Element = Lattice = Model = Element: Pt 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: -24.237737 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.6859327] Tmp Energy: -24.2377371993 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -24.237737 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.68593269] Tmp Energy: -24.2377371993 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -24.237737 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.68593267] Tmp Energy: -24.2377371993 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -24.237737 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.68593269] Tmp Energy: -24.2377371993 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -24.237737 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.6859327] Tmp Energy: -24.2377371993 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6859326887875796, 3.508887771195317] Optimization terminated successfully. Current function value: -24.625646 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.63239865 4.52765301] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6859326887875796, 3.728193256895024] Optimization terminated successfully. Current function value: -24.625646 Iterations: 80 Function evaluations: 168 Tmp Lattice Constants: [2.63239867 4.52765305] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6859326887875796, 3.9474987425947314] Optimization terminated successfully. Current function value: -24.625646 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.63239867 4.52765299] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6859326887875796, 4.166804228294438] Optimization terminated successfully. Current function value: -24.625646 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.63239865 4.52765296] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6859326887875796, 4.386109713994146] Optimization terminated successfully. Current function value: -24.625646 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.63239865 4.52765301] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6859326887875796, 4.605415199693853] Optimization terminated successfully. Current function value: -24.625646 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.63239865 4.527653 ] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6859326887875796, 4.824720685393561] Optimization terminated successfully. Current function value: -24.625646 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.63239865 4.52765304] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6859326887875796, 5.044026171093267] Optimization terminated successfully. Current function value: -24.625646 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.63239864 4.52765302] Tmp Energy: -24.6256460319 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6859326887875796, 5.263331656792975] Optimization terminated successfully. Current function value: -24.625646 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.63239864 4.527653 ] Tmp Energy: -24.6256460319 -------- Lattice Constants: [2.63239865 4.52765301] Energy: -24.6256460319 Lattice Constants: 2.63239864614 4.52765301302 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.632398646135833 "source-unit" "angstrom" } "c" { "source-value" 4.527653013018616 "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" 24.625646031931076 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.632398646135833 "source-unit" "angstrom" } "c" { "source-value" 4.527653013018616 "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" } } ]