be specified with this subkey. Otherwise, the default parameters defined in metainfo.yaml are used. Note that all four parameters have to be specified if the d3parameters keyword is used.

r43898: adf2014.02a version for Windows

Users getting the The administrator has set policies to prevent this installation message should download the ADF installation file again.

r43892: Bugfix adfreport: document SDF output in help info

r43884: Bugfix adfprep: add quality, zlmfit and kspace options

r43877: Bugfix adfprep: solvent method incorrectly included from template

r43870: Fix impi.dll issue in the makelicinfo

The Windows versions of adf2014.02 on the main download page are also replaced.

r43856: Bugfix ADF, UFF dispersion gradients wrong

When the empirical UFF dispersion was used, the gradients were incorrect. Typically one would see at the end of a geometry optimization the energy going up. Does not affect single point calculations.

r43847: Bugfix ADFinput angle slider

Changing the angle between atoms by selecting three atoms and using the slider sometimes failed.

r43838: Bugfix adfprep reading .adf files

Reading a new molecule via the -m flag from an .adf file using adfprep was broken after r43728. This has been fixed.

43783: ADF2014.02 released

r43804: Mac ADF-GUI.app updated

With the latest update of MacOSX (10.9.5) Apple changed the requirements to get a properly signed application. The ADF-GUI.app has been updated to match these requirements.

The dmg file on the main Download and SnapShot pages will be signed properly (starting with ADF2014.02).

r43752: CPBO in DFTB: fixed a bug that would cause DFTB to crash at the end of a CPBO calculation

r43736: bugfix band: nr. of symmetry equivalant atom sets wrong

For some very specific systems (with lots of symmetry) the program would incorrectly determine the nr. of sets of symmetry equivalent atoms. As a result the calculation would go very wrong or simply crash.

r43728: ADFinput bugfix: saving your setup in ADFinput could mess up atom references

In some cases atom references that occur in the input (for example the linear transit atoms, or atoms for which to calculate NMR shifts, etc) could be wrong after saving. They would also be wrong in the run script. This would only occur after making changes to your molecule (reordering or deleting atoms).

As the fix changes the format of the .adf file a new version has been introduced (2014.02).

ADFinput should have no trouble reading old inputs, but the new .adf files can only be read by ADFinput 2014.02 or later!

r43722: ADFinput bugfix: Dihedral LT run script could be wrong

The atoms defining the dihedral to be used in a LT run could be wrong, and as a result the wrong dihedral would be used.

r43694: changes in ADFinput for BAND: KSpace moved, Confinement added

Now the Quality setting also adjusts the KSpace value and the (Soft)-Confinement setting. At the Quality details page you can adjust them individually as you like.

r43673: bugfix band: printed band gap wrong when using spin-orbit coupling

The program would always print -no band gap-, even in case that there was a gap.

r43606: bug fix ADF: FDE icw ZlmFit in case of geometry optimizations

r43588: ADFspectra fix display of orbitals in ADFview from DOS or Excitation spectrum

ADF2014 released

ADF2014 has been released. Please see Release notes for a list of new features and improvements.