Element = Lattice = Model = Element: Kr Lattice: hcp Model: LJ_Shifted_Bernardes_1958HighCutoff_Kr__MO_923895531627_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: -0.119269 Iterations: 42 Function evaluations: 92 Tmp Lattice Constants: [3.98088442] Tmp Energy: -0.11926907832949599 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.119269 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.98088446] Tmp Energy: -0.11926907832949551 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.119269 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.98088446] Tmp Energy: -0.11926907832949553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.119269 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.98088446] Tmp Energy: -0.11926907832949483 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.119269 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.9808844] Tmp Energy: -0.11926907832949572 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9808844218030615, 5.200605631153036] Optimization terminated successfully. Current function value: -0.119269 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.98108323 6.50010791] Tmp Energy: -0.11926908978980937 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9808844218030615, 5.5256434831001] Optimization terminated successfully. Current function value: -0.119269 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.98108323 6.50010806] Tmp Energy: -0.11926908978980887 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9808844218030615, 5.850681335047166] Optimization terminated successfully. Current function value: -0.119269 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.98108322 6.50010822] Tmp Energy: -0.11926908978980717 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9808844218030615, 6.17571918699423] Optimization terminated successfully. Current function value: -0.119269 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.98108317 6.50010804] Tmp Energy: -0.11926908978980884 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9808844218030615, 6.500757038941295] Optimization terminated successfully. Current function value: -0.119269 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.98108314 6.50010803] Tmp Energy: -0.11926908978980784 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9808844218030615, 6.82579489088836] Optimization terminated successfully. Current function value: -0.119269 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [3.98108324 6.50010792] Tmp Energy: -0.1192690897898086 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9808844218030615, 7.150832742835425] Optimization terminated successfully. Current function value: -0.119269 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.98108322 6.50010799] Tmp Energy: -0.11926908978980896 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9808844218030615, 7.475870594782489] Optimization terminated successfully. Current function value: -0.119269 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [3.9810833 6.50010788] Tmp Energy: -0.1192690897898088 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9808844218030615, 7.8009084467295535] Optimization terminated successfully. Current function value: -0.119269 Iterations: 81 Function evaluations: 172 Tmp Lattice Constants: [3.98108321 6.50010791] Tmp Energy: -0.11926908978980857 -------- Lattice Constants: [3.98108323 6.50010791] Energy: -0.11926908978980937 Lattice Constants: 3.9810832280991484 6.500107910319549 [ { "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" [ "Kr" "Kr" ] } "a" { "source-value" 3.9810832280991484 "source-unit" "angstrom" } "c" { "source-value" 6.500107910319549 "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" 0.11926908978980937 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 3.9810832280991484 "source-unit" "angstrom" } "c" { "source-value" 6.500107910319549 "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" } } ]