Element = Lattice = Model = Element: Hf 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: -25.941729 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.45617477] Tmp Energy: -25.9417290325 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -25.941729 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.45617483] Tmp Energy: -25.9417290325 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -25.941729 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.45617481] Tmp Energy: -25.9417290325 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -25.941729 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.45617481] Tmp Energy: -25.9417290325 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -25.941729 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.45617478] Tmp Energy: -25.9417290325 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.456174813210964, 4.515127868920439] Optimization terminated successfully. Current function value: -26.356909 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.38728888 5.82604336] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.456174813210964, 4.797323360727966] Optimization terminated successfully. Current function value: -26.356909 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.38728884 5.82604335] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.456174813210964, 5.079518852535494] Optimization terminated successfully. Current function value: -26.356909 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.38728887 5.82604325] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.456174813210964, 5.361714344343021] Optimization terminated successfully. Current function value: -26.356909 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.38728886 5.82604327] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.456174813210964, 5.643909836150549] Optimization terminated successfully. Current function value: -26.356909 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.38728887 5.82604335] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.456174813210964, 5.926105327958076] Optimization terminated successfully. Current function value: -26.356909 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.38728886 5.82604331] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.456174813210964, 6.208300819765604] Optimization terminated successfully. Current function value: -26.356909 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.38728887 5.8260433 ] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.456174813210964, 6.49049631157313] Optimization terminated successfully. Current function value: -26.356909 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.38728888 5.82604324] Tmp Energy: -26.3569092112 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.456174813210964, 6.772691803380658] Optimization terminated successfully. Current function value: -26.356909 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.38728886 5.8260433 ] Tmp Energy: -26.3569092112 -------- Lattice Constants: [3.38728886 5.82604327] Energy: -26.3569092112 Lattice Constants: 3.38728886282 5.82604327172 [ { "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" [ "Hf" "Hf" ] } "a" { "source-value" 3.387288862824482 "source-unit" "angstrom" } "c" { "source-value" 5.826043271719618 "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" 26.356909211166577 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Hf" "Hf" ] } "a" { "source-value" 3.387288862824482 "source-unit" "angstrom" } "c" { "source-value" 5.826043271719618 "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" } } ]