Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1
The input structure is shown below. The energy is -425.7643 eV. The structure is estimated to have Pban symmetry.
Fe40Co30Ni30 (requested space group: Pban #50)
The relaxed structure is shown below. The energy is -717.1657 eV, which is -291.4014 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=800, cell + ionic relaxation.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1
The trajectory is a list of 359 frames, each with 100 atoms. You can use this file for further analysis with ASE or other tools.
ASE trajectory with 359 frames; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1
Energy vs. step; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1
Fe40Co30Ni30 (requested space group: Pban #50)