Element = Lattice = Model = Element: Fe Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -9.142275 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.60693663] Tmp Energy: -9.14227495921 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.142275 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.60693663] Tmp Energy: -9.14227495921 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.142275 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.60693662] Tmp Energy: -9.14227495921 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.142275 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.60693664] Tmp Energy: -9.14227495921 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.142275 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.60693664] Tmp Energy: -9.14227495921 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6069366365671156, 3.4056877607236418] Optimization terminated successfully. Current function value: -9.288591 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.55497707 4.39449005] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6069366365671156, 3.618543245768869] Optimization terminated successfully. Current function value: -9.288591 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.55497707 4.39448999] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6069366365671156, 3.831398730814097] Optimization terminated successfully. Current function value: -9.288591 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.55497708 4.39449001] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6069366365671156, 4.044254215859324] Optimization terminated successfully. Current function value: -9.288591 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.55497706 4.39449001] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6069366365671156, 4.257109700904552] Optimization terminated successfully. Current function value: -9.288591 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [2.55497709 4.39449006] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6069366365671156, 4.46996518594978] Optimization terminated successfully. Current function value: -9.288591 Iterations: 64 Function evaluations: 145 Tmp Lattice Constants: [2.55497708 4.39448997] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6069366365671156, 4.6828206709950075] Optimization terminated successfully. Current function value: -9.288591 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.55497708 4.39449004] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6069366365671156, 4.895676156040234] Optimization terminated successfully. Current function value: -9.288591 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.55497707 4.39449002] Tmp Energy: -9.28859099357 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6069366365671156, 5.108531641085462] Optimization terminated successfully. Current function value: -9.288591 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.55497709 4.39449004] Tmp Energy: -9.28859099357 -------- Lattice Constants: [2.55497708 4.39449001] Energy: -9.28859099357 Lattice Constants: 2.5549770842 4.39449000791 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.554977084201205 "source-unit" "angstrom" } "c" { "source-value" 4.394490007912127 "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" 9.288590993571614 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.554977084201205 "source-unit" "angstrom" } "c" { "source-value" 4.394490007912127 "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" } } ]