Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -110.1495 eV; ΔE = -0.0176 eV; symmetry: P6_3/mmc → P6_3/mmc
The input structure is shown below. The energy is -110.1319 eV. The structure is estimated to have P6_3/mmc symmetry.
The relaxed structure is shown below. The energy is -110.1495 eV, which is -0.0176 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.01 eV/Å, max_steps=400, cell + ionic relaxation.
The trajectory is a list of 16 frames, each with 12 atoms. You can use this file for further analysis with ASE or other tools.
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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -110.1495 eV; ΔE = -0.0176 eV; symmetry: P6_3/mmc → P6_3/mmc