<managed-vq-artifact>/vibeqc-dev-0.15.41-a5ac682.tar.gz: OK
Ignoring VQ_PROGRAM_GIT_DIR because it is not present on this execution host: <managed-vibeqc-dev>

=== mgo-rhf-sto3g-bipole-k222 ===
  convergence strategy: manual

  run_periodic_job  PERIODIC RHF  basis=sto-3g
  --------------------------------------------
  Output file: output-mgo-rhf-sto3g-bipole-k222.out
    BIPOLE kmesh: [2, 2, 2]
  PBC BIPOLE (CRYSTAL-gauge) / cutoff 12.00 bohr
    V_ne + E_nn  : EWALD_3D   (Ewald gauge for point-charge tails)
    F^2e (J + K) : EWALD_J_SPLIT   (direct J_SR/K cell list + reciprocal J_LR)
  basis: sto-3g  (14 BFs / 8 shells)
  k-mesh: 8 k-points, weights sum = 1.0000
    Ewald state: a = 0.558548 bohr⁻¹, cutoff_real = 12.00 bohr, K_max = 4.75 bohr⁻¹, tol = 1e-08
    SR ket-image radius: 33.91 bohr (sr_image_precision=1e-06; QQR screening on)
    Exchange: Ewald split -- K_SR(erfc w) + K_LR(reciprocal, 8^2 (k,k′) q-channels) + G=0 correction (exxdiv=ewald, ξ_M(supercell) = 0.288079 Ha)
    Density: full Bloch fold (Γ-locality projection OFF); EXT EL-SPHEROPOLE omitted (gauge-consistent)
  [integrals_lattice] - S/T/V at cutoff 12.00 bohr
  S/T integrals: symmetry-reduced path (SG Fm-3m, 48 ops, 55 lattice cells)
    V_ne Ewald long range: analytic AO-pair FT (shared with J^LR cache)
  n_cells in lattice sum = 55
    note: S(k) fold truncation (max over mesh) 5.0e-03 at cutoff 12.0 bohr -- expect ~5e-03-scale absolute-energy truncation; increase cutoff_bohr for tighter work
  SYM3b Fock symmetry enforcement: ENABLED (pair-resolved domains)
    pair-resolved truncation: 246 (a,b,h) triples on 123 cells (radial list: 55 cells), orbit closure exact
    SYM3b reduced direct-ERI build: 9/123 orbit-representative cells (13.7x fewer output blocks)
    SYM3b reduction auto-enabled by attached crystal symmetry
    density cell list: 665 cells (pair-resolved domain at 2x cutoff, masked to 1850 qualifying pairs)
  overlap [S(k=0, k_cart=[0.0, 0.0, 0.0])]: nbf=14, min eig=+3.52e-01, cond=7.28e+00, severity=ok
  overlap [S(k=1, k_cart=[0.3948, 0.3948, -0.3948])]: nbf=14, min eig=+4.25e-01, cond=5.42e+00, severity=ok
  overlap [S(k=2, k_cart=[0.3948, -0.3948, 0.3948])]: nbf=14, min eig=+4.25e-01, cond=5.42e+00, severity=ok
  overlap [S(k=3, k_cart=[0.7896, 0.0, 0.0])]: nbf=14, min eig=+3.94e-01, cond=5.26e+00, severity=ok
  overlap [S(k=4, k_cart=[-0.3948, 0.3948, 0.3948])]: nbf=14, min eig=+4.25e-01, cond=5.42e+00, severity=ok
  overlap [S(k=5, k_cart=[0.0, 0.7896, 0.0])]: nbf=14, min eig=+3.94e-01, cond=5.26e+00, severity=ok
  overlap [S(k=6, k_cart=[0.0, 0.0, 0.7896])]: nbf=14, min eig=+3.94e-01, cond=5.26e+00, severity=ok
  overlap [S(k=7, k_cart=[0.3948, 0.3948, 0.3948])]: nbf=14, min eig=+4.20e-01, cond=5.49e+00, severity=ok
  E_nuc per cell (EWALD_3D) = -73.0669217429 Ha
  initial guess: SAD (g=0 density from GuessEngine)
  fock mixing: CRYSTAL FMIXING 30.0% (previous Fock matrix weight)
  Ewald J-split F^2e: ON (CRYSTAL-equivalent gauge); w = 0.5585 bohr⁻¹, precision = 1e-08
    J^LR cache: 258 K-vectors, 123 lattice cells
    K^LR q-channels: 8 distinct q = k-k′ shifts on the shared K_max = 4.75 bohr⁻¹ envelope
    incremental Fock (differential J_SR/K_SR via ΔD density-envelope screening): ON
    BIPOLE multipole far-field: off  (R_bipole=11.3 bohr, cutoff=12.0 bohr)

  SCF (PBC BIPOLE, direct-space)
  --------------------------------
    iter         energy (Ha)            dE          ||[F,DS]||   DIIS
  SCF converged in 23 iterations; E = -271.2145446660 Ha
{
  "a_angstrom": 4.211,
  "artifacts": [
    "input-mgo-rhf-sto3g-bipole-k222.py",
    "output-mgo-rhf-sto3g-bipole-k222.bibtex",
    "output-mgo-rhf-sto3g-bipole-k222.cif",
    "output-mgo-rhf-sto3g-bipole-k222.molden",
    "output-mgo-rhf-sto3g-bipole-k222.out",
    "output-mgo-rhf-sto3g-bipole-k222.population.json",
    "output-mgo-rhf-sto3g-bipole-k222.population.txt",
    "output-mgo-rhf-sto3g-bipole-k222.qvf",
    "output-mgo-rhf-sto3g-bipole-k222.references",
    "output-mgo-rhf-sto3g-bipole-k222.system",
    "output-mgo-rhf-sto3g-bipole-k222.xsf",
    "output-mgo-rhf-sto3g-bipole-k222.xyz"
  ],
  "basis": "sto-3g",
  "converged": true,
  "elapsed_seconds": 1331.1846956312656,
  "energy_hartree_per_primitive_cell": -271.21454466172247,
  "gap_hartree": 0.5081894111790204,
  "homo_hartree": 0.24438153529512624,
  "jk_method": "bipole",
  "kpoints": [
    2,
    2,
    2
  ],
  "label": "MgO primitive RHF/STO-3G BIPOLE 2x2x2",
  "lumo_hartree": 0.7525709464741466,
  "n_basis": 14,
  "n_electrons": 20,
  "n_iter": 23,
  "slug": "mgo-rhf-sto3g-bipole-k222"
}
validate_qvf output-mgo-rhf-sto3g-bipole-k222.qvf: True []
