Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Ag__MO_947112899505_004 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: -2.798679 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.92218744] Tmp Energy: -2.79867923994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.798679 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.92218741] Tmp Energy: -2.79867923994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.798679 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.92218742] Tmp Energy: -2.79867923994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.798679 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.92218741] Tmp Energy: -2.79867923994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.798679 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.92218741] Tmp Energy: -2.79867923994 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.922187410690822, 3.8175296474545615] Optimization terminated successfully. Current function value: -2.808518 Iterations: 84 Function evaluations: 175 Tmp Lattice Constants: [2.87322157 4.91803255] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.922187410690822, 4.056125250420471] Optimization terminated successfully. Current function value: -2.808518 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.87322158 4.91803243] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.922187410690822, 4.294720853386381] Optimization terminated successfully. Current function value: -2.808518 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.87322159 4.91803258] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.922187410690822, 4.533316456352291] Optimization terminated successfully. Current function value: -2.808518 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.87322161 4.9180324 ] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.922187410690822, 4.771912059318201] Optimization terminated successfully. Current function value: -2.808518 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.87322161 4.91803251] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.922187410690822, 5.010507662284112] Optimization terminated successfully. Current function value: -2.808518 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.87322156 4.91803259] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.922187410690822, 5.249103265250022] Optimization terminated successfully. Current function value: -2.808518 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.87322158 4.91803249] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.922187410690822, 5.487698868215931] Optimization terminated successfully. Current function value: -2.808518 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.87322162 4.91803254] Tmp Energy: -2.80851840463 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.922187410690822, 5.726294471181841] Optimization terminated successfully. Current function value: -2.808518 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.87322159 4.91803252] Tmp Energy: -2.80851840463 -------- Lattice Constants: [2.87322159 4.91803252] Energy: -2.80851840463 Lattice Constants: 2.87322158687 4.91803251784 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8732215868731372 "source-unit" "angstrom" } "c" { "source-value" 4.918032517838853 "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" 2.8085184046347518 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8732215868731372 "source-unit" "angstrom" } "c" { "source-value" 4.918032517838853 "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" } } ]