Element = Lattice = Model = Element: Zn 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: -1.478501 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.4094409] Tmp Energy: -1.4785010518 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.478501 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [2.40944091] Tmp Energy: -1.4785010518 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.478501 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.40944092] Tmp Energy: -1.4785010518 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.478501 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.40944092] Tmp Energy: -1.4785010518 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.478501 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.40944091] Tmp Energy: -1.4785010518 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4094409147975964, 3.147680430207376] Optimization terminated successfully. Current function value: -1.502163 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.36141771 4.06157327] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4094409147975964, 3.344410457095337] Optimization terminated successfully. Current function value: -1.502163 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.36141771 4.06157326] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4094409147975964, 3.541140483983298] Optimization terminated successfully. Current function value: -1.502163 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.36141769 4.06157327] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4094409147975964, 3.7378705108712587] Optimization terminated successfully. Current function value: -1.502163 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.36141771 4.06157324] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4094409147975964, 3.93460053775922] Optimization terminated successfully. Current function value: -1.502163 Iterations: 63 Function evaluations: 134 Tmp Lattice Constants: [2.36141774 4.06157324] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4094409147975964, 4.131330564647181] Optimization terminated successfully. Current function value: -1.502163 Iterations: 63 Function evaluations: 143 Tmp Lattice Constants: [2.36141771 4.06157329] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4094409147975964, 4.328060591535142] Optimization terminated successfully. Current function value: -1.502163 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.36141771 4.06157327] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4094409147975964, 4.524790618423102] Optimization terminated successfully. Current function value: -1.502163 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.36141773 4.06157326] Tmp Energy: -1.50216347824 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4094409147975964, 4.721520645311064] Optimization terminated successfully. Current function value: -1.502163 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.36141772 4.06157328] Tmp Energy: -1.50216347824 -------- Lattice Constants: [2.36141771 4.06157327] Energy: -1.50216347824 Lattice Constants: 2.3614177108 4.0615732686 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.3614177107969274 "source-unit" "angstrom" } "c" { "source-value" 4.0615732685997505 "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" 1.5021634782364446 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.3614177107969274 "source-unit" "angstrom" } "c" { "source-value" 4.0615732685997505 "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" } } ]