Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_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: -3.534102 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.56896549] Tmp Energy: -3.53410247365136 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.534102 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.56896548] Tmp Energy: -3.5341024736513753 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.534102 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.56896548] Tmp Energy: -3.5341024736513753 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.534102 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56896549] Tmp Energy: -3.534102473651373 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.534102 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.56896545] Tmp Energy: -3.5341024736513558 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5689654797315606, 3.3560824491554797] Optimization terminated successfully. Current function value: -3.537292 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.54524656 4.26881048] Tmp Energy: -3.537292147251116 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5689654797315606, 3.565837602227697] Optimization terminated successfully. Current function value: -3.537292 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.54524655 4.26881049] Tmp Energy: -3.5372921472511014 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5689654797315606, 3.7755927552999147] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.5452466 4.26881047] Tmp Energy: -3.537292147251107 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5689654797315606, 3.985347908372132] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.54524659 4.26881038] Tmp Energy: -3.5372921472511014 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5689654797315606, 4.19510306144435] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.54524656 4.26881043] Tmp Energy: -3.5372921472511205 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5689654797315606, 4.404858214516567] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.54524657 4.2688104 ] Tmp Energy: -3.537292147251111 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5689654797315606, 4.614613367588785] Optimization terminated successfully. Current function value: -3.537292 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.54524657 4.26881042] Tmp Energy: -3.537292147251106 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5689654797315606, 4.824368520661002] Optimization terminated successfully. Current function value: -3.537292 Iterations: 73 Function evaluations: 163 Tmp Lattice Constants: [2.5452466 4.26881044] Tmp Energy: -3.5372921472511143 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5689654797315606, 5.03412367373322] Optimization terminated successfully. Current function value: -3.537292 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.54524656 4.26881041] Tmp Energy: -3.537292147251112 -------- Lattice Constants: [2.54524656 4.26881043] Energy: -3.5372921472511205 Lattice Constants: 2.545246557717729 4.2688104332374 [ { "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" 2.545246557717729 "source-unit" "angstrom" } "c" { "source-value" 4.2688104332374 "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" 3.5372921472511205 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.545246557717729 "source-unit" "angstrom" } "c" { "source-value" 4.2688104332374 "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" } } ]