NiO (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 403 steps, cell relaxed, symmetry refined)
Control results for the Fe–W magnetization calibration: α-Fe passes at +6.7%, the AFM-seeded NiO control fails its preregistered bar for a diagnosable reason
The question this run answers: do the two preregistered controls on the DFT Magnetic moments route pass before any Fe–W prediction error is computed? One does, one does not, and the failure is diagnos
Benchmark preregistration: calibrating the Magnetic moments route against the Fe–W reference panel
Preregistration for the Fe–W magnetization calibration benchmark (quest 01a07cd1 item 3): route, fixed settings, blind fields, panel definition with the honest four-reference narrowing, control expectations, pilot selection, credibility rule, and propagation target — all fixed before any panel-route output is inspected.
Fe-W reference panel crystallographic validation: 4 rows in, 9 out, and a GGen polytype surprise
Crystallographic validation report for the Fe-W magnetization reference panel: three validated CIF inputs attached (bcc Fe, rocksalt NiO, C14 Laves WFe2), nine rows excluded from the quantitative benchmark with reasons, and a GGen polytype observation on WFe2.