Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_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: -3.532151 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.55382572] Tmp Energy: -3.532150989330625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.532151 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55382575] Tmp Energy: -3.5321509893306247 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.532151 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.55382568] Tmp Energy: -3.5321509893306016 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.532151 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.55382577] Tmp Energy: -3.5321509893306224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.532151 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.55382572] Tmp Energy: -3.532150989330631 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5538257210515436, 3.336303951238192] Optimization terminated successfully. Current function value: -3.532178 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.55610148 4.16237807] Tmp Energy: -3.5321781782341835 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5538257210515436, 3.5448229481905784] Optimization terminated successfully. Current function value: -3.532178 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.55610152 4.16237804] Tmp Energy: -3.532178178234183 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5538257210515436, 3.753341945142966] Optimization terminated successfully. Current function value: -3.532178 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.55610148 4.1623781 ] Tmp Energy: -3.532178178234189 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5538257210515436, 3.9618609420953526] Optimization terminated successfully. Current function value: -3.532178 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.55610148 4.16237815] Tmp Energy: -3.5321781782341843 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5538257210515436, 4.17037993904774] Optimization terminated successfully. Current function value: -3.532178 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.55610147 4.1623782 ] Tmp Energy: -3.5321781782341883 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5538257210515436, 4.378898936000127] Optimization terminated successfully. Current function value: -3.532178 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.55610147 4.16237812] Tmp Energy: -3.532178178234183 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5538257210515436, 4.587417932952514] Optimization terminated successfully. Current function value: -3.532178 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.55610146 4.16237824] Tmp Energy: -3.532178178234186 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5538257210515436, 4.7959369299049] Optimization terminated successfully. Current function value: -3.532178 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.55610152 4.16237819] Tmp Energy: -3.5321781782341715 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5538257210515436, 5.004455926857287] Optimization terminated successfully. Current function value: -3.532178 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.55610154 4.16237814] Tmp Energy: -3.5321781782341755 -------- Lattice Constants: [2.55610148 4.1623781 ] Energy: -3.532178178234189 Lattice Constants: 2.5561014823777963 4.162378102978089 [ { "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" 2.5561014823777963 "source-unit" "angstrom" } "c" { "source-value" 4.162378102978089 "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" 3.532178178234189 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5561014823777963 "source-unit" "angstrom" } "c" { "source-value" 4.162378102978089 "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" } } ]