ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
None of the keywords have any default within ASE,but do check the defaults set by FHI-aims. If there is a keyword
that you would like to set and that is not yet implemented here, it is trivial to add to the first few lines of the aims
calculator in the file ASE/ase/calculators/aims.py .
Describing the basic physics of the system:
keyword type
xc str
charge float
spin str
relativistic list
use_dipole_correction bool
vdw_correction_hirshfeld str
k_grid list
Driving relaxations and molecular dynamics:
keyword type
relax_geometry list
max_relaxation_steps int
n_max_pulay int
sc_iter_limit int
restart_relaxations bool
MD_run list
MD_schedule list
MD_segment list
Output options:
keyword type
output_level str
output list
cubes AimsCube
See below for a description of the volumetric cube file output interface AimsCube
Keywords for accuracy settings:
keyword type
sc_accuracy_eev exp
sc_accuracy_etot exp
sc_accuracy_forces exp
sc_accuracy_rho exp
compute_forces bool
Keywords to adjust the SCF-cycle
keyword type
charge_mix_param float
prec_mix_param float
spin_mix_param float
KS_method str
restart str
restart_read_only str
restart_write_only srt
preconditioner list
mixer str
empty_states int
ini_linear_mixing int
mixer_threshold list
occupation_type list
Note:
7.14. Calculators 125