Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_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: -2.849662 Iterations: 37 Function evaluations: 76 Tmp Lattice Constants: [2.89172665] Tmp Energy: -2.849662319686902 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.849662 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.89172666] Tmp Energy: -2.8496623196868973 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.849662 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.89172667] Tmp Energy: -2.8496623196868884 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.849662 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.89172663] Tmp Energy: -2.8496623196868933 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.849662 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.89172666] Tmp Energy: -2.849662319686892 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8917266502045123, 3.777735876591313] Optimization terminated successfully. Current function value: -2.849665 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.89248362 4.71982099] Tmp Energy: -2.8496647585645127 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8917266502045123, 4.01384436887827] Optimization terminated successfully. Current function value: -2.849665 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.89248358 4.71982098] Tmp Energy: -2.8496647585645056 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8917266502045123, 4.249952861165227] Optimization terminated successfully. Current function value: -2.849665 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.89248358 4.71982102] Tmp Energy: -2.849664758564512 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8917266502045123, 4.486061353452183] Optimization terminated successfully. Current function value: -2.849665 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.89248357 4.71982113] Tmp Energy: -2.849664758564509 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8917266502045123, 4.722169845739141] Optimization terminated successfully. Current function value: -2.849665 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [2.89248361 4.71982104] Tmp Energy: -2.849664758564507 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8917266502045123, 4.958278338026099] Optimization terminated successfully. Current function value: -2.849665 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.89248361 4.71982098] Tmp Energy: -2.8496647585645127 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8917266502045123, 5.194386830313055] Optimization terminated successfully. Current function value: -2.849665 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.89248361 4.71982098] Tmp Energy: -2.8496647585645114 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8917266502045123, 5.430495322600012] Optimization terminated successfully. Current function value: -2.849665 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.89248358 4.71982096] Tmp Energy: -2.8496647585644985 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8917266502045123, 5.666603814886969] Optimization terminated successfully. Current function value: -2.849665 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.8924836 4.71982099] Tmp Energy: -2.8496647585645056 -------- Lattice Constants: [2.89248362 4.71982099] Energy: -2.8496647585645127 Lattice Constants: 2.892483620116662 4.719820988835077 [ { "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" 2.892483620116662 "source-unit" "angstrom" } "c" { "source-value" 4.719820988835077 "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" 2.8496647585645127 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.892483620116662 "source-unit" "angstrom" } "c" { "source-value" 4.719820988835077 "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" } } ]