Element = Lattice = Model = Element: Co 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: -9.862207 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.48843698] Tmp Energy: -9.862206614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.862207 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.48843701] Tmp Energy: -9.862206614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.862207 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.488437] Tmp Energy: -9.862206614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.862207 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.48843702] Tmp Energy: -9.862206614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.862207 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.48843699] Tmp Energy: -9.862206614 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.48843698943965, 3.2508804699704927] Optimization terminated successfully. Current function value: -10.020045 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.4388393 4.19473627] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.48843698943965, 3.4540604993436483] Optimization terminated successfully. Current function value: -10.020045 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.43883928 4.19473624] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.48843698943965, 3.657240528716804] Optimization terminated successfully. Current function value: -10.020045 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.43883929 4.19473623] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.48843698943965, 3.8604205580899595] Optimization terminated successfully. Current function value: -10.020045 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.43883929 4.19473625] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.48843698943965, 4.063600587463116] Optimization terminated successfully. Current function value: -10.020045 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.43883929 4.19473623] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.48843698943965, 4.266780616836272] Optimization terminated successfully. Current function value: -10.020045 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.43883929 4.19473621] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.48843698943965, 4.469960646209428] Optimization terminated successfully. Current function value: -10.020045 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.43883927 4.19473625] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.48843698943965, 4.673140675582583] Optimization terminated successfully. Current function value: -10.020045 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.43883929 4.19473621] Tmp Energy: -10.0200446562 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.48843698943965, 4.876320704955739] Optimization terminated successfully. Current function value: -10.020045 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.43883928 4.19473625] Tmp Energy: -10.0200446562 -------- Lattice Constants: [2.43883929 4.19473623] Energy: -10.0200446562 Lattice Constants: 2.43883928886 4.19473622761 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.4388392888639645 "source-unit" "angstrom" } "c" { "source-value" 4.194736227611863 "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" 10.020044656194933 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.4388392888639645 "source-unit" "angstrom" } "c" { "source-value" 4.194736227611863 "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" } } ]