ZMATRIX WINDOWS 10 KEYGEN
r48659: bugfix Band: linear symmetry detected for non-linear systems This could either happen during the SCC part, or at the very end when calculating the interpolated bands. Often in periodic calculations problems with diagonalization. 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. 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. r49004: Fix a shared memory leak for asymmetric MPI configurations Resolve an issue that may lead to loss of energy when non-reactive reaxff is used with a non-orthogonal unit cell. 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 r49073: Bugfix adfinput: prevent bug with adding H atoms 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. The problem occurs only when the input and the internal order of atoms are different r49110: Bugfix restarting from a vels file
This fix should solve problems with non-converging transition state optimizations when using an exact Hessian matrix. 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 Restart DOS option did not work properlyīand would stop with an error message. The correction is based on the text of the corresponding article. The Na-H-Na angle had the wrong atom numbers, causing them to overwrite the H-Na-Na angle. The NaH forcefield contained a bug in the angle definitions. 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 Changelog bug-fixes ADF Modeling Suite 2014 Bug-fixes r49964: ADF: Fixed a bug that caused excessive stack usage in the function calculating CM5 charges.
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