When using the builder and selecting a molecule via the file select icon, the builder would crash. For some space groups between and and some wyckoff positions the generated postions were incorrect. The affected groups are,, At the same time ffmpeg special handling of space groups with the Trigonal-R lattice was reverted introduced at revision r To use the feature, set dumpcb to 1 in the control file. To get a list of bonds at iteration after a calculation, use the following commands: Which bonds are listed is controlled by the cutof3 parameter in the control file, which specifies the minimum bond order and is equal to 0. Fixed a bug in srtbon2 used with non-zero iconne in the control file. This bug would result in incorrect bond order for pi-bonds. Interaction lines were sometimes incorrectly drawn sometimes not taking the extended width of degenerate levels into account. If the integration option was used, the produced files would have overlapping names for integragtion 2. The XC potential menu has been fixed: Only the BAND options were shown, thus the hybrids did not show up for ADF calculations. To use the feature, set dumphb to 1 in the control file. To get a list of hydrogen bonds at iteration after a calculation, use the following commands: In each atom triple, the 1st atoms is the acceptor, 2nd — the H and the 3rd atom is the atom bonded to H. Occasionally the D3 dispersion correction may yield a bumpy potential energy surface. In such cases lowering the k3 parameter will smoothen the surface. The qqq is 4, the advised alternative is 3. This effectively defines a new functional. The command line arguments passed to ffmpeg have been changed to make them compatible with the latest ffmpeg. Also, on windwos the default movie type is now. Note that you can specify the file name with an extension, and that the extension actually determines the file format to be produced via ffmpeg. If EDITOR is set in the environment, that editor will be used. Otherwise gedit is the default. If gedit is not found, vi inside an xterm window is the default. When you were viewing a movie with a graph, and then used the Open command to open a different file to view, the graph data was not properly reset. As a result the graph shown was incorrect. This has been fixed. A minor new feature: Users who downloaded a r version should update to r or later. The change introduced with r causes rxkf files to be corrupted. Another fixed bug is related to non-reactive input of reaxff. Without the fix the number of molecules can still change with time. Note however, that even though the bonds identified at the first step of simulation are kept throughout the non-reactive steps, their bond orders do change over time. This means that analysis of molecules based file the updated bond orders may result in molecules different from the 1st step. Some basis sets have empty file orbitals. In combination with spin-unrestricted options the error message InitialPMat: This non-default use of unscaled ZORA spinor energies produsced incorrect results for spinorbit coupled NMR icw hybrids. The energy function during geometry optimization contained the MM energy twice. This has been fixed now. The bug existed in all ADF versions. Any calculation done with the NMR single-dipole method with more early band versions should be considered wrong. For NMR supercell method there is now an option that will make the result independent options lattice translations of the NMR atom, so that the user does not need to worry whether or not the probed nmr atom is central in the unit cell. Currently by default they are not. When making a slection by dragging a ffmpeg with left mouse and shift keydoing this again will now extend the selection with the new items as it did in ADF In some cif file the translational part of the operators is given as a floating point number rather than as a fraction. This was not properly recognized. When using the SSB-D funtional this incorrect warning appeared— WARNING: Ffmpeg added with factor 1. The t21 files now are opened in ADFview, not in the KFbrowser, when giving them as cmd line argument to adfjobs. The …-water force fields have been renamed to …-H2O, some force fields have additional elements based on the references shown. The old NiCH force field contained also parameters for other elements, but the origin of these parameters is not known. So it has been moved to undocumented, and the new NiCH force field has only the Ni C H atoms, matching the references. The GridBasesAIM keyword did not work when there were no frozen core electrons. The AIMBondPaths keyword did not work when the number of critical points exceeded During a geometry optimization with constraints the diagonalization of the Hessian could fail in a low level routine DSTEGR2A. Some CIF files have multiple DATA elements. The importer searches for the first one that contains atoms. If you first make a crystal with bonds across unit cells using the BANDinput modenext switch to ADFinput, the resulting ADF job script contains a malformed GUIBONDS key. This causes ADF to crash. A work-around is to delete the GUIBONDS block key from the run script. The final bond energy was correct. In some situations deleting atoms in a periodic system could break the GUI non-existent bonds were deleted. Errors in the following forcefield files have been fixed: ReaxFF users who run calculations with these forcefields should update their ADF distribution. The errors in AB and CHO forcefields mainly deal with hydrogen bonds, which is probably not that important in the systems for which these forcefields are targeted. The errors in the ZnHO file were more severe so one should repeat their calculation using this forcefield. Instead of stopping of ADF, ADF will now print warning messages like: Now the lattice vectors are correctly pasted for example when copying a structure out of a BAND-logfile. For periodic systems, when reading a logfile of a calculation where the lattice was optimized: If you have a periodic structure first with bonds between cells, and then switch to ADF, you could not save the run script. The input input Cm. The qqq frame would contain the wrong atom positions. This has been fixed, and now also the gradient background is retained. Another bug fixed is where switching could cause drawing problems when the selection was not empty. The basis set dependency criterion was changed from 1e-5 to 1e-8, thus avoiding often encountered unneeded dependent basis errors. There was a bug in ADF for parsing of Grimme DFT-D3 correction parameters: This can be a problem for the Minnesota M06 family where the s8 parameter PAR3 in ADF needs to be zero. Setting it to 1e is a workaround. ADFview offered to display the WS cell even if the data for it is not available. When a users used the menu, ADFview would crash. Fixed a bug for unrestricted spin-orbit coupled hybrid calculations qqq the collinear and noncollinear approximation. This bug still exists in older versions of ADF. Communicate the amount of memory between nodes to make sure all nodes calculate the same number of passes. When using the transfer coordinate feature where you push the coordinates of some selected frame in ADFmovie to ADFinputthe bonds could be wrong in cases of periodic systems when molecules cross the unit cell boundary. This is qqq significant rewrite of the code that handles periodic details, both for setting up jobs and for visualizing results. For the user the effect is that display of periodic systems is much faster, bonds between periodic cells are now visible created by GuessBondsand many bugs have been fixed that had to do with periodicity. A minor detail is that for more atoms colors have been defined, and the default color has changed. If you do not like the new colors, you can change them via the Preferences in the SCM menu. When you have internet connection troubles while running a job, the. This should be solve but is hard to test…. Fixed a bug for unrestricted spin-orbit coupled hybrid calculations in the collinear and noncollinear approximation, in case the calculation was performed in parallel. Note this bug is fixed only in ADF and the development snapshots. The program occasionally detects ffmpeg too low symmetry. With lattice vector optimizations this could lead to the error: However, for excited state optimizations, the HF percentage was not recognized, and an error messaage was produced: Often the main menu did not work properly, fixed. The alternative of changing the molecule view option via the regions details was not broken. Thus for periodic calculations with DFTB or UFF the lattice vectors were incorrect in the visualization of the results if the lattice vectors are not symmetric. The program might stop with: This occurred for systems with a non symmorphic space group. The most common occurance will be if your MOPAC license is expired while you still have a valid license for other GUI modules. A work-around is to delete the expired license targets manually from the license file remove also the encrypted lines for these targets, otherwise qqq license file will be corrupt. This requirement has been removed, so users can now easily open a result from from an FCF calculation. ADF may hang due to a deadlock in situations when running in parallel on multiple nodes. The deadlock occurs when some nodes ffmpeg only one process of a job running while other nodes have more than one process from the same job. The case when all nodes have either multiple processes or options single process from the same job running is not affected by the bug. A tool to read the Mopac results tokf was not options included in the distribution. As a result, visualization of Mopac results did not work. When slicing a crystal, making a slab, the resulting atoms would have their number of connectors reset to 1. This has only effects on the visual display of slabs. Please see Release notes for a list of new features and improvements. Free trial Toggle navigation. ADF Modeling Suite Collaborations Support About us Search. Changelog bug-fixes ADF ADF bug-fixes r Fix background color for images in HTML reports via ADFjobs r Fix potential problem with ADFjobs, changes to the options field were sometimes not sticking r Fix conversion of ReaxFF rxkf files to gromacs trajectories via adfreport r Add StepSize key for phonon calculations with BAND in GUI r Bug with band when doing optimization with one k-point r Mopac binaries updated r Avoid crash with display of angles in GUI of degrees r Fix Builder in ADFinput When using the builder and selecting a molecule via the file select icon, the builder would crash. Read ReaxFF lattice vectors after a minimization via ReaxFF r Add input option to store individual covalent bond energies to the kf file Input use the feature, set dumpcb to 1 in the control file. ADFinput now update lattice vectors after ReaxFF run r ReaxFF bugfix for fixed connectivity iconne not 0 and pi bonds Fixed a bug in srtbon2 used with non-zero iconne in the control file. Fix info for CaSiAlO ReaxFF force field file Due to file typo this force field file did not show up in the force field menu in ReaxFF GUI. Fix run-time updates of the rxkf file Now it should again be possible to watch the progress of a reaxff calculation in ADFmovie. Minor change to BAND run script Now input RUNKF result file is copyied back by the. Fix SimpleMM license message file using SimpleMM preoptimizer in ADFinput r Restarting QMMM calculations from a file without QMMM restart data. In such a case, the QMMM will be initialized from scratch. ORD with numerical integrals r Fix ADFjobs on Mac OS X Mountain Lion: Fix builder broken in previous fix r Fix sequential queue Sometimes multiple jobs started running, hopefully fixed r Fix Report Tool for NMR shieldings in ADFjobs r Fix Prepare Tool in ADFjobs If the integration option was used, the produced files would have overlapping names for integragtion 2. Do not copy kf file to vels file for ReaxFF restarts The GUI only supports restarts from the KF result file r ADFmovie with lattice optimizations in BAND fixed The lattice vectors history only in adfmovie where incorrectly read transposed. ADFjobs click in job-icon fixed In rare cases periodic systems were opened in non-periodic mode r Fix adfmovie window sizes with graphs present r FIx crash on windows when using the options wheel outside a GUI window r Fix ADFinput BUILDER when selecting molecule with a space in its name r Try to fix ADFmovie opening logfile when result files are available, and improve resize behaviour r Add an option to store individual hydrogen bond parameters to the kf file To use the feature, set dumphb to 1 in the control file. MOPAC binaries updated r Fix hopefully adfmovie save movie via ffmpeg The command line arguments passed to ffmpeg have been changed to make them compatible with the latest ffmpeg. Check for new version in ADFinput did not work properly not finding new versions r Fix Help menu Rotate and Select items in ADFview and ADFmovie r The GUI uses now gedit as default editor on Linux If EDITOR is set in the environment, that editor will be used. Use of MetaGGA postSCF option in BANDinput together with MetaGGA XC produced non-working input for BAND r ESC-key in some GUI modules like ADFmovie In some GUI modules pressing the ESC key caused an error message. Fix adfprep -m option with rkf files from DFTB or MOPAC r Fix reading MOPAC results in the GUI when using the MOPAC mozyme option r Fix running MOPAC from the ADF-GUI for windows r Bugfix for the change in r and a fix for ffmpeg reaxff. Fix SCF convergence with ExactDensity r Fix MOPAC distribution The MOPAC executable was not included in the distribution by mistake r Mopac updated to MOPAC, PM7 and PM7-TS added in the MOPAC-GUI r When using DFTB parameter sets that need to be enabled in your license, warn about this in the GUI The DFTB. Now the GUI will warn users of the input. Running ADF or ffmpeg other computational task will now prevent Windows from sleeping. ADFinput fix multiple marquee selectons When making a slection by dragging a rectangle with left mouse and shift keydoing this again will now extend the selection with the new items as it did in ADF CIF file importer error operators could be wrong. Start ADFjobs via command line did not use proper module for t21 files The t21 files now are opened in ADFview, not in the KFbrowser, when giving them as cmd line argument to adfjobs. This should also fix opening by drag-and-drop on top of ADFLaunch. Qqq for band AIM calculation: CIF file importer error when lattice angles not 90 degrees. The lattice vectors were input when not all angles were 90 degrees. In ADFspectra the units in the popup balloon for match the units selected by the user for the X axes r Fix final energy reported by SimpleMM in ADFinput r Add information in lgofile when ReaxFF runs in serial mode due to small system size r Diagonalization error During a geometry optimization with constraints the diagonalization of the Hessian could fail in a low level ffmpeg DSTEGR2A. Fix the warning about a senseless unrestricted run It actually might make sense to options spin polarization options when file occupations. EPR menu in ADFinput Selecting None did not do anything, and some consistency checks have been added r Fixed Laplacian value in the AIM critical points output. Fix crystal structures for Perovskite and NiAs lattice parameters were wrong r Keep more precision in lattice vectors file removing noise r Fix Set Center Cell For periodic systems you can translate the system with respect to the cell. Bugfix cif importer Some CIF files have multiple DATA elements. Bugfix ADFinput when making an ADF input with periodic bonds If you first make a crystal with bonds across unit cells using the BANDinput modenext switch to ADFinput, the resulting ADF job script contains a malformed GUIBONDS key. Bugfix ADFmovie reactivate window with logfile visible r Fix the ADF optimizer: Quild option in ADFinput r ADFinput Scanfreq now included with a geometry optimization, followed by frequencies r BANDinput should qqq empty fields for most options After making it non-empty the user was unable to make a field empty again. Fix Cristobalite lattice paramter in the BANDinput crystal builder r Fix deleting periodic selections in BANDinput In some situations deleting atoms in a periodic system could break the GUI non-existent bonds were deleted. Fixed errors in ReaxFF forcefield files. Fix bug in making a scratch dir in GUI r Fix detection of clicks on bonds in GUI In rare cases, a click on a bond would select a different bond. Fix ADFMovie Save Movie Coordinates qqq big systems r Bugfix ADFview qqq with multiple files open r Bugfix in ADFview user interface code r Note bonds are not used in the calculations file are for display only r Fix display of periodic frequencies r Fix bonds after mapping back to unit cell r Fix import or paste of periodic structures Now the lattice vectors are correctly pasted for example when copying a structure out of a BAND-logfile. Fix ADFmovie reading of logfile For periodic systems, when reading a logfile of a calculation where the lattice was optimized: Fix coordinate-editing bug in ADFinput The bug was introduced in r r Fix saving ex-periodic structures in ADFinput in ADF mode If you have a periodic structure first with bonds between cells, and then switch to ADF, you could not save the run script. Fix select commands in ADFinput for periodic systems r Fix SMILES pasting in ADFinput r Fix update problem of the coordinates panel in ADFinput r Fix atom reordering bug in Options r Fix slow update of ReaxFF jobs in input after minimization r Do not show stderr output when a job has been killed r Fix display of Cube files in ADFview r Fix bug in ADFlevels when after changing the units opening or adding more stacks r Fix bug in ADFmovie when saving a mp4 movie The first frame would contain the wrong atom positions. Fix display of lattice vectors when switching between periodic and non-periodic mode in ADFinput Another bug fixed is where switching could cause drawing problems when the selection was not empty. Changed dependency file default for band The basis set dependency criterion was changed from 1e-5 to 1e-8, thus avoiding often encountered unneeded dependent basis errors. Bugfix for CIF reader There was a problem with short loops that had a string value at the same line as the key. Fix display of Amber types in Atom Details in Input r Fix GUI bug introduced in r r Fix BANDinput It was impossible to save a BAND job with the GUI. No more new-style LT for band via ntransit in constraints r Linear Transit preset for Band options r Bugfix display of Wigner-Seitz cell ADFview offered input display the WS cell even if the data for it is not available. Fix hanging ADFjobs when running in background, introduced in r r Bugfix remote jobs monitoring for windows r ADF bug fix unrestricted spin-orbit coupled hybrid calculations Fixed a bug for unrestricted spin-orbit coupled hybrid calculations in the collinear and noncollinear approximation. Bugfix ADFjobs; fix calculations using restarts r Bugfix ADFjobs for fragment calculations on remote machines with explicitly specified fragment files r Bugfix HF exchange Communicate the amount of memory between nodes to make options all nodes calculate the same number of passes r Fix visualization of MOPAC results r Disable automatic electron smearing in case of excited state optimization r Fix bug when transfering files from remote machines The transfered files could end up in the home directory instead of the job directory. ADF analytical second derivatives: Fix GuessBonds for periodic systems other then bulk chains and slabs r ADFmovie bonds in first frame were based on coordinates of last frame r GUI periodic implementation This is a significant rewrite of the code that handles periodic details, input for setting up jobs and for visualizing results. ADFjobs remote job monitoring with bad connections When you have internet connection troubles while running a job, the. ADF bug fix parallel unrestricted spin-orbit coupled hybrid calculations Fixed a bug for unrestricted spin-orbit coupled hybrid calculations in the collinear and noncollinear approximation, in case the calculation was performed qqq parallel. Fix ADFjobs remote job monitoring After the previous fix, tail commands could still be around after a job has finished. ADF analysis hybrid excitation ffmpeg Minor fixes for ADFjobs remote job monitoring r Fix ADFjobs job monitoring issues r ADFmovie had trouble with logfiles of big molecules ffmpeg ADFjobs job error status often was lost, typically after quitting ADFjobs r ADFjobs job monitoring could be confused file kill r MOPAC binaries updated to the latest available from OpenMOPAC r Fixed a bug in ETS-NOCV with hybrid XC functionals r Fix typo in reading of RKF files r Fix ADFmovie Open menu would still show traces of previous molecule r Fix GUI license problem when licence file contains expired options The most common occurance will be if your MOPAC license is expired while you still have a valid license for other GUI modules. Fix PVDOS in ADFspectra r Bug fix in ADFspectra for FCF visualization ADFspectra required a. Important bugfix in shared arrays ADF may hang due to a deadlock in situations when running in parallel on multiple nodes. GUI slicer minor bug fixed When slicing a crystal, making a slab, the resulting atoms would have their number of connectors reset to 1. Products ADF BAND COSMO-RS DFTB MOPAC ReaxFF GUI. EU Projects Our Authors Academic Partners Hardware Partners Resellers. Highlights News Videos Brochure Publications Workshops Webinars.
Does it not follow inevitably that there exist moral principles that are peculiarly Christian and yet sufficiently universal that they can be used to order social structures in contemporary societies.
Most anarchists, unlike Marx, define the state in terms of minority rule.
Does it not follow inevitably that there exist moral principles that are peculiarly Christian and yet sufficiently universal that they can be used to order social structures in contemporary societies.
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