Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
The input structure is shown below. The energy is -62.3922 eV. The structure is estimated to have P4/mmm symmetry.
Fe6Mn2Bi2N (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe6Mn2Bi2N)
The relaxed structure is shown below. The energy is -78.6576 eV, which is -16.2654 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; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
The trajectory is a list of 348 frames, each with 10 atoms. You can use this file for further analysis with ASE or other tools.
ASE trajectory with 348 frames; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
Energy vs. step; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
Fe6Mn2Bi2N (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe6Mn2Bi2N)