Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm
The input structure is shown below. The energy is -18.3395 eV. The structure is estimated to have P4/mmm symmetry.
WSi₂ primitive cell (I4/mmm #139, 3 atoms in asymmetric unit). W at 2a, Si at 4e — same symmetry as conventional, smaller cell for primitive-vs-conventional discriminator.
The relaxed structure is shown below. The energy is -21.6352 eV, which is -3.2957 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 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm
The trajectory is a list of 12 frames, each with 3 atoms. You can use this file for further analysis with ASE or other tools.
ASE trajectory with 12 frames; Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm
Energy vs. step; Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm
On this page
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm
WSi₂ primitive cell (I4/mmm #139, 3 atoms in asymmetric unit). W at 2a, Si at 4e — same symmetry as conventional, smaller cell for primitive-vs-conventional discriminator.