{
 "schema": "rtlab.validity.v1",
 "checked": "2026-09-23",
 "tool": "scripts/rtlab/validity_check.py",
 "gates": {
  "relaxation_kbar": 20.0,
  "instability_thz": -0.5
 },
 "relaxation": {
  "ecutwfc_ry": 40.0,
  "pressure_kbar_first": -311.72,
  "pressure_kbar_final_recomputed": -40.95,
  "passes": false
 },
 "stability": {
  "lowest_thz": -14.57587,
  "lowest_raw_thz": -14.57587,
  "where": "q4 mode 1",
  "asr_applied_at_gamma": true,
  "gamma_lowest_six_thz_after_sum_rule": [
   -6.0801,
   -5.2115,
   -4.8915,
   -2.5346,
   -0.0,
   0.0
  ],
  "passes": false
 },
 "phonons_at_computed_q_points": [
  {
   "q_point": "q1",
   "q_cartesian_2pi_over_a": [
    0.0,
    0.0,
    0.0
   ],
   "lowest_three_thz": [
    -6.08016,
    -5.211509,
    -4.891459
   ],
   "modes_below_tolerance": 4,
   "n_modes": 108
  },
  {
   "q_point": "q2",
   "q_cartesian_2pi_over_a": [
    -0.3531432,
    -0.3535511,
    0.3535557
   ],
   "lowest_three_thz": [
    -5.077272,
    -4.187606,
    -3.910859
   ],
   "modes_below_tolerance": 3,
   "n_modes": 108
  },
  {
   "q_point": "q3",
   "q_cartesian_2pi_over_a": [
    -0.7062864,
    0.0,
    0.0
   ],
   "lowest_three_thz": [
    -9.173909,
    -6.198711,
    -5.331594
   ],
   "modes_below_tolerance": 5,
   "n_modes": 108
  },
  {
   "q_point": "q4",
   "q_cartesian_2pi_over_a": [
    0.0,
    -0.7071022,
    0.0
   ],
   "lowest_three_thz": [
    -14.57587,
    -5.443332,
    -5.39872
   ],
   "modes_below_tolerance": 4,
   "n_modes": 108
  },
  {
   "q_point": "q5",
   "q_cartesian_2pi_over_a": [
    0.0,
    0.0,
    -0.7071113
   ],
   "lowest_three_thz": [
    -8.787288,
    -6.93473,
    -5.547463
   ],
   "modes_below_tolerance": 4,
   "n_modes": 108
  }
 ],
 "valid_for_verdict": false,
 "reason": "cell not relaxed: final recomputed stress -41.0 kbar (limit 20); imaginary modes: lowest -14.58 THz at q4 mode 1",
 "source": "raw outputs of the rented-node job (private dataset; files: cand.relax.out, cand.elph.q*.out, cand.dyn*)"
}