Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 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: -2.845802 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.8863549] Tmp Energy: -2.84580189335775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.845802 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.8863549] Tmp Energy: -2.8458018933577494 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.845802 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.88635489] Tmp Energy: -2.845801893357751 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.845802 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.88635486] Tmp Energy: -2.8458018933577387 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.845802 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.88635486] Tmp Energy: -2.8458018933577427 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.886354890652001, 3.770718239298207] Optimization terminated successfully. Current function value: -2.846152 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.89638941 4.67930901] Tmp Energy: -2.8461524977292143 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.886354890652001, 4.006388129254344] Optimization terminated successfully. Current function value: -2.846152 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.89638941 4.6793089 ] Tmp Energy: -2.8461524977292103 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.886354890652001, 4.242058019210483] Optimization terminated successfully. Current function value: -2.846152 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.8963894 4.67930893] Tmp Energy: -2.846152497729216 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.886354890652001, 4.477727909166621] Optimization terminated successfully. Current function value: -2.846152 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.89638938 4.67930918] Tmp Energy: -2.846152497729204 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.886354890652001, 4.713397799122759] Optimization terminated successfully. Current function value: -2.846152 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.8963894 4.679309 ] Tmp Energy: -2.8461524977292147 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.886354890652001, 4.9490676890788965] Optimization terminated successfully. Current function value: -2.846152 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.89638936 4.67930895] Tmp Energy: -2.8461524977292085 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.886354890652001, 5.184737579035035] Optimization terminated successfully. Current function value: -2.846152 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.89638941 4.67930901] Tmp Energy: -2.8461524977292116 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.886354890652001, 5.420407468991172] Optimization terminated successfully. Current function value: -2.846152 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.89638947 4.67930895] Tmp Energy: -2.846152497729205 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.886354890652001, 5.65607735894731] Optimization terminated successfully. Current function value: -2.846152 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.8963894 4.67930896] Tmp Energy: -2.8461524977292147 -------- Lattice Constants: [2.8963894 4.67930893] Energy: -2.846152497729216 Lattice Constants: 2.89638939585856 4.679308925878699 [ { "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" 2.89638939585856 "source-unit" "angstrom" } "c" { "source-value" 4.679308925878699 "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" 2.846152497729216 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.89638939585856 "source-unit" "angstrom" } "c" { "source-value" 4.679308925878699 "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" } } ]