Element = Lattice = Model = Element: Ar Lattice: hcp Model: LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 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: -0.087293 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.71011109] Tmp Energy: -0.08729307843663926 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.087293 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [3.71011108] Tmp Energy: -0.08729307843663865 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.087293 Iterations: 42 Function evaluations: 89 Tmp Lattice Constants: [3.7101111] Tmp Energy: -0.08729307843663928 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.087293 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.71011109] Tmp Energy: -0.08729307843663882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.087293 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.7101111] Tmp Energy: -0.08729307843663917 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7101111030206084, 4.846868848765315] Optimization terminated successfully. Current function value: -0.087293 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [3.71016674 6.05840438] Tmp Energy: -0.08729307918832717 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7101111030206084, 5.149798151813146] Optimization terminated successfully. Current function value: -0.087293 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.71016672 6.05840448] Tmp Energy: -0.08729307918832753 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7101111030206084, 5.4527274548609785] Optimization terminated successfully. Current function value: -0.087293 Iterations: 80 Function evaluations: 161 Tmp Lattice Constants: [3.7101667 6.05840443] Tmp Energy: -0.08729307918832742 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7101111030206084, 5.75565675790881] Optimization terminated successfully. Current function value: -0.087293 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [3.71016669 6.05840448] Tmp Energy: -0.08729307918832752 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7101111030206084, 6.058586060956642] Optimization terminated successfully. Current function value: -0.087293 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [3.71016674 6.05840443] Tmp Energy: -0.08729307918832734 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7101111030206084, 6.361515364004475] Optimization terminated successfully. Current function value: -0.087293 Iterations: 83 Function evaluations: 171 Tmp Lattice Constants: [3.71016674 6.05840437] Tmp Energy: -0.08729307918832739 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7101111030206084, 6.664444667052307] Optimization terminated successfully. Current function value: -0.087293 Iterations: 84 Function evaluations: 172 Tmp Lattice Constants: [3.71016667 6.0584046 ] Tmp Energy: -0.08729307918832718 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7101111030206084, 6.967373970100138] Optimization terminated successfully. Current function value: -0.087293 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.71016671 6.0584045 ] Tmp Energy: -0.08729307918832731 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7101111030206084, 7.27030327314797] Optimization terminated successfully. Current function value: -0.087293 Iterations: 83 Function evaluations: 169 Tmp Lattice Constants: [3.71016671 6.05840443] Tmp Energy: -0.08729307918832738 -------- Lattice Constants: [3.71016672 6.05840448] Energy: -0.08729307918832753 Lattice Constants: 3.7101667249180945 6.0584044828301264 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.7101667249180945 "source-unit" "angstrom" } "c" { "source-value" 6.0584044828301264 "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" 0.08729307918832753 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.7101667249180945 "source-unit" "angstrom" } "c" { "source-value" 6.0584044828301264 "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" } } ]