Element = Lattice = Model = Element: Rb Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -3.899278 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.27930162] Tmp Energy: -3.8992782811508917 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.899278 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.27930157] Tmp Energy: -3.8992782811508557 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.899278 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.2793016] Tmp Energy: -3.8992782811508846 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.899278 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.2793016] Tmp Energy: -3.8992782811509112 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.899278 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [4.27930161] Tmp Energy: -3.8992782811508815 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.27930160015822, 5.590456200460374] Optimization terminated successfully. Current function value: -3.899278 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [4.27927315 6.98816333] Tmp Energy: -3.89927828786803 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.27930160015822, 5.939859712989147] Optimization terminated successfully. Current function value: -3.899278 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [4.27927318 6.98816325] Tmp Energy: -3.8992782878680368 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.27930160015822, 6.289263225517921] Optimization terminated successfully. Current function value: -3.899278 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [4.27927319 6.98816316] Tmp Energy: -3.8992782878680363 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.27930160015822, 6.638666738046694] Optimization terminated successfully. Current function value: -3.899278 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [4.27927312 6.98816323] Tmp Energy: -3.899278287868028 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.27930160015822, 6.9880702505754675] Optimization terminated successfully. Current function value: -3.899278 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [4.27927318 6.98816314] Tmp Energy: -3.8992782878680514 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.27930160015822, 7.337473763104241] Optimization terminated successfully. Current function value: -3.899278 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [4.27927314 6.98816312] Tmp Energy: -3.8992782878680416 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.27930160015822, 7.686877275633015] Optimization terminated successfully. Current function value: -3.899278 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [4.27927317 6.98816324] Tmp Energy: -3.8992782878680616 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.27930160015822, 8.036280788161786] Optimization terminated successfully. Current function value: -3.899278 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [4.27927313 6.98816322] Tmp Energy: -3.8992782878680337 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.27930160015822, 8.38568430069056] Optimization terminated successfully. Current function value: -3.899278 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [4.27927319 6.9881633 ] Tmp Energy: -3.8992782878680345 -------- Lattice Constants: [4.27927317 6.98816324] Energy: -3.8992782878680616 Lattice Constants: 4.2792731660052645 6.988163239817055 [ { "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" [ "Rb" "Rb" ] } "a" { "source-value" 4.2792731660052645 "source-unit" "angstrom" } "c" { "source-value" 6.988163239817055 "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" 3.8992782878680616 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rb" "Rb" ] } "a" { "source-value" 4.2792731660052645 "source-unit" "angstrom" } "c" { "source-value" 6.988163239817055 "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" } } ]