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:

• species_defaults/defaults_2010
• species_defaults/defaults_2020

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:

• light_spd: The former light species defaults of default_2010 for the elements 13-17, 31-35, and 49-53. These settings are of use for simulations, where the former defaults were sufficient and very light computational settings are needed (e.g. MD simulations).
• light: Updates compared to default_2010: Be(+3p), Al-Cl(+4f), K(radial_base,cut_pot), Co-Ni(+ionic 4p), Ga-Br(+4f), Kr-Sr(radial_base,cut_pot), In-I(+4f), Xe-Ba, Rn(radial_base,cut_pot)
• intermediate: now, complete set of elements 1-86. Derived from the tight species defaults, however, with focus to provide good but still affordable accuracy for hybrid DFT calculations.
• tight: Updates compared to default_2010: Mn(+3d function), Zn-Kr(+5g function), In-Xe(+5g function)
• really_tight: Updates compared to default_2010: Zn-Kr(+5g function), In-Xe(+5g function)

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)

• Periodic structure can be initialized with charges, too. Example:

  lattice_vector      0.00000000      2.12771929      2.12771929
  lattice_vector      2.12771929      0.00000000      2.12771929
  lattice_vector      2.12771929      2.12771929      0.00000000
  atom_frac       0.00000000      0.00000000      0.00000000 Mg
      initial_charge 2.0
  atom_frac       0.50000000      0.50000000      0.50000000 O
      initial_charge -2.0

• A reasonable guess of the initial charges helps to reduce the number of SCF steps for materials containing ions (chemical intuition helps!)

Memory improvements for Hartree-Fock calculations

(Florian Merz)

• New data layout for Fock-Matrix stored in Pulay mixer history reducing memory consumption of Pulay mixer by a factor of 4
• Changes calculate_fock_matrix_version default to 4
• calculate_fock_matrix_version 0 is deprecated

Further Implementations/Fixes/Changes

• Script to get a free port with i-PI and FHI-aims (Thomas Purcell)
• DFPT: Rearranged DFPT XC evaluation so it can be used with LibXC. Disable XCs that don’t return correct 2nd order derivative. Fix bug dfpt polarizability with spin collinear and pbe (Andrew Logsdail).
• rlsy_symmetry: Some fixes that prevented rlsy_symmetry to proceed for some crystals. Should now work much smoother. (Sebastian Kokott)
• update ELSI to v2.8.1 (Yi Yao)
• Updated documentation about phonons and vibrations (Alaa Akkoush, Mariana Rossi, Florian Knoop, Christian Carbogno)
• Loosen lattice vector check on z components for dipole correction to allow passing python rounding errors (e.g. when used with ASE) (Roman Kempt)
• Friction double delta & effective potential couplings (experimental): effective potential type couplings (where S1 is essentially set to zero), the low temperature limit expression (with double delta functions) (Connor Box)
• Periodic GW self-energy for GPU (CUDA, experimental) (Yi Yao, Ruiyi Zhou)

Changes/Updates in the FHI-aims ecosystem

New Website and Logo

• We incrementally start to update the FHI-aims web content. Please check out the new FHI-aims website here: https://fhi-aims.org
• The new FHI-aims logo can be downloaded here: https://fhi-aims.org/materials

Public Tutorial Repositories

• We initiated a new infrastructure for hosting tutorial content here: https://gitlab.com/FHI-aims-club/tutorials.

• Everyone is welcome to host their tutorials related to FHI_aims there, too

• Currently available:

  • Basics of Running FHI-aims
  • FHI-aims for transition metal oxides