FHI-aims 210716 Release – CHANGELOG

FHI-aims, version 210716

How to understand this CHANGELOG (and FHI-aims):

Here, we list a rough overview of recent changes in FHI-aims. A complete record of is available directly through the FHI-aims GitLab. Every user is welcome and encouraged to gain access to the FHI-aims GitLab. The GitLab repository is also the location where bug fixes, improvements etc. will be made available.

A final general note: Please have a look at the growing Wiki in the FHI-aims GitLab. You’ll find helpful information about compiling and running FHI-aims: https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/home

Changes since the release version 210226

Update on the species_defaults

(Maria Dragoumi, Volker Blum)

The FHI-aims NAO species defaults are now available in two versions:

The defaults_2010 contain the standard species defaults prior to this release. We recommend to use the re-worked defaults_2020. The header of each species defaults file also logs updates of its defaults.

Five defaults are provided in defaults_2020:

The updates of the light, tight, and really_tight defaults are the results of a careful analysis of the Delta-Code DFT (DCDFT) Test (71 solids). So the updates should improve the accuracy of an element for the material class (insulator or metal) that is present in the DCDFT Test (e.g., the Be crystal is metallic in the test, but may be an ion for some other systems).

Initial Charges for periodic systems

(Saeed Bohloul)

Memory improvements for Hartree-Fock calculations

(Florian Merz)

Further Implementations/Fixes/Changes

Changes/Updates in the FHI-aims ecosystem

Public Tutorial Repositories