Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2
The input structure is shown below. The energy is -31.4476 eV. The structure is estimated to have Pmm2 symmetry.
Mn2FeGe (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
The relaxed structure is shown below. The energy is -31.4592 eV, which is -0.0116 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 = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2
The trajectory is a list of 10 frames, each with 4 atoms. You can use this file for further analysis with ASE or other tools.
ASE trajectory with 10 frames; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2
Energy vs. step; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2
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Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; ΔE = -0.0116 eV; symmetry: Pmm2 → Pmm2
Mn2FeGe (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)