dft-options.yaml

# Absolute path to the top directory where FHI-aims output data will be stored
DATA_DIR: /path/to/rholearn/example/doslearn-aims-tutorial/part-1-dft/data

# Absolute path to .xyz file containing the whole dataset
XYZ: /path/to/rholearn/example/doslearn-aims-tutorial/part-1-dft/data/si_diamond_10.xyz

# The FHI-aims run command, including absolute path to aims executable
AIMS_COMMAND: "srun /path/to/aims.x < control.in > aims.out"

# Absolute path to species defaults directory
SPECIES_DEFAULTS: /path/to/rholearn/example/doslearn-aims-tutorial/part-1-dft/species_defaults/light/default

# Physical settings
BASE_AIMS:
  k_grid_density: 0.01  # k-point density in 1/Angstrom

# Define DOS parameters
DOS_SPLINES:
  min_energy: -20.0  # eV
  max_energy: 13.0  # eV
  interval: 0.05  # eV
  sigma: 0.3  # eV