Element = Lattice = Model = Element: Cu 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: -15.782045 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.60693664] Tmp Energy: -15.7820449248 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -15.782045 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.60693661] Tmp Energy: -15.7820449248 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -15.782045 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.60693662] Tmp Energy: -15.7820449248 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -15.782045 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.60693664] Tmp Energy: -15.7820449248 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -15.782045 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [2.60693662] Tmp Energy: -15.7820449248 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.606936640664935, 3.4056877660770106] Optimization terminated successfully. Current function value: -16.034626 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.55497707 4.39449001] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.606936640664935, 3.6185432514568237] Optimization terminated successfully. Current function value: -16.034626 Iterations: 81 Function evaluations: 162 Tmp Lattice Constants: [2.55497708 4.39449003] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.606936640664935, 3.831398736836637] Optimization terminated successfully. Current function value: -16.034626 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.55497709 4.39449002] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.606936640664935, 4.04425422221645] Optimization terminated successfully. Current function value: -16.034626 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.55497708 4.39449002] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.606936640664935, 4.257109707596263] Optimization terminated successfully. Current function value: -16.034626 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.55497708 4.39449003] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.606936640664935, 4.469965192976076] Optimization terminated successfully. Current function value: -16.034626 Iterations: 61 Function evaluations: 135 Tmp Lattice Constants: [2.55497708 4.39448997] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.606936640664935, 4.68282067835589] Optimization terminated successfully. Current function value: -16.034626 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.55497711 4.39449 ] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.606936640664935, 4.895676163735702] Optimization terminated successfully. Current function value: -16.034626 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.55497708 4.39449003] Tmp Energy: -16.0346260644 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.606936640664935, 5.108531649115515] Optimization terminated successfully. Current function value: -16.034626 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.55497709 4.39449001] Tmp Energy: -16.0346260644 -------- Lattice Constants: [2.55497707 4.39449001] Energy: -16.0346260644 Lattice Constants: 2.55497707419 4.39449000724 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5549770741877524 "source-unit" "angstrom" } "c" { "source-value" 4.394490007240972 "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" 16.034626064391304 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5549770741877524 "source-unit" "angstrom" } "c" { "source-value" 4.394490007240972 "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" } } ]