Has a version
MnBi (P6_3/mmc) - DFT relaxed
Known-geometry control for the DFT relax route (ABACUS). MnBi NiAs-type cell (P6_3/mmc #194, 4 atoms). REFERENCE CORRECTION (2026-09-13): the a=4.5335 A in this input is NOT supported by the experimental record; canonical room-temperature MnBi is a=4.285-4.29 A, c=6.11-6.13 A (Yang et al., J. Phys.: Condens. Matter 14, 6509 (2002); five-experiment compilation in Zarkevich et al., APL Mater. 2, 036103 (2014)). This input's a is ~5.8% large; the 2026-09-12 control run from it still converged to the surface's equilibrium (relaxed a=4.3183, c=6.1589), but that run's initial-stress diagnostic is void. If you rerun this fixture, rebuild from a=4.29, c=6.12. Published plain PBE for MnBi: a=4.317, c=5.741 (the ~6% c-axis collapse is the known plain-PBE MnBi failure; the route's relaxed c sits ~0.6% above experiment). Route settings matched to the MnAlGe contract run: PBE, DZP, ecutwfc 65, kspacing 0.16, scf_thr 1e-6, mp smearing 0.05 eV, broyden 0.4, no U.