Difference between revisions of "Projects"
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Revision as of 12:29, 8 December 2022
Platinum-Iridium-Titanium
| Element | Convergence Parameters | Relaxed Lattice Parameter a0 (Å) |
E-V Equation of State | Phonon Frequency Bands ωmax (THz) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Ecut, ψ (Ry) | Ecut, ρ (Ry) | σ (Ry) | Nk, i | E0 (eV) | V0 (Å3/atom) | K0 (GPa) | K′ | |||
| Pt | 90 | 360 | ||||||||
| Ir | 130 | Set up | ||||||||
| Ti | Set up | |||||||||
