FHI-aims, version 210716_3
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
WannierCenters.f90
(Christian Carbogno): This gives the correct polarization output when using GNU compiler.calculate_fock_version 4
evaluate_fock_matrix
calls for post-SCF methodsspecies_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).
(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!)
(Florian Merz)
calculate_fock_matrix_version
default to 4
calculate_fock_matrix_version 0
is deprecatedWe 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: