{ "schema": "vibeqc.pbc-018-supported-configurations.v1", "scope": "Bounded issue 557 evidence inventory; not a run_suite input or a declaration of CRYSTAL23 parity.", "units": { "cell": "bohr; lattice vectors in columns", "atoms": "Cartesian bohr", "energy": "Hartree", "k": "fractional reciprocal coordinates; B=2*pi*inverse(A).T", "time": "seconds" }, "defaults_policy": "Explicit settings and source-pinned policies transcribed from accepted carriers, supplemented by identified support-planning replays on the original source/native runtimes. Recovered radii are metadata, not new SCF acceptance. No runtime was rebuilt or relabelled.", "rows": [ { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": null, "converged": true, "id": "lih-rsgdf-gamma", "issue": 179, "claim": "matched_fitted_energy", "method": "HF", "reference_spin": "restricted closed shell", "cell_bohr": [ [ 0, 3.8579, 3.8579 ], [ 3.8579, 0, 3.8579 ], [ 3.8579, 3.8579, 0 ] ], "atoms_bohr": [ [ "Li", 0, 0, 0 ], [ "H", 3.8579, 3.8579, 3.8579 ] ], "basis": "STO-3G", "kpoints": { "mesh": [ 1, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ] ], "weights": [ 1.0 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "SR/LR Gaussian fitted J and full-range fitted K", "physical_supports": { "requested_ao_cutoff_bohr": 15, "nuclear_cutoff_bohr": 25, "pair_complete_1e": true, "one_electron_cutoff_bohr_printed": 40.0925, "one_electron_overlap_screen_relative": 1e-16, "fit_ao_images_bohr_printed": 81.42, "fit_auxiliary_images_bohr_printed": 64.52, "fit_lr_cutoff_Ha_printed": 22.66, "precision_note": "Printed radii/cutoff are rounded diagnostics; reproduce using the pinned auto policy, not these rounded values." }, "fitting_xc": { "gdf_method": "rsgdf", "fit_source": "sr", "auxiliary_basis": "def2-svp-jk", "omega_bohr_inverse": 0.4, "g_precision": 1e-10, "rcut_strategy": "pyscf_auto", "rcut_precision": 1e-08, "overlap_threshold": 1e-07, "metric_threshold": 1e-13, "retained_auxiliary_modes": 69, "fit_screen_threshold": 0.0, "xc": null }, "zero_mode": "Neutral 3D Ewald electrostatics; exxdiv=ewald on the BvK mesh.", "convergence": { "max_iter": 100, "energy_Ha": 1e-11, "commutator": 1e-08, "iterations": 7 }, "result": { "energy_Ha": -8.335327447080662, "reference_energy_Ha": -8.335327445765765, "reference": "PySCF 2.6.2 KRHF/GDF, def2-svp-jkfit, precision=1e-10, exxdiv=ewald; identical cell, basis and Gamma-centered mesh; SCF energy=1e-11, gradient=1e-8.", "error_Ha": -1.3148966360176928e-09, "tolerance_Ha": 1e-07 }, "cost": { "wall_seconds": 1317.0007948875427, "scope": "Driver setup plus complete SCF; 4 CPU allocation. Original combined job timed out after the completed Gamma row; 222 is the successful resumed calculation." }, "evidence_key": "qc179-gamma", "source_commit": "63031b080ba58c6aab29f9cd6830b60f7f030e93", "limitations": [ "Fitted-energy agreement only; no universal metric default, MDF or unfitted-energy claim.", "No matched CRYSTAL cost or total-energy comparison." ] }, { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": null, "converged": true, "id": "lih-rsgdf-222", "issue": 179, "claim": "matched_fitted_energy", "method": "HF", "reference_spin": "restricted closed shell", "cell_bohr": [ [ 0, 3.8579, 3.8579 ], [ 3.8579, 0, 3.8579 ], [ 3.8579, 3.8579, 0 ] ], "atoms_bohr": [ [ "Li", 0, 0, 0 ], [ "H", 3.8579, 3.8579, 3.8579 ] ], "basis": "STO-3G", "kpoints": { "mesh": [ 2, 2, 2 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.5 ], [ 0.0, 0.5, 0.0 ], [ 0.0, 0.5, 0.5 ], [ 0.5, 0.0, 0.0 ], [ 0.5, 0.0, 0.5 ], [ 0.5, 0.5, 0.0 ], [ 0.5, 0.5, 0.5 ] ], "weights": [ 0.125, 0.125, 0.125, 0.125, 0.125, 0.125, 0.125, 0.125 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "SR/LR Gaussian fitted J and full-range fitted K", "physical_supports": { "requested_ao_cutoff_bohr": 15, "nuclear_cutoff_bohr": 25, "pair_complete_1e": true, "one_electron_cutoff_bohr_printed": 40.0925, "one_electron_overlap_screen_relative": 1e-16, "fit_ao_images_bohr_printed": 81.42, "fit_auxiliary_images_bohr_printed": 64.52, "fit_lr_cutoff_Ha_printed": 22.66, "precision_note": "Printed radii/cutoff are rounded diagnostics; reproduce using the pinned auto policy, not these rounded values." }, "fitting_xc": { "gdf_method": "rsgdf", "fit_source": "sr", "auxiliary_basis": "def2-svp-jk", "omega_bohr_inverse": 0.4, "g_precision": 1e-10, "rcut_strategy": "pyscf_auto", "rcut_precision": 1e-08, "overlap_threshold": 1e-07, "metric_threshold": 1e-13, "retained_auxiliary_modes": 69, "fit_screen_threshold": 0.0, "xc": null }, "zero_mode": "Neutral 3D Ewald electrostatics; exxdiv=ewald on the BvK mesh.", "convergence": { "max_iter": 100, "energy_Ha": 1e-11, "commutator": 1e-08, "iterations": 8 }, "result": { "energy_Ha": -7.922007391408032, "reference_energy_Ha": -7.922007387186994, "reference": "PySCF 2.6.2 KRHF/GDF, def2-svp-jkfit, precision=1e-10, exxdiv=ewald; identical cell, basis and Gamma-centered mesh; SCF energy=1e-11, gradient=1e-8.", "error_Ha": -4.221037741558575e-09, "tolerance_Ha": 1e-07 }, "cost": { "wall_seconds": 11063.026356458664, "scope": "Driver setup plus complete SCF; 4 CPU allocation. Original combined job timed out after the completed Gamma row; 222 is the successful resumed calculation." }, "evidence_key": "qc179-222", "source_commit": "63031b080ba58c6aab29f9cd6830b60f7f030e93", "limitations": [ "Fitted-energy agreement only; no universal metric default, MDF or unfitted-energy claim.", "No matched CRYSTAL cost or total-energy comparison." ] }, { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": null, "converged": true, "id": "diamond-gamma-pbe0-xc", "issue": 465, "claim": "xc_domain_convergence", "method": "PBE0", "reference_spin": "restricted closed shell", "cell_bohr": [ [ 0, 3.3703265432700613, 3.3703265432700613 ], [ 3.3703265432700613, 0, 3.3703265432700613 ], [ 3.3703265432700613, 3.3703265432700613, 0 ] ], "atoms_bohr": [ [ "C", 0, 0, 0 ], [ "C", 1.6851632716350307, 1.6851632716350307, 1.6851632716350307 ] ], "basis": "def2-SVP", "kpoints": { "mesh": [ 1, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ] ], "weights": [ 1.0 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "Gamma SR/LR Gaussian fitted J and 0.25 full-range fitted K", "physical_supports": { "requested_ao_cutoff_bohr": 15, "nuclear_cutoff_bohr": 25, "rcut_strategy": "pyscf_auto", "rcut_precision": 1e-08, "xc_ao_cutoff_bohr": 18.501284106877893, "resolved_non_xc_radii": { "one_electron_ao_pair_bohr": 23.532024462586605, "fit_ao_images_bohr": 43.9975328815882, "fit_auxiliary_images_bohr": 57.98878984898395 }, "pair_complete_1e": true, "one_electron_bound_bohr": 34.86711490084021, "one_electron_overlap_screen_relative": 1e-16, "fit_lr_cutoff_Ha": 21.031901088329146, "v_ne_reciprocal_cutoff_Ha": 200.0, "schwarz_threshold": 1e-12, "schwarz_threshold_forces": 1e-14, "support_metadata_evidence_key": "qc557-diamond-support-recovery", "domain_note": "The one-electron radius is the screened pair-complete domain; its bound is a planning enclosure only. Fitting AO and auxiliary image supports are distinct. XC retains its existing 18.501284106877893-bohr domain." }, "fitting_xc": { "gdf_method": "rsgdf", "auxiliary_basis": "def2-svp-jk", "omega_bohr_inverse": 0.4, "g_precision": 1e-10, "metric_threshold": 1e-09, "overlap_threshold": 1e-07, "fit_screen_threshold": 0, "xc": { "functional": "PBE0", "exact_exchange_fraction": 0.25, "grid": { "radial": 75, "angular_scheme": "ProductGaussLegendre", "n_theta": 17, "n_phi": 36, "pruning": "None", "partition": "Becke", "becke_k": 3, "periodic_image_radius_bohr": 10 }, "density_domain": "Gamma torus; automatic XC AO image radius 18.501284106877893 bohr" } }, "zero_mode": "Neutral EWALD_3D electrostatics; exxdiv=ewald, scaled by 0.25 in exchange.", "convergence": { "max_iter": 100, "energy_Ha": 1e-08, "commutator": 1e-06, "provenance": "PeriodicKSOptions defaults at the evidence source" }, "result": { "energy_Ha": -75.08648342894216, "reference_energy_Ha": -75.08648352805882, "reference": "Same-method converged 25-bohr XC-domain value; 20 to 25 bohr changes energy by 1.03e-8 Ha. Not a CRYSTAL reference.", "error_Ha": 9.911666154494014e-08, "tolerance_Ha": 1e-05, "t2_split_Ha": 3.3373773227207693e-06, "t2_tolerance_Ha": 1e-05 }, "cost": { "wall_seconds": 2268.98, "scope": "Whole acceptance command: diamond SCF plus diffuse-cell assertion (7.580 s); no isolated diamond timer.", "cpu_seconds": 17421.98, "peak_rss_MiB": 457.246094, "cpu_allocation": 8 }, "evidence_key": "qc465", "source_commit": "ebd046c1ac2c1930dfb7eacf3cae7973bc80abfd", "limitations": [ "Only this converged diamond XC-domain row is included.", "Arbitrary-cell default convergence and CRYSTAL energy parity remain unqualified." ], "followup_checks": [ { "evidence_key": "qc465-continuous-grid", "source_commit": "f1ad771416b02c48c518cedb64403de5acc249e8", "claim": "same_frozen_diamond_configuration_on_continuous_grid", "converged": true, "energy_Ha": -75.08648292670634, "reference_energy_Ha": -75.08648352805882, "reference": "Unchanged original 25-bohr XC-domain reference in qc465; not a new independent reference.", "error_Ha": 6.013524825e-07, "tolerance_Ha": 1e-05, "t2_split_Ha": 3.215068693e-06, "t2_tolerance_Ha": 1e-05, "xc_ao_cutoff_bohr": 18.501284106877893, "cost": null, "limitation": "Affected-path source linkage only. Original evidence, diffuse-cell check and original measured cost remain historical; no final release binary or CI qualification." } ] }, { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": null, "converged": true, "id": "gpw-rhf-h2-9", "issue": 534, "claim": "energy_fock_directional_derivative", "method": "HF", "reference_spin": "restricted closed shell", "cell_bohr": [ [ 9.0, 0, 0 ], [ 0, 9.0, 0 ], [ 0, 0, 9.0 ] ], "atoms_bohr": [ [ "H", 3.83, 4.41, 4.2 ], [ "H", 5.23, 4.41, 4.2 ] ], "basis": "STO-3G", "kpoints": { "mesh": [ 1, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ] ], "weights": [ 1.0 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "GPW grid J; adjoint-symmetric legacy Gamma molecular-limit K model", "physical_supports": { "ao_image_cutoff_bohr": 25, "nuclear_cutoff_bohr": 25, "pair_complete_1e": false, "fft_grid": [ 24, 24, 24 ] }, "fitting_xc": { "auxiliary_basis": null, "xc": null }, "zero_mode": "FFT Poisson G=0 omitted; V_ne convention=ewald, matched periodic nuclear electrostatics; no bulk exchange q=0 qualification.", "convergence": { "max_iter": 40, "energy_Ha": 1e-09, "density": 1e-07, "initial_guess": "PATOM", "damping": 0 }, "result": { "energy_Ha": -1.1189626290793393, "reference": "Central finite difference of this same model E(D); h=1e-5, direction [[0.2,0.13],[0.13,-0.15]].", "numerical_derivative": -0.17107547174433077, "fock_contraction": -0.17107547179335736, "absolute_error": 4.902658834460283e-11, "tolerance": 2e-09 }, "cost": { "wall_seconds": 0.6743192672729492, "scope": "Complete SCF and directional derivative; 4 numerical threads. Whole 7-check acceptance command 75.59 s." }, "evidence_key": "qc534", "source_commit": "ebd046c1ac2c1930dfb7eacf3cae7973bc80abfd", "limitations": [ "Derivative consistency of the retained model only; not physical bulk GPW exchange or external total-energy parity." ] }, { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": null, "converged": true, "id": "gpw-rhf-h2-16", "issue": 534, "claim": "energy_fock_directional_derivative", "method": "HF", "reference_spin": "restricted closed shell", "cell_bohr": [ [ 16.0, 0, 0 ], [ 0, 16.0, 0 ], [ 0, 0, 16.0 ] ], "atoms_bohr": [ [ "H", 7.33, 7.91, 7.7 ], [ "H", 8.73, 7.91, 7.7 ] ], "basis": "STO-3G", "kpoints": { "mesh": [ 1, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ] ], "weights": [ 1.0 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "GPW grid J; adjoint-symmetric legacy Gamma molecular-limit K model", "physical_supports": { "ao_image_cutoff_bohr": 25, "nuclear_cutoff_bohr": 25, "pair_complete_1e": false, "fft_grid": [ 48, 48, 48 ] }, "fitting_xc": { "auxiliary_basis": null, "xc": null }, "zero_mode": "FFT Poisson G=0 omitted; V_ne convention=ewald, matched periodic nuclear electrostatics; no bulk exchange q=0 qualification.", "convergence": { "max_iter": 40, "energy_Ha": 1e-09, "density": 1e-07, "initial_guess": "PATOM", "damping": 0 }, "result": { "energy_Ha": -1.1167122051314982, "reference": "Central finite difference of this same model E(D); h=1e-5, direction [[0.2,0.13],[0.13,-0.15]].", "numerical_derivative": -0.17225597277459312, "fock_contraction": -0.17225597272957507, "absolute_error": 4.5018044847466854e-11, "tolerance": 2e-09 }, "cost": { "wall_seconds": 0.4604494571685791, "scope": "Complete SCF and directional derivative; 4 numerical threads. Whole 7-check acceptance command 75.59 s." }, "evidence_key": "qc534", "source_commit": "ebd046c1ac2c1930dfb7eacf3cae7973bc80abfd", "limitations": [ "Derivative consistency of the retained model only; not physical bulk GPW exchange or external total-energy parity." ] }, { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": { "name": "LANL2DZ scalar ECP sidecar", "core_electrons_per_atom": 10, "effective_charges": [ 7, 7 ] }, "converged": true, "id": "cl2-uks-ecp-gamma", "issue": 35, "claim": "source_matched_ecp_derivative_preview", "method": "PBE", "reference_spin": "unrestricted singlet, Nalpha=Nbeta=7", "cell_bohr": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20 ] ], "atoms_bohr": [ [ "Cl", 10, 10, 8.119722505997359 ], [ "Cl", 10, 10, 11.880277494002641 ] ], "basis": "LANL2DZ", "kpoints": { "mesh": [ 1, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ] ], "weights": [ 1.0 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "Analytic Ewald Hartree J, pure PBE (no exact K), effective-charge nuclear and lattice ECP operators", "physical_supports": { "requested_ao_cutoff_bohr": 15, "nuclear_cutoff_bohr": 25, "pair_complete_1e": false, "auto_optimize_truncation": true, "policy": "Legacy cell-ball support in the archived fixture; the pinned optimizer accepts the starting radii in one evaluation. Source-matched derivative uses that captured SCF support.", "resolved_ao_cutoff_bohr": 15.0, "resolved_nuclear_cutoff_bohr": 25.0, "schwarz_threshold": 1e-12, "schwarz_threshold_forces": 1e-14, "support_metadata_evidence_key": "qc557-ecp-support-recovery", "displaced_geometry_support_check": { "bond_displacements_bohr": [ 0, 0.001, -0.001, 0.0005, -0.0005 ], "same_radii": true, "optimizer_evaluations_each": 1, "minimum_overlap_eigenvalue": 0.051242408461881585 } }, "fitting_xc": { "auxiliary_basis": null, "xc": { "functional": "PBE", "exact_exchange_fraction": 0, "grid": { "radial": 75, "angular_scheme": "ProductGaussLegendre", "n_theta": 17, "n_phi": 36, "pruning": "None", "partition": "Becke", "becke_k": 3, "periodic_image_radius_bohr": 10 }, "density_domain": "Periodic Becke driver domain; not the Gamma GDF torus" } }, "zero_mode": "Forced EWALD_3D for Hartree, V_ne and ion-ion with effective charges +7,+7; neutral 14-electron cell. Pure PBE has no exact-exchange zero mode.", "convergence": { "max_iter": 150, "energy_Ha": 1e-12, "commutator": 1e-09 }, "result": { "energy_Ha": -29.810831798121853, "reference_energy_Ha": -29.81083782369643, "reference": "Same-code molecular UKS PBE/LANL2DZ limit plus periodic Richardson bond finite differences at 1e-3 and 5e-4 bohr; not independent ORCA/CRYSTAL force validation.", "error_Ha": 6.025574577961379e-06, "tolerance_Ha": 1e-05, "gradient_error_Ha_per_bohr": 6.095380658543981e-09, "gradient_tolerance_Ha_per_bohr": 2e-06 }, "cost": { "wall_seconds": 378.71, "scope": "Shared command for both rows, their displaced SCFs, molecular controls and gradients; do not sum once per row.", "cpu_seconds": 669.7, "peak_rss_MiB": 5165.257812, "cpu_allocation": 4 }, "evidence_key": "qc35-ecp-preview", "source_commit": "46d08d59737d6c4efd68a2f3285e750be99aaf88", "limitations": [ "Maintained preview only; no physical-support, general ECP gradient, stress or independent force acceptance.", "Effective-command cost differs from the 432.697 s pytest suite timer; both are retained in the receipts." ] }, { "dimension": 3, "charge": 0, "multiplicity": 1, "temperature_Ha": 0, "ecp": { "name": "LANL2DZ scalar ECP sidecar", "core_electrons_per_atom": 10, "effective_charges": [ 7, 7 ] }, "converged": true, "id": "cl2-uks-ecp-311", "issue": 35, "claim": "source_matched_ecp_derivative_preview", "method": "PBE", "reference_spin": "unrestricted singlet, Nalpha=Nbeta=7", "cell_bohr": [ [ 20, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 20 ] ], "atoms_bohr": [ [ "Cl", 10, 10, 8.119722505997359 ], [ "Cl", 10, 10, 11.880277494002641 ] ], "basis": "LANL2DZ", "kpoints": { "mesh": [ 3, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ], [ 0.3333333333333333, 0.0, 0.0 ], [ 0.6666666666666666, 0.0, 0.0 ] ], "weights": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "Analytic Ewald Hartree J, pure PBE (no exact K), effective-charge nuclear and lattice ECP operators", "physical_supports": { "requested_ao_cutoff_bohr": 15, "nuclear_cutoff_bohr": 25, "pair_complete_1e": false, "auto_optimize_truncation": true, "policy": "Legacy cell-ball support in the archived fixture; the pinned optimizer accepts the starting radii in one evaluation. Source-matched derivative uses that captured SCF support.", "resolved_ao_cutoff_bohr": 15.0, "resolved_nuclear_cutoff_bohr": 25.0, "schwarz_threshold": 1e-12, "schwarz_threshold_forces": 1e-14, "support_metadata_evidence_key": "qc557-ecp-support-recovery", "displaced_geometry_support_check": { "bond_displacements_bohr": [ 0, 0.001, -0.001, 0.0005, -0.0005 ], "same_radii": true, "optimizer_evaluations_each": 1, "minimum_overlap_eigenvalue": 0.051242408461881585 } }, "fitting_xc": { "auxiliary_basis": null, "xc": { "functional": "PBE", "exact_exchange_fraction": 0, "grid": { "radial": 75, "angular_scheme": "ProductGaussLegendre", "n_theta": 17, "n_phi": 36, "pruning": "None", "partition": "Becke", "becke_k": 3, "periodic_image_radius_bohr": 10 }, "density_domain": "Periodic Becke driver domain; not the Gamma GDF torus" } }, "zero_mode": "Forced EWALD_3D for Hartree, V_ne and ion-ion with effective charges +7,+7; neutral 14-electron cell. Pure PBE has no exact-exchange zero mode.", "convergence": { "max_iter": 150, "energy_Ha": 1e-12, "commutator": 1e-09 }, "result": { "energy_Ha": -29.81083179812187, "reference_energy_Ha": -29.81083782369643, "reference": "Same-code molecular UKS PBE/LANL2DZ limit plus periodic Richardson bond finite differences at 1e-3 and 5e-4 bohr; not independent ORCA/CRYSTAL force validation.", "error_Ha": 6.0255745601978106e-06, "tolerance_Ha": 1e-05, "gradient_error_Ha_per_bohr": 6.1097303882817755e-09, "gradient_tolerance_Ha_per_bohr": 2e-06 }, "cost": { "wall_seconds": 378.71, "scope": "Shared command for both rows, their displaced SCFs, molecular controls and gradients; do not sum once per row.", "cpu_seconds": 669.7, "peak_rss_MiB": 5165.257812, "cpu_allocation": 4 }, "evidence_key": "qc35-ecp-preview", "source_commit": "46d08d59737d6c4efd68a2f3285e750be99aaf88", "limitations": [ "Maintained preview only; no physical-support, general ECP gradient, stress or independent force acceptance.", "Effective-command cost differs from the 432.697 s pytest suite timer; both are retained in the receipts." ] } ], "refusals": [ { "id": "dense-mg-rijcosx", "issue": 555, "status": "qualified_refusal", "method": "HF", "reference_spin": "restricted closed shell", "dimension": 3, "cell": "Mg primitive fcc; conventional a=4.51 angstrom, volume approximately 155 bohr^3", "basis": "STO-3G", "ecp": null, "kpoints": { "mesh": [ 1, 1, 1 ], "fractional_reciprocal_coordinates": [ [ 0.0, 0.0, 0.0 ] ], "weights": [ 1.0 ], "shift": [ 0, 0, 0 ], "symmetry_reduction": false, "coordinate_provenance": "Resolved from the archived carrier and source-pinned Bloch mesh convention; not a CRYSTAL output attestation." }, "jk_route": "periodic RIJCOSX", "physical_supports": "Dense 3D exchange-image rank 3; direct and public entry refuse before integral construction.", "fitting_xc": "Not evaluated: admission refusal", "zero_mode": "Not evaluated", "convergence": "Not applicable: no SCF requested past refusal", "reference_result": "Original dense refusal and retained molecular/vacuum boundary checks: 3 passed, 0 skipped.", "cost": { "wall_seconds": 4.23, "scope": "Three-test refusal/boundary suite, not SCF cost" }, "evidence_key": "qc555" } ], "excluded": [ { "issue": 531, "configuration": "General BIPOLE cancellation / 100-bohr Ne molecular limit", "reason": "100-bohr residual -9.208e-8 Ha fails the unchanged abs(delta_E)*L/N_e^2 < 1e-8 gate. The 50-bohr observation alone does not qualify the claim. Combined omitted EE+EN+NN bound and relabelling checks remain open.", "boundary_kind": "release_inventory_exclusion_not_a_runtime_refusal", "gate": "abs(delta_E_Ha) * box_bohr / n_electrons**2 < 1e-8", "required_future_evidence": [ "Both 50- and 100-bohr molecular-limit rungs with unchanged coefficient gate", "Combined omitted EE+EN+NN energy bound including charge amplitudes and image multiplicities", "Resolved component domains and precision controls; origin/atom-representative invariance on a non-vacuum fixture" ] }, { "issue": 179, "configuration": "Automatic metric policy, dense compcell/MDF, unfitted exactness", "reason": "The accepted rows fix the metric cutoff at 1e-13 and retain 69 modes only for LiH." }, { "issue": 573, "configuration": "Six restricted BIPOLE starter rows and full CRYSTAL23 method/spin/dimension matrix", "reason": "28-bohr overlap-support convergence is not a matched total-energy acceptance. Remains in programme 593." }, { "issue": 648, "configuration": "General input or scalar-ECP matcher success as scientific parity", "reason": "Actual reference k coordinates/weights, grids/domains/zero modes, reference ECP operators and numerical acceptance remain separate obligations." }, { "issue": 579, "configuration": "General physical-support ECP gradients", "reason": "The reused preview uses legacy cell-ball support and same-code finite differences." }, { "issue": 534, "configuration": "Physical bulk GPW exchange", "reason": "Adjoint consistency fixes the derivative of the retained energy model, not its bulk exchange formulation." }, { "issue": 555, "configuration": "Corrected dense-cell COSX energy", "reason": "Refusal is accepted; dense exchange remains unsupported." }, { "issue": 652, "configuration": "Dense translated NaCl/LANL2DZ GDF RHF/UHF and general ECP projector-tail completeness", "reason": "No NaCl or dense GDF ECP row is included. The affected AO enclosure grows to 63.0539 bohr while the historical home-centered projector radius is 25 bohr. Main contains the physical midpoint-projector fix, but bounded RHF evidence does not close the shared UHF route, the density-grid artifact failure or establish a tail bound.", "included_ecp_rows": [ "cl2-uks-ecp-gamma", "cl2-uks-ecp-311" ], "included_route": "Ewald multi-k UKS, pure PBE, 20-bohr Cl2 cell, legacy pair_complete_1e=False, resolved AO radius 15 bohr and nuclear/projector radius 25 bohr. Its scoped force evidence is not a NaCl/GDF qualification.", "boundary_kind": "release_inventory_exclusion_not_a_runtime_refusal" } ], "companion_matrix": { "method": "MANTA", "profiles": [ "image-tight", "ordinary-rhf", "global-pbe0", "compact-tight" ], "configuration_producer": "benchmarks/manta_release_controls.py:make_job and configuration", "evidence_guide": "benchmarks/manta_release_controls.md", "user_guide": "docs/user_guide/manta_release_controls.md", "required_candidate_change": "ebbf5957bf93bf1ea7af3bbaef954e3e0fa5f729", "scope": "Reuse the owned frozen producer and current-grid acceptance; do not substitute a new profile, sum unlike component certificates, or claim bulk/symmetry/speed parity." }, "remaining_metadata": [ "No matched CRYSTAL23 timing series exists for these rows." ], "support_metadata_recovery": { "qc557-ecp-support-recovery": { "kind": "source_and_native_pinned_support_planning_replay", "source_commit": "46d08d59737d6c4efd68a2f3285e750be99aaf88", "scope": "Both meshes and the four bond displacements per mesh. Actual original native digest and planner/driver module hashes verified; no SCF or gradient repeated. Supplements rather than replaces qc35-ecp-preview.", "native_identity": "See the corresponding immutable recovery receipt in the runner evidence note." }, "qc557-diamond-support-recovery": { "kind": "source_and_native_pinned_support_planning_replay", "source_commit": "ebd046c1ac2c1930dfb7eacf3cae7973bc80abfd", "scope": "Original diamond geometry/default basis, one-electron resolver, Gamma SR/LR cutoff planner and XC resolver. Original native digest and relevant module hashes verified; XC radius matches the accepted receipt. No SCF repeated. Supplements rather than replaces qc465.", "native_identity": "See the corresponding immutable recovery receipt in the runner evidence note." } } }