Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000 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: -0.080957 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [ 3.76707993] Tmp Energy: -0.0809573770027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.080957 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [ 3.7670799] Tmp Energy: -0.0809573770027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.080957 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [ 3.76707992] Tmp Energy: -0.0809573770027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.080957 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.76707997] Tmp Energy: -0.0809573770027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.080957 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 3.76707996] Tmp Energy: -0.0809573770027 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7670799255371135, 4.9212926068520417] Optimization terminated successfully. Current function value: -0.082252 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 3.69190405 6.35004433] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7670799255371135, 5.2288733947802939] Optimization terminated successfully. Current function value: -0.082252 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [ 3.69190399 6.35004437] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7670799255371135, 5.5364541827085469] Optimization terminated successfully. Current function value: -0.082252 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 3.69190401 6.35004435] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7670799255371135, 5.8440349706367991] Optimization terminated successfully. Current function value: -0.082252 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [ 3.69190403 6.35004428] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7670799255371135, 6.1516157585650522] Optimization terminated successfully. Current function value: -0.082252 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [ 3.69190405 6.35004427] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7670799255371135, 6.4591965464933052] Optimization terminated successfully. Current function value: -0.082252 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 3.691904 6.35004435] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7670799255371135, 6.7667773344215583] Optimization terminated successfully. Current function value: -0.082252 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [ 3.69190402 6.35004424] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7670799255371135, 7.0743581223498095] Optimization terminated successfully. Current function value: -0.082252 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 3.69190398 6.35004428] Tmp Energy: -0.0822515101785 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7670799255371135, 7.3819389102780626] Optimization terminated successfully. Current function value: -0.082252 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 3.69190401 6.35004433] Tmp Energy: -0.0822515101785 -------- Lattice Constants: [ 3.69190401 6.35004435] Energy: -0.0822515101785 Lattice Constants: 3.69190401133 6.35004434864 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.691904011326705 "source-unit" "angstrom" } "c" { "source-value" 6.3500443486416094 "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" 0.082251510178548495 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.691904011326705 "source-unit" "angstrom" } "c" { "source-value" 6.3500443486416094 "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" } } ]