Examples

This section demonstrates various YAML configurations beyond Si and explores use cases for the RSS workflow.

SiO₂

This section provides guidance on exploring silica models at different functional levels.

# General Parameters
tag: SiO2
train_from_scratch: true
resume_from_previous_state: {}
# Buildcell Parameters
generated_struct_numbers:
- 8000
- 2000
buildcell_options:
- ABFIX: false
  NFORM: '{2,4,6,8}'
  SYMMOPS: 1-4
  OCTET: false
  MINSEP: 1.5 Si-Si=2.7-3.0 Si-O=1.3-1.6 O-O=2.28-2.58
  SPECIES: Si%NUM=1,O%NUM=2
- ABFIX: false
  NFORM: '{3,5,7}'
  SYMMOPS: 1-4
  OCTET: false
  MINSEP: 1.5 Si-Si=2.7-3.0 Si-O=1.3-1.6 O-O=2.28-2.58
  SPECIES: Si%NUM=1,O%NUM=2
num_processes_buildcell: 128
# Sampling Parameters
num_of_initial_selected_structs:
- 80
- 20
num_of_rss_selected_structs: 100
initial_selection_enabled: true
rss_selection_method: bcur2i
bcur_params:
  soap_paras:
    l_max: 12
    n_max: 12
    atom_sigma: 0.0875
    cutoff: 10.5
    cutoff_transition_width: 1.0
    zeta: 4.0
    average: true
    species: true
  frac_of_bcur: 0.8
  bolt_max_num: 3000

# DFT Labelling Parameters
include_isolated_atom: true
isolatedatom_box:
- 20.0
- 20.0
- 20.0
e0_spin: false
include_dimer: false
dimer_box:
- 20.0
- 20.0
- 20.0
dimer_range:
- 1.0
- 5.0
dimer_num: 41
custom_incar:
  ISMEAR: 0
  SIGMA: 0.1
  PREC: Accurate
  ADDGRID: .TRUE.
  EDIFF: 1e-07
  NELM: 250
  LWAVE: .FALSE.
  LCHARG: .FALSE.
  ALGO: normal
  LREAL: .FALSE.
  ISYM: 0
  ENCUT: 900.0
  KSPACING: 0.23
  KPAR: 8
  NCORE: 16
  LSCALAPACK: .FALSE.
  LPLANE: .FALSE.
  METAGGA: SCAN
  LASPH: .TRUE.
vasp_ref_file: vasp_ref.extxyz

# Data Preprocessing Parameters
config_types:
- initial
- traj_early
- traj
rss_group:
- traj
test_ratio: 0.0
regularization: true
retain_existing_sigma: false
scheme: linear-hull
reg_minmax:
- - 0.1
  - 1.0
- - 0.001
  - 0.1
- - 0.0316
  - 0.316
- - 0.0632
  - 0.632
distillation: false

# RSS Exploration Parameters
scalar_pressure_method: exp
scalar_exp_pressure: 100
scalar_pressure_exponential_width: 0.2
scalar_pressure_low: 0
scalar_pressure_high: 25
max_steps: 300
force_tol: 0.01
stress_tol: 0.01
stop_criterion: 0.001
max_iteration_number: 10
num_groups: 16
initial_kt: 0.3
current_iter_index: 1
hookean_repul: true
hookean_paras:
  (1, 1):
  - 1000
  - 0.6
  (8, 1):
  - 1000
  - 0.4
  (8, 8):
  - 1000
  - 1.0
keep_symmetry: false
write_traj: true
num_processes_rss: 128
device_for_rss: cpu

# MLIP Parameters
mlip_type: GAP
ref_energy_name: REF_energy
ref_force_name: REF_forces
ref_virial_name: REF_virial
auto_delta: true
num_processes_fit: 32
device_for_fitting: cpu
mlip_hypers:
  GAP:
    general:
      at_file: train.extxyz
      default_sigma: '{0.0001 0.05 0.05 0}'
      energy_parameter_name: REF_energy
      force_parameter_name: REF_forces
      virial_parameter_name: REF_virial
      sparse_jitter: 1e-08
      do_copy_at_file: F
      openmp_chunk_size: 10000
      gp_file: gap_file.xml
      e0_offset: 0.0
      two_body: false
      three_body: false
      soap: true
    twob:
      distance_Nb order: 2
      f0: 0.0
      add_species: T
      cutoff: 5.0
      n_sparse: 15
      covariance_type: ard_se
      delta: 1.0
      theta_uniform: 1.0
      sparse_method: uniform
      compact_clusters: T
    threeb:
      distance_Nb order: 3
      f0: 0.0
      add_species: T
      cutoff: 3.25
      n_sparse: 100
      covariance_type: ard_se
      delta: 2.0
      theta_uniform: 1.0
      sparse_method: uniform
      compact_clusters: T
    soap:
      add_species: T
      l_max: 6
      n_max: 12
      atom_sigma: 0.5
      zeta: 4
      cutoff: 5.0
      cutoff_transition_width: 1.0
      central_weight: 1.0
      n_sparse: 3000
      delta: 0.2
      f0: 0.0
      covariance_type: dot_product
      sparse_method: cur_points

To switch from SCAN to PBE, simply remove the METAGGA and LASPH entries from the custom_incar settings. All other parameters remain unchanged.