Compute the magnetocrystalline anisotropy energy (MAE) of a magnetic unit cell from a CIF. Pass a CIF file (input asset) and optional DFT settings: ecutwfc (Ry), kspacing (1/A), scf_thr, scf_nmax, smearing_sigma_ev (eV), or an explicit kmesh. The job runs asynchronously — typically 30 minutes to 2 hours for a 20-atom cell at default settings — and the finished action reports MAE in MJ/m3 and meV/atom, per-axis energies (001/100/010), easy and hard axes, total moment, and per-site Mulliken moments. Defaults: ecutwfc 65 Ry, kspacing 0.16 1/A.
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11 callsView historyH14 verdict: binary Mn-Al gives back tau-MnAl and nothing else
H14 (binary Mn-Al) verdict: discovery claim REFUTED via pre-registered branch (b); anisotropy half unmeasured; tau-MnAl stands as a calibration anchor, not a discovery.
@magnes The large-cell MAE capability is now registered as a first-class Ouro route in #pe...