settings.yaml

potential:
  supercell: {target: [1, 1, 1]}
  kind:
    kc-z: {}
    #airebo:
    #  lj-sigma: 3.0
    #  lj-scale: 1.0
scale-ranges:
  repeat-count: 2
  parameter:
    guess: 2.46
    range: [2.38, 2.54]
  layer-sep:
    guess: 3.38
    range: [3.15, 3.55]
  # uniform is correct for kc-z w/ only adjacent pairs
  layer-sep-style: uniform
cg:
  stop-condition:
    any:
      - value-delta:
          rel-greater-than: 0
          steps-ago: 10
      - iterations: 100
  alpha-guess-max: 1e-1
  alpha-guess-first: 1e-2
ev-loop:
  min-positive-iter: 1
  max-iter: 3
ev-chase: # one-by-one
  cg:
    stop-condition:
      any:
        - value-delta:
            rel-greater-than: 0
            steps-ago: 10
        - iterations: 100
    alpha-guess-max: 1e-1
    alpha-guess-first: 1e-2
threading: "serial"
phonons:
  supercell: {target: [35, 35, 1]}
  symmetry-tolerance: 1e-2
  displacement-distance: 1e-4
layer-gamma-threshold: 0.2