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Can you take zmatrix and ev test together11/25/2023 ![]() ![]() Ag with 4d^10 5s^1) were not plotted correctly for DFTB calculations with the QUASINANO parameter sets. The orbitals of elements where the energetically lowest valence shell are not s-orbitals (e.g. r64844: DFTB: Fixed orbital plotting issue for certain elements r64860: Reaxff: fixed a bug that was causing incorrect info to be written to the molfra_ig.out file. Energy would go up during a geometry optimization. ![]() r64889: BAND: Gradients wrong for MetaGGA functionals. The program now checks for this, and stops if this is the case. Not all NOCV orbitals pair! The results might be useless! Usually this is caused by having fragments with fractional occupations. r64998: Update IntelMPI runtime to 2018 update 2 r64950: BAND: PEDA-NOCV gives warning (due to fractional occupations in fragment). This problem affects only the Windows and Mac versions. r65020: Fixed a stack overflow problem in the “green” module. r65087: Fixed an incompatibility between FDE (frozen density embedding) and the approximate exited state methods (sTDA, sTD-DFT, TD-DFT+TB) in ADF r65025: Restrict the max amount of shared memory in the HF exchange on windows to 8GB because anything larger than that seems to cause segfaults. r65226:Enable AVX512 vectorization on 64bit Windows, Linux and OSX. r65236: Correction for degenerate frontier orbitals and atoms order (input vs internal) in the reactivity descriptors code based on the suggestions by Jorge I. Note that the key dependency is internally used in case of (meta-)hybrids, with a rather large value for determining whether basis functions are dependent. This bug may appear if dependent eigenvectors are removed from the valence space. r65330: bugfix ADFview when chaninging bond orders.Ĭhanging the bondorder of a bond in ADFview (for visual purposes only) lead to the error invalid command name "Notebook::MainPage" r65273: ADF: fixed a bug for X2C icw DEPENDENCYįixed a bug for relativistic X2C calculations in case of linear dependence of basis functions. cry file failedįor example adfprep -t BAND-SP -m $ADFHOME/atomicdata/Molecules/Crystals/Cubic/CsCl.cry#MgTl imported CsCl instead of MgTl. r65386: bugfix adfprep: importing a substructure from a. This also means that the default changed from 1.0e-9 to 1.0e-6, which should be sufficient for absorption spectra. It now uses the Excitations%Tolerance keyword to determine the convergence threshold. Previously the convergence threshold on the residual for TD-DFT+TB calculations with the iterative solver was always 1.0e-9. r65397: TD-DFT+TB now honors the tolerance set in the Excitations block Now, a more robust algorithm is used for determining the super-cell used in the fuzzy-cells partitioning. As a consequence, some integration points could get an incorrect integration weight. r65403: Band bugfix: Becke grid issue for small unit cellsįor small unit cells, the MPV-fuzzy-cells partition function was not using a large enough super-cell. r65425: ADF: fixed a bug for open shell excitations with RS LibXC functionalsĪ bug was fixed for RS LibXC functionals, like LibXC CAM-B3LYP, in case one performs an unrestricted excitation calculation. r65624: Flexmd: Fix CV calls in UmbrellaSamplingJob r65591: Reaxff: read moladd.vel file in free format instead of (3d24.15). This subrelease of ADF2017 contains bugfixes, and the linux/intelmpi version ships with IntelMPI 2018 update 2 to solve issues when running on multiple nodes. Simple linear tri-atomic molecules should still be optimized in Cartesian coordinates. r65713: Improved stability of geometry optimizations for molecules containing linear angles. r66635: Fix check for XC with analytical frequencies compatibility: BP-D3(BJ) does work with analytical frequencies. ![]() r67182: Fix atom order when displaying the DOS or (fat)bands per atom for BAND calculations. This subrelease of ADF2017 is the last planned release of ADF2017. Changelog bug-fixes ADF Modeling Suite 2017 r67691: (September 4th, 2018): ADF2017.114 released
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