Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -14.9696 eV; ΔE = -0.0101 eV; symmetry: P4/mmm → P4/mmm
The input structure is shown below. The energy is -14.9595 eV. The structure is estimated to have P4/mmm symmetry.
Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.686A, selected from 10 candidates.
The relaxed structure is shown below. The energy is -14.9696 eV, which is -0.0101 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=400, cell + ionic relaxation.
The trajectory is a list of 5 frames, each with 2 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; 0.03 eV/Å threshold; final energy = -14.9696 eV; ΔE = -0.0101 eV; symmetry: P4/mmm → P4/mmm
Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.686A, selected from 10 candidates.