Element = Lattice = Model = Element: Xe Lattice: hcp Model: EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_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: -6.793595 Iterations: 41 Function evaluations: 90 Tmp Lattice Constants: [4.68301916] Tmp Energy: -6.79359488357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.793595 Iterations: 42 Function evaluations: 91 Tmp Lattice Constants: [4.68301907] Tmp Energy: -6.79359488357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.802296 Iterations: 41 Function evaluations: 88 Tmp Lattice Constants: [6.18560249] Tmp Energy: -6.80229581976 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.793595 Iterations: 40 Function evaluations: 89 Tmp Lattice Constants: [4.68301914] Tmp Energy: -6.79359488357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.793595 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.68301914] Tmp Energy: -6.79359488357 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.683019141852859, 6.117870588387126] Optimization terminated successfully. Current function value: -6.795346 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [4.70356995 7.45447028] Tmp Energy: -6.79534591221 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.683019141852859, 6.500237500161321] Optimization terminated successfully. Current function value: -6.795346 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [4.70356999 7.45447013] Tmp Energy: -6.79534591221 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.683019141852859, 6.882604411935516] Optimization terminated successfully. Current function value: -6.795346 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [4.70357 7.45447026] Tmp Energy: -6.79534591221 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.683019141852859, 7.264971323709711] Optimization terminated successfully. Current function value: -6.795346 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [4.70356993 7.45447013] Tmp Energy: -6.79534591221 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.683019141852859, 7.647338235483907] Optimization terminated successfully. Current function value: -6.795346 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [4.70356995 7.45447035] Tmp Energy: -6.79534591221 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.683019141852859, 8.029705147258102] Optimization terminated successfully. Current function value: -6.802691 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [4.7199649 8.61761663] Tmp Energy: -6.80269080974 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.683019141852859, 8.412072059032297] Optimization terminated successfully. Current function value: -6.802691 Iterations: 62 Function evaluations: 141 Tmp Lattice Constants: [4.71996497 8.61761653] Tmp Energy: -6.80269080974 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.683019141852859, 8.794438970806493] Optimization terminated successfully. Current function value: -6.802691 Iterations: 65 Function evaluations: 148 Tmp Lattice Constants: [4.71996501 8.61761635] Tmp Energy: -6.80269080974 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.683019141852859, 9.176805882580688] Optimization terminated successfully. Current function value: -6.802691 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [4.71996491 8.61761653] Tmp Energy: -6.80269080974 -------- Lattice Constants: [4.70356993 7.45447013] Energy: -6.79534591221 Lattice Constants: 4.70356993486 7.45447012878 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 4.703569934860079 "source-unit" "angstrom" } "c" { "source-value" 7.454470128777334 "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" 6.79534591221274 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.703569934860079 "source-unit" "angstrom" } "c" { "source-value" 7.454470128777334 "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" } } ]