ADF version 2009.01 subreleases
r24367: bugfix BandInput: selected atoms wrong
In some cases the atoms selected for geometry constraints, or a partial Hessian were incorrect. In the calculation a different selection was used.
r24077: bugfix BandInput: bad testing for A and G tensor
The gui mixed up the tests for the A and G tensor, making it practically impossible to run either.
r24030: bugfix BAND: symmetrization error (TOO MANY TRIES)
In a job with a lattice with a slightly asymmtric lattice the program failed to generetate the integration points for the Brillouin zone.
r23555: bugfix ADFinput: occupation key
For big systems, the occupation key produced invalid inputs (due to lines that were too long), fixed.
r23527: Numerical issue solved parallel calculation hybrid functionals excitation energies
In parallel calculations, small differences on different nodes could result in non-convergence, or incorrect results. These differences could occur in the construction of the basis vectors in the Davidson algorithm for the TDDFT calculation of excitation energies. So far only seen in case of hybrid functionals. This has been solved.
r23513: bugfix GUI Preferences: Prefs window did not open
r23467: bugfix hidden atoms and atom info style
The option to hide atoms in ADFinput did not work any more, fixed.
The option to change the size and colors of atom info did not work any more, fixed.
r23315: Guiprefs fix usability: Save and Apply buttons
r23267: bugfix ADFinput Include tails (on Accuracy panel)
r23235: bug in band – Occupation key
The expert option to use the occupation key has been repaired.
r23157: bug in band – Problem with asymmetric frequency run
When disabling the “Frequencies%useA1Displacments” key, the program could fail with a restart problem. Also this option should almost always be combined with the disabled “Frequencies%doA1Projection”, which can now be set by the GUI.
r23064: Improve and extend A-DIIS
The A-DIIS scheme has been extended to support relativistic Spin-Orbit SCF. Besides, it is now possible to set two threshold values for A-DIIS, see below.
SCF ADIIS THRESH1=a1 THRESH2=a2 END
Here, a1 and a2 (a1 > a2) correspond to values of the maximum element of the [F,P] commutator matrix, ErrMax. If ErrMax ≥ a1, only A-DIIS coefficients are used to determine the next Fock matrix. If ErrMax < a2 then only SDIIS coefficients are used. For ErrMax between a2 and a1 the total DIIS coefficients are calculated from SDIIS and A-DIIS values weighted proportionally according to the ErrMax value. Thus, the weight of A-DIIS coefficients decreases with the ErrMax value.
The default values for THRESH1 and THRESH2 are 0.01 and 0.0001, respectively.
r23059: Incorrect PBESol-D settings
For the dispersion correced PBEsol functional the scaling factor is 1.42. In the code this should include the conversion factor from Angstrom to bohr.
r23052: Fix periodic system menu
On Windows, when changing the overall text size in the system, the menu with the periodic table was not readable any more.
r23047: Fixed a bug SICOEP icw GGA potential
r23020: Fixed a bug preventing AOResponse calculations from restart
r23004: The A-DIIS scheme has been implemented
The A-DIIS scheme by X. Hu and W. Yang, J. Chem Phys 132, 054109 (2010) has been implemented. According to preliminary tests, this scheme performs much better than Energy-DIIS and it does not require calulation of the total energy. Therefore, it is also much faster than E-DIIS. To use the method just specify ADIIS in the SCF input block:
SCF ADIIS END
r22960: bug fix ADFview: spinor or density in case of spin-orbit coupling
Possibly incorrect SCF density and spinors in case of spin-orbit coupling, especially in case of symmetry NOSYM. This has been fixed. The bug was in the densf program.
r22950: bug fix ADFview: reconstructed COSMO surface unrestricted calculation did not show up
r22940: add balloon help to options field in ADFjob
r22925: bugfix for BAND – Gradients with ZORA
The gradients were wrong with relativistic calculations, due to an incorrect optimization.
r22911: increase GENNBO dimensions
Now GENNBO can handle up to 998 atoms and 9998 basis functions (up from 200 and 2000 respectively).
r22804: bugfix determining bonds
When OpenBabel was used to determine bonds it failed when you had atom types like C.1 and so on.
For example, ADFview would show strange bonds if the molecule had not been set up with ADFinput.
r22761: bugfix Z-matrix input and COSMO
In case of Z-matrix input for the atoms the first 3 atoms in the input were not always given a correct COSMO radius.
r22709: bugfix DFTB parameter file B-B
r22355: bugfix ADF: open shell TDDFT excitation energies
The XC kernel could produce NaN’s in case of zero α-density and non-zero β-density in an integration point. This is fixed.
r22351: bugfix for band. Nonexistent data block read
This particular bug could happen for large systems with many symmetry operators. (This is what you can get when using a large super cell)
r22312: bugfix: Raman Range with restart now works with ADFinput
r22278: bugfix: RamanRange/ScanFreq and the Symmetry keyword
The RamanRange and ScanFreq features will now reset symmetry to AUTO before starting the frequency scan. Besides, the symmetry tolerance will be reduced to 10-6 so that small displacements are treated correctly. The later is especially important for large flat molecules. The symmetry tolerance value can be changed using a TOL= argument of the corresponding keyword, RAMANRANGE or SCANFREQ, respectively. Note an important difference with the TOL parameter of the SYMMETRY keyword: the latter is valid for the calculation preceding the frequency scan while the value used in the RAMANRANGE/SCANFREQ keyword is valid during the frequency scan.
ADF2009.01b has been released
r22073: bugfix: Incorrect input handling of DISPERSION key
The subopions RSCALE and S6 were ignored when specified by the user
r22073: bugfix: killing a job within ADFjobs did not work on Macintosh with Snow Leopard
r22068: bugfix display of distance labels
Distance labels (from the geometry info popup) in ADFview and other GUI modules did not sometimes not work, fixed
r22022: plotting from outdated runkf files with adfview (BANDGUI)
The program tries when possible to plot from old runkf files. This is not always possible, and may fail.
r22004: Efficiency improvement delocalized coordinates.
With the latest change, it has become possible to optimize very large systems using delocalized coordinates.
r21854: bug fix BAND. ZORA Spin orbit calculations
The spin orbit implementation was wrong for Slater type functions with an s character. In principle this affects all spin-orbit calculations, but in practice this caused only (severe) errors in all electron calculations at the spin-orbit level.
r21844: bug fix ADF perturbative spin-orbit coupled excitation energies for SAOP
A bug fix was fixed for the perturbative calculation of spin-orbit coupled excitation energies (keyword SOPERT) in case of the model exchange-correlation potential SAOP.
r21792: bug fix BAND – Incorrect core term for gradients of MetaGGA
The nuclear gradient of the core kinetic energy density was calculated incorrectly. This has a small effect on the nuclear gradients of Meta GGAs.
r21680: bug fix BAND – Stack overflow in DOS for large systems on some platforms
r21664: bug fix BAND – too much output with Dispersion correction
When doing a geometry optimization with dispersion correction a huge amount of incr was printed
r21586: bug fix ADFspectra MCD C Term nodirect
ADFspectra: MCD C term was not read in correctly in case of NODIRECT option, this is fixed.
r21580: bug fix memory leak large MCD calculations
There was a memory leak in MCD calculations, which showed up in large calculations.
r21550: BAND/GUI: symmetrization issues
For band it is hard to handle slightly asymmetric inputs. The GUI produced in some cases slightly inaccurate coordinates. Also the program BAND has been made a bit more tolerant for such a situation.
r21575: bugfix adfreport Gradients
With ADF2009 gradients are stored differently on the result tape. Now adfreport uses Gradients_CART if available, and falls back to the Gradients variable.
This means that if you perform a single point run with gradients (using the Gradients key), adfreport can now find the gardients on the result file.
r21497: excitation energies in ADF STCONTRIB now allows TDA and hybrids
STCONTRIB can now be used to analyze spin-orbit coupled excitations in case of hybrids and TDA. STCONTRIB still can not be used for spin-orbit coupled excitations in case of hybrids if one does not use TDA.
r21493: bug fix analysis MCD C term in ADF
The analysis of the temperature dependent C term contained a bug that is now fixed.
r21489: performance BAND: much faster nuclear gradients for large unit cells
The scaling of the nuclear gradients has been much improved. In an example with 70 atoms in the unit cell the overall calculation was three times faster.
r21463: bugfix BAND: crash in bzstr routine
The routine that tries to find the high symmetry paths through the BZ sometimes crashed when the symmetry of the BZ was lower than that of the pure lattice (without atoms).
r21450: bugfix adfview: BAND orbitals do not show up when reading .t41 file
r21445: bugfix BAND: sometimes incorrect display of VDD and Hirshfeld charges in adfview
r21435: bugfix source code: fixed compilation of aor_write_3x3
r21397: bugfix ADFinput: excitations key did not work properly
Due to a typo, you could not create excitation calculations with specified number of frequencies.
r21383: Bugfix: ADF TPSS dzeta < 0
Numerical issue solved for TPSS in case of a very small spin-polarization.
r21367: Bugfix: renaming jobs in ADFjobs
When you renamed a job, the .results directory (if present) was not renamed. As the files in the .results directory are not used by the ADF-GUI this is only a problem when users are inspecting the files in that directory.
r21342: Bugfix: Parallel diagonalization
In some rare cases it is possible that the ADF_DSYEVX routine enters an infinite loop. This behavior has been fixed
r21318: BANDstructure: export to CSV format
r21310: BAND: defaults for DIIS (SCF convergence)
Changed the default DIMIX parameter from 1.0 to 0.2, and NCYCLEDAMP from 5 to 1
r21307: bug fix Import of CIF files
Better handling of string constants and allow an extra data_global variable
r21279: BANDstructure: invert order for 1D band structure plots
r21276: bugfix ADFspectra: MCD spectra without C-terms did not work
r21273: ADF-GUI and BAND-GUI: show errors to users in dialog box
r21266: BAND: single precision I/O
An option has been introduced (and is now the default) to read and write temporary files in single precision. For most calculations this means that roughly half of the IO needs to be done. For true benchmark calculations, double precision can be enforced with the key
Programmer FlioSinglePrecision false End
r21263: bugfix BANDinput: update issue of periodic images
r21260: bugfix BANDinput: after single point calculation: read coordinates
In some occasions the program asked after a single point calculation to read in the new coordinates. In fact the order of the atoms was changed by band. This is now detected.
r21253: bugfix adfmovie: problem displaying band results for chains and slabs
r21252: bugfix BANDinput: crash when choosing New from File menu with an atom selected
r21245: bugfix BANDgui: save picture hanging
When saving a picture in BANDgui, the program was hanging.
r21243: bugfix BANDgui: incorrect plot with run types like geometry optimization
When using adfview on the result of a (band) geometry optimiziation, the coordinates were wrong.
r21235: bugfix BANDgui: no plot with run types like geometry optimization
r21210: Add SSB-D gga and metagga to ADFinput
r21201: bugfix BANDinput: accept tabs in CIF file
r21198: bugfix ADFinput symmetrization using Symmol
r21143: ADF2009 released
ADF version 2008.01 subreleases
r20158: Bug-fix NBO input made by ADFinput
NBO need the FULLFOCK key, and there seems to be a problem with the fock key.
r19636: Bug-fix BAND: forces for unrestricted calculations
The nuclear gradient was no longer correct for spin-unrestricted functionals.
r19532: Bug-fix BAND: self consistent meta GGA
This did not work properly for spin-restricted calculations.
r19378: Bug-fix ADFinput: Occupations key sometimes specified partners of irreps, which is not recognized by ADF
r19367: Bug-fix ADFspectra: orbitals contributing to excitation spectra did sometimes not appear
It did not work properly if the orbital belongs to an irrep which has a name containing a quote.
r19236: Bug-fix ADF: Currentresponse for multidimensional irreps gave stopit
r19201: Bug-fix ADF-GUI: Bader atomic properties for atoms were switched
The Bader properties were read in input-order from t21, which must be the internal ADF order. Thus if the internal order is different from the input order the Bader atomic properties were mixed up when displayed with the ADF-GUI.
r19154: COSMO-RS bug fix boiling point and isobar calculations
Clearly wrong negative temperatures (in Kelvin) could appear in the iterative scheme, typically can happen if the boiling point is low.
r19124: Bug-fix ADFinput: hessupd key
ADFinput wrote an invalid hessupd key (with no hessian update method specified) when opening .adf files created with old versions. A simple work-around is to delete the hessupd key from the run script.
r19117: Bug-fix ADF-GUI: copy-paste troubles in text fields fixed
There were some issues with copy-pasting in the ADF-GUI: when pasting using a Windows machine the text was pasted twice, and the text field lost focus when moving to the menu. Both have been fixed.
r19082: Bug-fix ADFinput: Old geometry optimizer did not work with TS search
r19078: Bug-fix ADFmovie: final bond energy with movies from logfiles could be wrong
When showing results from a logfile, the final bond energy shown in ADFmovie (in graphs and in the main window) was the final LDA bond energy. The correct bond energies (including GGA) were missing.
r18744: COSMO-RS bug fix binary mixture isobar calculation
r18743: ADFview bug fix ELF SCF
This bug was introduced in ADF2007, thus also in ADF2007 the ELF was calculated incorrectly for the SCF solution.
r18734: ADFSpectra bug fix when spectrum consits of a horizontal line at y=0.0
r18718: ADFInput frequency dependent polarizabilies bug fixed
The request frequencies were not written to the input file.
r18654: BAND bug fix for coordinate constraint
There was an undocumented constraint to freeze a single coordinate of an atom.
Constraints Coord 9 3 :: freeze of atom 9 the third coordinate End
but this effectively froze all three the coordinates.
r18590: CPL bug fix
Bug can show up in case of spin-orbit coupling and small basis sets.
r18200: ADF2008.01e has been released
r18199: Improve quality of saved movies
The quality of saved movies in ADFmovie has been improved, using MP4 instead of MPG. Also, if you have a looping movie 10 iterations will be shown for smoother playback.
r18133: Performance of scaling of displacement vectors improved
r18109: BAND initial hessian and geometry optimization bug fixes
Semi-empirical (Swart) initial hessian. The default was and is the unit matrix.
GeoOpt InitialHessian Swart End
Also some bugfixes for geometry optimization and frequency run.
r17895: BAND bug fix
Basis set search in the database could lead to a frozen core smaller than intended by the user. For instance: “Core Small” would lead to “Core None”. This problem happened when the default installation path contains a dot (which is the default).
r17880: BAND bug fix
On some intel platforms systems with heavy atoms could fail with the error message Dirac: TOO BAD.
r17677: Density of States (DOS) utility enhancements
The DOS utility has been improved in many ways including much more simple input and speed improvements. There has also been a bug fixed that affected pdos values calculated on the SFO basis.
Changes to the input file format
Comments in the input. The DOS utility now recognizes ADF-style comments in the input file. Any line beginning with an exclamation mark “!” or a double colon “::” is considered a comment and is ignored.
TAPE21 keyword. An optional TAPE21 keyword has been added. It can be used to specify a result file from an ADF calculation instead of copying it to the current working directory:
If this keyword is ommitted, DOS will read the molecular data from a TAPE21 file in the current directory, the same as before.
Number ranges. It is now possible to use ranges of numbers in the SFO and BAS specifications inside the PDOS, GPDOS and OPDOS keywords. For example, instead of specifying a long list of consequentive BAS functions as
GPDOS BAS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 BAS 101 102 103 104 105 106 END
one can write it using ranges, which is completely equivalent:
GPDOS BAS 1:16 101:106 END
ATOM and ATYPE keywords. New keywords have been added for specifying sets of functions inside the PDOS, GPDOS and OPDOS input blocks. It is now possible to select functions based on the atom number or type and the type of atomic orbitals. Some examples:
! Select all 3d functions of the first atom GPDOS ATOM 1 3d END ! Select all p-type functions of the first atom GPDOS ATOM 1 p END ! Select all functions of the first atom GPDOS ATOM 1 END
Please note that atomic numbers are specified in the input order (as opposite to the ADF’s internal atom order). Below are some examples of selecting atom types, which is equivalent to specifying all atoms of the same type one by one.
! Select all functions of all platinum atoms GPDOS ATYPE Pt END ! Select all f-type functions of all platinum atoms GPDOS ATYPE Pt f END ! Select all 6s functions of all platinum atoms GPDOS ATYPE Pt 6s END
Only one ATOM or ATYPE specification per line is allowed but it is possible to put any number of them into one *DOS section, for example:
GPDOS ATOM 1 3d ATOM 2 p ATOM 3 END
Note 1: Mixing ATYPE and ATOM keywords inside the same block is allowed but it is not allowed to use ATYPE or ATOM keyword together with BAS and/or SFOs.
Note 2: In contrast to the BAS keyword, which produces wrong results when used with d- and f-type functions, using the ATOM and ATYPE keywords in such cases yields correct results. The reason is that the s and p components of d– and f-sets of primitive functions, respectively, are projected out before calculating partial and overlap DOS.
Bug fix in the PDOS of SFOs
In the PDOS values calculated on SFOs, there was a bug caused by the fact that the SFO overlap matrix, as saved by ADF on TAPE21, is not normalized. This does not pose any problem for the GPDOS and OPDOS because the eigenvectors are scaled accordingly so the total result is the same. However, the PDOS formulas assume that the overlap matrix is normalized and thus produce wrong results if it’s not. After the fix, the SFO overlap matrix is normalized and the eigenvectors are re-scaled before use.
The speed of DOS calculations has been greatly improved by using BLAS calls where possible. This yields about an order of magnitude speed-up for a 2000 by 3000 matrix. For example, calculating GPDOS of all 64 carbon atoms of a 161-atomic organometallic complex takes about 8 seconds on a 2.5GHz Intel Core 2 Duo T9300 processor.
r17668: Bugfix GuiPrefs: the default for the F atom could not be set
r17609: Bugfix Quild
This fixes the error Failed to create intermediate z-matrix for delocal coords.
r17565: BAND incorrect rigid motion option with constraints
When using constraints during a geometry optimization, the estimation of the Hessian was based on the assumtion that normal rigid motions should be applied. These are now disabled in such a case.
r17537: BAND Brillouin zone volume error for large unit cells
For very large unit cells the Brillouin zone becomes very small. In such cases the relative error could become quite larger, leading to a program termination of BAND. Now it is also tested if the absolute error is significant.
r17537: BAND performance issue geometry optimization
Do not always store the history of density matrices during a geometry optimization. This is now only needed when using a meta GGA functional.
r17488: Bugfix in handling restart data for the QuasiNewtonOptimizer
This bug was causing ADF to hang during geometry optimization. It was showing up only when the restart file was supplied with a relative path, which means that the file is broadcast to the slave nodes by the master. Since not everything is broadcast by the master but only necessary information the data needed by the optimizer was available on the master node only.
r17465: Bugfix Spin and Occupations panel in ADFinput
Running a guess calculation corrupted the integration parameters
r17406: BAND: nuclear gradients (forces)
In the 2008 release a bug was introduced in the gradient code. Not all systems are affected by it. Only systems with symmetry that have atoms of the same type not being equivalent. A consequence was that (for the systems) affected the energy went up during a geometry optimization.
r17354: bug fix: BAND MetaGGA SCF TPSS in case of small or zero beta density
r17348: ADF2008.01d has been released
r17345: Bugfix converting KF files
Bugfix converting KF files: now variables can have length greater than the used length after conversion. Before, the variables would be truncated upon conversion to the used length.
r17311: Increase the max number of atoms to 30000
r17293: bug fix COSMO-RS: temperature results for different temperatures
Approximate ADF revision number. COSMO-RS revision number r172. Bug fixed in case more than 1 temperature is calculated in case of ‘solvent vapor pressure’, ‘solubility’, and ‘boiling point’, calculations. Only the results for the first temperature were correct.
r17292: bug fix BASIS key: search order for basis sets fixed
When a user performes a non-ZORA calculation, but no basis set is present for the requested element, ADF searches also the all-electron ZORA basis sets as alternatives. However, in that situation (only) ADF always used the largest all-electron ZORA basis set, even if a smaller all-electron ZORA basis set is present of the requested quality. This has been fixed.
r17257: ADF2008.01c released
Fixed an issue on 64-bit Linux that was causing all GUI modules to crash with a “Floating point exception” message.
r17250: bug fix plots: problem with zooming and translating fixed
r17243: bug fix Bader analysis unrestricted calculation
The alpha and beta density are added and next the Bader analysis is performed.
r17205: import following fixes and features from the development version:
Plot UI (in ADFmovie, ADFspectra and Cosmo-RS) slightly changed
The main purpose of the change is better and more flexible handling of multiple curves within one plot. This is currently used in Cosmo-RS and ADFspectra (for VCD plots).
To adjust axes details, click next to the axes (outside the plot field). Thus, you have one dialog for the Y axes, and another for the X axes. If a second Y axes is present it also has its own dialog.
To adjust curve details (show points, colors, and so on) or global plot details, click below the X axes as this is combined with the X axes details.
Zooming with the mouse outside the plot window will zoom exclusively the X or one of the Y axes, depending on where the mouse is located.
ADFspectra now displays the angle in case of a VCD spectrum
ADFinput now supports setting masses per atom (for different isotopes)
Right click on an atom, and use the pop-up menu to set the mass of that atom (or the whole selection). The masses are used by ADF (using the AtomProps key), and are relevant for frequencies and releated data.
Bug fix ADFspectra: VCD information was not read correctly from .t21
r17189: BAND: symmetrize nuclear gradients
During a geometry optimization the symmetry of the system could slowly get lost (causing errors in the symmetry detection routines). Now always symmetrize the nuclear gradient.
r17151: BAND: relativistic MetaGGA calculations
Calculations combinating ZORA and MetaGGA stopped prematurely due to an error in the run configuration.
r17111: ADFview bugfix: handle many orbitals in field-popup properly
r17095: ADF2008.01a released
r17071: Add ATOMPROPS key to make it easier to use different isotopes
First make special atomic fragments in the ATOMS block (by modifying the element name). Next, use the ATOMPROPS key to define extra parameters to the CREATE line for particular fragments:
Atoms N 0.000000 0.000000 0.010272 H -0.471582 -0.816803 0.407861 H.D 0.943163 0.000000 0.407861 H.T -0.471582 0.816803 0.407861 End AtomProps H.D m=2.014101778 H.T m=3.01604927 End Basis Type TZP End
In this particular example the ATOMPROPS is used to set the masses of the H.D and H.T atoms. You can also use it to set the nuclear charge (q), see the create run options in the ADF manual.
NOTE:The ATOMPROPS key can only be used in combination with the BASIS key.
r17065: Bug fix ADFspectra: VCD information was not read correctly from .t21
r17032: ADFspectra fixes for y-axes
Now you can choose to keep the peak height or the peak area fixed when changing the peak width. Also, change of units of the x-axes has no longer any effect on the values shown on the y-axes.
r17017: Double click in ADFjobs on .out, .err and .logfile now open in ADF-GUI
To open those files in a text editor, keep the control key pressed while double-clicking these files.
r17012: ADFmovie: option to scale displacements
Now you can scale the normal modes within ADFmovie (the displacements with respect to the molecular structure), either while viewing the movie or while viewing displacement vectors. To do this, use the Scale Displacements command in the View menu.
r17007: ADFmovie: fix displacement vectors
Displacement vectors are mainly used to visualize normal modes via ADFspectra. After showing and hiding displacement vectors, you could not show and hide them again without restarting ADFmovie.
r16996: ADF2008.01 released
ADF version 2007.01 subreleases
- r16348: ADFview – inversion coloring COSMO surface charge density
- r15433: Bugfix ADFinput: do not allow Fragment Analasys runs if job name contains spaces
- r15424: Bugfix ADFjobs when remote machine uses IBM LoadL
- r15151: Bugfix in the restart of analytical frequencies from a TAPE13 file after crash
- r15126: COSMO – bug fix: disable DISC option when C-Mat POT is specified
- r15025: ADFinput – bug fix Solvation Details handling charges
- r15007: Updated HP-MPI version for 64-bit Linux to 22.214.171.124
- r14896: Update ADFLaunch to work with Mac OS X 10.5 (Leopard)
- r14869: ADF-GUI: bug fix in reading atom charges (wrong order)
- r14860: ADFview – bug fix viewing orbitals r14615
- r14658: ADFview – bug fix visualization COSMO charge density
- r14615: ADFview – bug introduced viewing orbitals
r14500: 2007.01c (December 21, 2007)
- ADFinput did not make a correct job-file for NMR spin-spin couplings, job stopped with: TAPE10 already existed
- Bug fixed correct bonding energy in case of 1 rotated fragment, which is the whole molecule.
- Fixed a problem with SCM_TMPDIR on Windows
r14075: 2007.01b (November 16, 2007)
- All .run files in the examples directory have been modified to be used with ADFjobs
- Handle dummy atoms properly with frequencies calculations
r13849: 2007.01a (October 22, 2007)
- Sun Solaris (SPARC and x64) version
- Floating license code could occasionally get a problem with looping pids, only relevant for users with a floating license
- SCM_USETMPDIR=’no’ was not working properly (should behave the same as not set)
- Efficiency improvement in the I/O buffering code, noticable in excitation calculations
- Work-around for MPI libraries that cannot handle large messages
- Fixes in start script, especially relevant for HPMPI
- Could not specify C(2) symmetry in symmetry details panel
- XC OLYP mistakenly used BLYP in ADF
- Remove Densities panel as they should be generated on the fly by ADFview
- Default convergence criterium COSMO charges same as in ADF, namely 1.0e-10
- Zmatrix dihedral sign fixed (could lead to wrong enantiomers if using Internal coordinates in the geometry optimization))
- Static Hyperpolarizability option in ADFinput did not work
- Scene lights intensities were not updated when changed in ADFview
- Show Hirshfeld charges as well in ADF-GUI when using atomic fragments
- Do not show interactions when opening a new file (sometimes this was too slow)
- ADFmovie now searches for ffmpeg (when the Save Movie command is used), and shows an informative error message when not found
- Tranfer geometry to ADFinput failed when multi-letter elements were present
- Write proper xyz file on Save Geometry command
- ADFjobs did not get proper information from ADFinput for jobs that contain spaces in their name
- Improve text in dialogs to user
- Only ask for confirmation to run with default queue when more than one queue defined
- Bugfix for the memory deallocation error in fitrsp
- Fixed the program crash at the end of TD-DFT calculations
- Fixed crash when asking for too many formfactors
- Fixed symmetrization bug in gradients of TiO2 (for systems with nonsymmorphic space groups)
- Fixed failure to symmetrize slightly asymmetric inputs. Because of conservatism this is only done for slabs.
r13416: 2007.01 (August 21, 2007) released
ADF version 2006.01 subreleases
2006.01d (March 9, 2007)
- Fixed an issue when Windows- or Mac-style end-of-line characters in the license file triggered a ‘LICENSE CURRUPT’ message
- 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.
- 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.
- 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
- 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.
- Fixed a bug for NMR spin-spin couplings in case the DSO or PSO term is calculated for more
than 1 perturbing atom.
- 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’)
- 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) released
ADF version 2005.01 subreleases
2005.01b (October 11, 2005)
- PC Linux 64 (Nocona and Opteron)
- PC Linux RedHat 7
- .adf files written by old ADFinput versions could not be read
- import coordinates problem: lookup of atom names and charges did not work
- when saving a .adf (and .run) file outside SCM_RESULTDIR, the logfile would not display properly
- when opening a .adf file, ADFinput did not check for updated .t21 files in SCM_RESULTDIR
- on some platforms (at least macosx and windows) excitation spectra did not work in ADFspectra
- the status field (lower left field) in ADFinput and ADFmovie now remains visible also for small window sizes
- updating the coordinates in ADFinput from .t21 (after Open or Revert) now also works after an optimization using internal coordinates
- ADFlevels did not handle interactions with core orbitals properly, leading to crash when showing interactions
- ADFlevels crashed when showing interactions of old .t21 files
- adfspectra now can read frequency data from .t21 produced by SD
- after importing from t21, the undo stack is updated properly
- problem with Help menu fixed (Macintosh only)
ADF-GUI new features:
- delocalized optimization added
- integration grid smoothing option added
- the symmetric displacements and IR-visible modes only options are added for frequencies runs
- list of available Hessian update schemes updated
- SD added
- spin-flip excitations added
- adfinput only updates coordinates from t21 when the matching .adf file is older
- saving while old job results available now always activates save as
- by default hide bonds to hidden atoms (existing .scm_guirc files will override this)
- transition state search template now specifies BOFILL hessian update scheme
- by default, do not run densf any more (default changed in templates)
- when adjusting distances, angles or dihedrals the first selected atom determines always the group to be moved
- when running an optimization, adfinput now detects finished run and suggest to update coordinates
- moved actinide with 6p frozen core to atomicdata/OLD directory,
such large cores can give unreasonable results
- work-around for XLF compiler bug on IBM AiX – memory leak in a KF routine leading to ADF crashing
- fixed the issue with segmentation faults during the 1-st SCF cycle on some, mainly Linux, machines
- SCM_NODOMAINCHECK environment variable added to disable domain checking
- bug fix ADF did not run when the adfhome directory was nested too deep (path too long)
- added mPBE functional, fixed some references in list of meta-GGA XC functionals
- error handling BLYP if LDA VWN is specified
- BP86 shortcut
- bug fix for exchange-only REVPBEx, RPBEx, MPBEx
- allow DRF input keys with spaces at the beginning
- bug fix DRF which could cause segmentation faults
- bug fix CINEB if numer of stored geometries too large
- bug fix accuracy gradients closer to adf2004
- bug fix symmetric frequencies for linear molecules
- bug fixes parallel COSMO (was crashing)
- bug fix reading restart file TAPE21 (frequencies) generated by adf2004.01
- when using the BASIS key, all ALLOW options are now also passed to the create runs
- bug fix passing around unallocated (and unused) array caused segment violation on at least compaq
- bug fixes dividing by zero of unused variables which caused segment violations on at least compaq
- license code could cause segment violation
- fixed issue with pdb2adf when SCM_USETMPDIR variable is set
- I/O buffer size was set too small due to wrong handling of the SCM_IOBUFFERSIZE variable
- SCMLICENSE variable was not passed properly from main task to child tasks, sometimes leading to license errors
2005.01 (August 26, 2005) released