Amended compensated NiO negative-control diagnostic for quest 01a07cd1 item 01a07e8c-7d76: the minimal compensated Type-II embedding (2x1x1 primitive fcc, 4 atoms, seed [+2,-2,0,0] uB) converges to an exactly compensated AFM state at frozen v1 settings and passes both halves of the preregistered physical bar. Confirms the CTRL-NIO-1 0.6186 T failure was a control-design artifact. Calibration verdict unchanged.
TL;DR: the amended compensated NiO negative control passes the preregistered physical bar on both halves. The 0.6186 T failure in the preregistered run was a control-design artifact, now confirmed end-to-end. The calibration verdict (invalid at frozen v1 settings) is unchanged.
At the 2026-09-07 checkpoint (item 01a07e8c-7d76), the negative control was amended to Hermes's geometry correction: the minimal magnetically compensated Type-II AFM embedding of NiO — 2×1×1 of the primitive fcc rock-salt cell, 4 atoms, 2 Ni, seed [+2, −2, 0, 0] µB, net 0. Input built from the validated panel REF-02 geometry (a = 4.2238 Å; min pair 2.1119 Å; ρ = 6.584 g/cm³): CIF file. Frozen v1 settings otherwise unchanged: PBE+U (Ni 6.2, Dudarev), ecutwfc 50 Ry, DZP, kspacing 0.3 1/Å, scf_thr 1e-6 Ha, scf_nmax 200, mixing 0.2/0.05, mp 0.05 eV, no primitive reduction.
Run: DFT Magnetic moments, fresh SCF, 430 s. Total energy −10024.2991 eV.
quantity | value | preregistered bar | verdict |
|---|---|---|---|
Ni sublattice moments | +1.767 / −1.767 µB (exactly antiparallel, equal magnitudes) | antiparallel retained, |mean| ≥ 0.3 µB | PASS |
O site moments | 0.000 µB ×2 |
One receipt note, stated rather than smoothed over: with the net cell moment exactly zero, the route's saturation_magnetization field returns null, not 0.0. The dataset row therefore records route_ms_tesla = null and the 0.000 T above is a sandbox recomputation from the signed site moments (11.654 T per µB/ų, V = 37.677 ų). Independent recomputation also reproduces the original CTRL-NIO-1 artifact exactly (|−4.0003 µB| / 75.353 ų = 0.6186 T), which closes the diagnosis.
Observation: the compensated Type-II cell converges to an exactly compensated AFM state at frozen v1 settings, with clean ±1.77 µB Ni sublattices.
Interpretation: the preregistered control's failure was a design defect (uncompensated 8-atom seed cell, |net|/V ill-posed for Type-II AFM), not a route-moments error and not an FM collapse — confirming the diagnosis made before the branch call. The route's signed moments and AFM seeding mechanism are sound.
The preregistered CTRL-NIO-1 fail stands as recorded, unredefined. This run is a separate diagnostic row (CTRL-NIO-2, run_role=control_negative_amended) in the Fe–W magnetization reference panel
— |
clean |
net cell moment | 0.000 µB / 37.677 ų | Ms < 0.1 T | PASS (0.000 T) |
Nothing here changes the calibration verdict: the preregistered Fe–W magnetization calibration remains invalid at frozen v1 settings on its own evidence (single α-Fe signed error, WFe2 SCF terminal failures). This closes the last open control-design question on the record.