Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -9.884292 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.52488762] Tmp Energy: -9.88429227267228 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.431587 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.50602473] Tmp Energy: -4.431587065998807 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.431587 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.50602473] Tmp Energy: -4.431587065998808 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.431587 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.50602473] Tmp Energy: -4.431587065998811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.431587 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.50602474] Tmp Energy: -4.4315870659988095 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5248876150697477, 3.298499367889935] Optimization terminated successfully. Current function value: -4.437438 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.47977746 4.17888324] Tmp Energy: -4.437437505681328 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5248876150697477, 3.5046555783830557] Optimization terminated successfully. Current function value: -4.437438 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.47977747 4.17888321] Tmp Energy: -4.437437505681327 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5248876150697477, 3.710811788876177]