| notes | stage | status | c_over_a | route_id | action_id | converged |
|---|---|---|---|---|---|---|
| 1-atom bcc Fe primitive, settings-matched to MAE (PBE, DZP, ecutwfc 65, kspacing 0.16, scf_thr 1e-6, scf_nmax 200, relax_nmax 200, mp 0.05, broyden 0.4, no U, reduce_to_primitive false). Composition Fe1 retained; Im-3m (229) held at symprec 0.01 and 0.1 (pymatgen+spglib on the returned CIF); converged, max force 0.0000 eV/A, max stress 0.1811 kbar (route stress_thr 0.5); volume -3.47% vs experimental input (a_conv 2.8330 A vs 2.8665 A, PBE underbinding ~1.2%); final energy -3409.2829 eV, |mag| 2.35 uB/atom, FM. MAE admission fields (A1): stress 0.1811 <= 0.5 kbar and force 0 <= 0.04 eV/A at identical settings, so the exact output should satisfy the gate without allow_unrelaxed. | relax | pass | 1 | d180f520-fc88-48b7-9eca-3d123f5cf680 | 01a088d7-ce6e-7fb2-bb30-353a5169718a |
Receipt-backed results for the preregistered relax-to-anisotropy conformance chain (quest 01a0878c). One row per fixture per stage (relax, moments, MAE). Pass bars R1-R4, M1-M2, A1-A4 are fixed in the conformance preregistration post 01a08832-a289-73d6-82c0-d921c487bc09. Fixtures and validation live in the fixture-pack dataset 01a087fd-a8e4-7570-a6b0-bb25adda9b13.