FHI-aims CHANGELOG

How to understand this CHANGELOG (and FHI-aims)

Here, we list a rough overview of recent changes in FHI-aims. A complete record 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 release version 250320

• Output of non-self-consistent exact-exchange band structure files for periodic GW calculations is now optional and can be turned on with the keyword output gw_nscf_exx_only_band. (Min-Ye Zhang)

Bugfixes

• The override flag override_warning_libxc for the Libxc warning can now be put anywhere in the control.in file. (Konstantin Lion)
• Adjusted k-grid consistency checks to be based on reciprocal space, and not on Cartesian space, to properly account for very skewed unit cells. (Konstantin Lion)
• Added stop for external k-grids via k_points_external and generalized_regular_k_grid, and symmetry reduced k-grids via spglib, when used with hybrid functionals. The external k-grid stop can be disabled with flag override_stop_external_k_points. (Sebastian Kokott)
• Fix corner case for Libxc hybrids (e.g. HYB_GGA_XC_CAM_PBEH) where range-separation was not detected. (Sebastian Kokott)
• Bugfixes for serial BSE oscillator strength and parallel transition dipole moment (James Green and Yang Shen)