Element = Lattice = Model = Element: Ne Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Ne__MO_466741694288_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: -0.022100 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.04756405] Tmp Energy: -0.0221002898878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.022100 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.04756404] Tmp Energy: -0.0221002898878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.022100 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.04756407] Tmp Energy: -0.0221002898878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.022100 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.04756405] Tmp Energy: -0.0221002898878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.022100 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [3.04756406] Tmp Energy: -0.0221002898878 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0475640517892315, 3.9813210055106483] Optimization terminated successfully. Current function value: -0.022465 Iterations: 80 Function evaluations: 169 Tmp Lattice Constants: [2.98696599 5.13687958] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0475640517892315, 4.230153568355063] Optimization terminated successfully. Current function value: -0.022465 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.98696599 5.13687955] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0475640517892315, 4.47898613119948] Optimization terminated successfully. Current function value: -0.022465 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.98696599 5.13687952] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0475640517892315, 4.727818694043894] Optimization terminated successfully. Current function value: -0.022465 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.98696599 5.13687958] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0475640517892315, 4.97665125688831] Optimization terminated successfully. Current function value: -0.022465 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.98696599 5.13687956] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0475640517892315, 5.225483819732726] Optimization terminated successfully. Current function value: -0.022465 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.98696599 5.13687952] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0475640517892315, 5.4743163825771415] Optimization terminated successfully. Current function value: -0.022465 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.98696599 5.13687953] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0475640517892315, 5.723148945421556] Optimization terminated successfully. Current function value: -0.022465 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.986966 5.13687956] Tmp Energy: -0.0224650698303 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0475640517892315, 5.971981508265972] Optimization terminated successfully. Current function value: -0.022465 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.986966 5.1368796] Tmp Energy: -0.0224650698303 -------- Lattice Constants: [2.98696599 5.13687956] Energy: -0.0224650698303 Lattice Constants: 2.98696598588 5.1368795557 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.9869659858790594 "source-unit" "angstrom" } "c" { "source-value" 5.136879555699572 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 0.022465069830269378 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.9869659858790594 "source-unit" "angstrom" } "c" { "source-value" 5.136879555699572 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]