Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_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: -3.570089 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [2.88614099] Tmp Energy: -3.5700894261023257 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.570089 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.88614099] Tmp Energy: -3.570089426102335 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.570089 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.88614107] Tmp Energy: -3.5700894261023155 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.570089 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.886141] Tmp Energy: -3.5700894261023324 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.570089 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.88614097] Tmp Energy: -3.5700894261023146 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.886140994401649, 3.7704388064068706] Optimization terminated successfully. Current function value: -3.578845 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.83119433 4.89325967] Tmp Energy: -3.5788447913485335 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.886140994401649, 4.006091231807299] Optimization terminated successfully. Current function value: -3.578845 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.83119423 4.89325982] Tmp Energy: -3.578844791348513 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.886140994401649, 4.241743657207729] Optimization terminated successfully. Current function value: -3.578845 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.83119429 4.89325978] Tmp Energy: -3.5788447913485224 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.886140994401649, 4.477396082608158] Optimization terminated successfully. Current function value: -3.578845 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.83119429 4.89325986] Tmp Energy: -3.5788447913485264 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.886140994401649, 4.713048508008588] Optimization terminated successfully. Current function value: -3.578845 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.83119428 4.89325985] Tmp Energy: -3.578844791348522 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.886140994401649, 4.948700933409017] Optimization terminated successfully. Current function value: -3.578845 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.83119427 4.89325994] Tmp Energy: -3.5788447913485153 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.886140994401649, 5.184353358809447] Optimization terminated successfully. Current function value: -3.578845 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.83119432 4.89325972] Tmp Energy: -3.5788447913485233 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.886140994401649, 5.420005784209875] Optimization terminated successfully. Current function value: -3.578845 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.83119429 4.8932597 ] Tmp Energy: -3.578844791348524 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.886140994401649, 5.655658209610305] Optimization terminated successfully. Current function value: -3.578845 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.83119432 4.89325977] Tmp Energy: -3.5788447913485286 -------- Lattice Constants: [2.83119433 4.89325967] Energy: -3.5788447913485335 Lattice Constants: 2.8311943291900548 4.893259672644115 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8311943291900548 "source-unit" "angstrom" } "c" { "source-value" 4.893259672644115 "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" 3.5788447913485335 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8311943291900548 "source-unit" "angstrom" } "c" { "source-value" 4.893259672644115 "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" } } ]