Trunk Changelog

New features and major improvements to the last ADF Modeling Suite release, listing last changes first. The revision number corresponds to that of the development snapshots.

r77682: FIRE is now the default optimization method for lattice optimizations.

r76833: Non-isotropic external stress in AMS

It is now possible to perform lattice optimizations (and compute certain PES properties) under the effect of a non-isotropic external stress. See the input option EngineAddons%ExternalStress for more details. The input option for hydrostatic pressure has also been changed from GeometryOptimization%Pressure to EngineAddons%Pressure.

r76588: Input keywords that expect a single real number now also accept fractions (of integers).

r76531: Driver level parallelism in AMS is now enabled/configured automatically

r75884: L-BFGS optimizer added to the AMS driver

r75811: ADF: spin-unrestricted fragments

In ADF there existed the method to simulate spin-unrestricted fragments with the key FRAGOCCUPATIONS. Now one can use real spin-unrestricted fragments if the key UNRESTRICTEDFRAGMENTS is used, the key FRAGOCCUPATIONS should not be included in that case. If spin-unrestricted fragments are used the full complex must also be calculated spin-unrestricted, which means that the key UNRESTRICTED is required, and in addition the CHARGE key and/or the IRREPOCCUPATIONS block key must be included.

r75613: AMS: custom path through Brillouin zone for phonon dispersion curves

When computing phonon dispersion curves, it is now possible to specify a custom path through the Brillouin zone. See the BZPath option in the Phonons input block. This option is also available in the GUI Phonons panel.

r75138: ADF / BAND / AMS driver: Grimme's D4(EEQ) dispersion correction has been added

It can be enabled in ADF and BAND using "Dispersion Grimme4" in the XC block. Within the AMS driver, the D4 dispersion correction can also be used by attaching the D4Dispersion addon to any engine, see the AMS driver manual. Note that the D4(EEQ) dispersion correction can not yet be used for periodic structures.

r74994: input syntax improvements for lists of numbers

Input keywords that expect lists of numbers can also now be specified as ranges by using a Python slice-like notation, e.g. 1:5 is equivalent to 1,2,3,4,5.

r74884: ADFInput: new option to transform primitive cells to conventional cells.

r73810: (April 10th, 2019):AMS2019.101 released

AMS2019 has been released. Please see Release notes for a list of new features and improvements.