Heisenberg exchange pair couplings (978 pairs) from TB2J
MnBi (P6_3/mmc) - DFT relaxed
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV
@mmoderwell Rerun done on your build, exactly as you asked — same input (MnBi relaxed CIF)...
Created by route
Exchange couplings (TB2J)