Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_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: -3.534096 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.5690003] Tmp Energy: -3.534096295712859 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.534096 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.56900029] Tmp Energy: -3.534096295712864 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.534096 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.5690003] Tmp Energy: -3.534096295712862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.534096 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.5690003] Tmp Energy: -3.534096295712856 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.534096 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.5690003] Tmp Energy: -3.534096295712856 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5690002885181453, 3.356127923163852] Optimization terminated successfully. Current function value: -3.537291 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.54528706 4.26879625] Tmp Energy: -3.5372913372443633 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5690002885181453, 3.5658859183615923] Optimization terminated successfully. Current function value: -3.537291 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.54528702 4.26879608] Tmp Energy: -3.5372913372443615 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5690002885181453, 3.775643913559333] Optimization terminated successfully. Current function value: -3.537291 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.54528703 4.26879613] Tmp Energy: -3.5372913372443655 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5690002885181453, 3.9854019087570736] Optimization terminated successfully. Current function value: -3.537291 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.54528699 4.26879623] Tmp Energy: -3.5372913372443695 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5690002885181453, 4.195159903954814] Optimization terminated successfully. Current function value: -3.537291 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.54528703 4.26879626] Tmp Energy: -3.5372913372443615 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5690002885181453, 4.404917899152555] Optimization terminated successfully. Current function value: -3.537291 Iterations: 76 Function evaluations: 166 Tmp Lattice Constants: [2.54528703 4.2687961 ] Tmp Energy: -3.5372913372443713 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5690002885181453, 4.614675894350296] Optimization terminated successfully. Current function value: -3.537291 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.54528707 4.26879617] Tmp Energy: -3.5372913372443677 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5690002885181453, 4.824433889548036] Optimization terminated successfully. Current function value: -3.537291 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.54528702 4.26879624] Tmp Energy: -3.537291337244361 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5690002885181453, 5.034191884745777] Optimization terminated successfully. Current function value: -3.537291 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.54528705 4.26879611] Tmp Energy: -3.5372913372443695 -------- Lattice Constants: [2.54528703 4.2687961 ] Energy: -3.5372913372443713 Lattice Constants: 2.545287032390605 4.268796104860953 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.545287032390605 "source-unit" "angstrom" } "c" { "source-value" 4.268796104860953 "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" 3.5372913372443713 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.545287032390605 "source-unit" "angstrom" } "c" { "source-value" 4.268796104860953 "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" } } ]