Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000 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: -5.766828 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.77284275] Tmp Energy: -5.766827791292434 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.766828 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.77284274] Tmp Energy: -5.766827791292425 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.766828 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.77284279] Tmp Energy: -5.76682779129244 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.766828 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.77284275] Tmp Energy: -5.7668277912924495 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.766828 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.77284275] Tmp Energy: -5.766827791292442 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.77284275139682, 3.622426601545172] Optimization terminated successfully. Current function value: -5.766902 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.76911356 4.54019713] Tmp Energy: -5.766902165564767 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.77284275139682, 3.848828264141745] Optimization terminated successfully. Current function value: -5.766902 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.7691136 4.54019707] Tmp Energy: -5.766902165564772 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.77284275139682, 4.075229926738318] Optimization terminated successfully. Current function value: -5.766902 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [2.76911358 4.54019713] Tmp Energy: -5.766902165564762 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.77284275139682, 4.3016315893348915] Optimization terminated successfully. Current function value: -5.766902 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.76911354 4.54019713] Tmp Energy: -5.766902165564763 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.77284275139682, 4.528033251931465] Optimization terminated successfully. Current function value: -5.766902 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.76911355 4.54019707] Tmp Energy: -5.76690216556476 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.77284275139682, 4.754434914528038] Optimization terminated successfully. Current function value: -5.766902 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.76911354 4.54019716] Tmp Energy: -5.7669021655647565 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.77284275139682, 4.980836577124611] Optimization terminated successfully. Current function value: -5.766902 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.76911358 4.54019712] Tmp Energy: -5.766902165564766 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.77284275139682, 5.2072382397211845] Optimization terminated successfully. Current function value: -5.766902 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.76911359 4.54019708] Tmp Energy: -5.766902165564759 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.77284275139682, 5.433639902317758] Optimization terminated successfully. Current function value: -5.766902 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.76911359 4.54019715] Tmp Energy: -5.766902165564762 -------- Lattice Constants: [2.7691136 4.54019707] Energy: -5.766902165564772 Lattice Constants: 2.769113597008621 4.540197068309614 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.769113597008621 "source-unit" "angstrom" } "c" { "source-value" 4.540197068309614 "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" 5.766902165564772 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.769113597008621 "source-unit" "angstrom" } "c" { "source-value" 4.540197068309614 "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" } } ]