Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_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: -2.893493 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.94257374] Tmp Energy: -2.8934926205 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.893493 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.94257375] Tmp Energy: -2.8934926205 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.893493 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.94257373] Tmp Energy: -2.8934926205 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.893493 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.94257375] Tmp Energy: -2.8934926205 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.893493 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.94257374] Tmp Energy: -2.8934926205 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9425737351179153, 3.8441622301624094] Optimization terminated successfully. Current function value: -2.901761 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.89663152 4.91418476] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9425737351179153, 4.08442236954756] Optimization terminated successfully. Current function value: -2.901761 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.89663155 4.91418477] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9425737351179153, 4.32468250893271] Optimization terminated successfully. Current function value: -2.901761 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.89663154 4.91418478] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9425737351179153, 4.564942648317861] Optimization terminated successfully. Current function value: -2.901761 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.89663155 4.9141848 ] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9425737351179153, 4.805202787703012] Optimization terminated successfully. Current function value: -2.901761 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.89663151 4.91418485] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9425737351179153, 5.045462927088162] Optimization terminated successfully. Current function value: -2.901761 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.89663154 4.91418473] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9425737351179153, 5.285723066473313] Optimization terminated successfully. Current function value: -2.901761 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.89663153 4.91418482] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9425737351179153, 5.525983205858463] Optimization terminated successfully. Current function value: -2.901761 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.89663155 4.91418483] Tmp Energy: -2.90176142668 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9425737351179153, 5.7662433452436135] Optimization terminated successfully. Current function value: -2.901761 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.89663154 4.91418478] Tmp Energy: -2.90176142668 -------- Lattice Constants: [2.89663154 4.91418478] Energy: -2.90176142668 Lattice Constants: 2.89663153837 4.91418477894 [ { "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" 2.896631538368597 "source-unit" "angstrom" } "c" { "source-value" 4.914184778939928 "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" 2.9017614266785583 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.896631538368597 "source-unit" "angstrom" } "c" { "source-value" 4.914184778939928 "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" } } ]