Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c
The input structure is shown below. The energy is -77.7702 eV. The structure is estimated to have R-3c symmetry.
CrI3, R-3c, trigonal chromium halide. Ferromagnetic Kitaev candidate. Pymatgen-generated with proper coordinates.
The relaxed structure is shown below. The energy is -86.8581 eV, which is -9.0879 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=400, cell + ionic relaxation.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c
The trajectory is a list of 49 frames, each with 24 atoms. You can use this file for further analysis with ASE or other tools.
ASE trajectory with 49 frames; Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c
Energy vs. step; Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c
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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c
CrI3, R-3c, trigonal chromium halide. Ferromagnetic Kitaev candidate. Pymatgen-generated with proper coordinates.