Version of · via Relax a crystal structure
Fe6B2C2Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax
Exchange couplings (Jij)
Ground-state SCF
Calculate energy above the convex hull
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -104.5570 eV; energy change = -0.0563 eV; symmetry: Pm → Pm