Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_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: -3.314899 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.46631072] Tmp Energy: -3.314899464812152 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.314899 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.46631072] Tmp Energy: -3.314899464812152 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.314899 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.46631074] Tmp Energy: -3.314899464812155 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.314899 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.46631078] Tmp Energy: -3.314899464812154 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.314899 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.46631072] Tmp Energy: -3.3148994648121515 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.466310738644097, 3.2219748569731834] Optimization terminated successfully. Current function value: -3.314953 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.4702963 4.01368609] Tmp Energy: -3.314952518913227 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.466310738644097, 3.4233482855340074] Optimization terminated successfully. Current function value: -3.314953 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.47029631 4.01368612] Tmp Energy: -3.3149525189132265 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.466310738644097, 3.6247217140948313] Optimization terminated successfully. Current function value: -3.314953 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.4702963 4.01368619] Tmp Energy: -3.3149525189132136 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.466310738644097, 3.8260951426556553] Optimization terminated successfully. Current function value: -3.314953 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.4702963 4.01368604] Tmp Energy: -3.3149525189132225 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.466310738644097, 4.027468571216479] Optimization terminated successfully. Current function value: -3.314953 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.4702963 4.01368612] Tmp Energy: -3.3149525189132203 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.466310738644097, 4.228841999777304] Optimization terminated successfully. Current function value: -3.314953 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.47029629 4.01368603] Tmp Energy: -3.314952518913214 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.466310738644097, 4.430215428338127] Optimization terminated successfully. Current function value: -3.314953 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.47029635 4.01368601] Tmp Energy: -3.314952518913223 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.466310738644097, 4.631588856898951] Optimization terminated successfully. Current function value: -3.314953 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [2.47029629 4.01368621] Tmp Energy: -3.314952518913214 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.466310738644097, 4.832962285459775] Optimization terminated successfully. Current function value: -3.314953 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [2.47029632 4.01368588] Tmp Energy: -3.314952518913206 -------- Lattice Constants: [2.4702963 4.01368609] Energy: -3.314952518913227 Lattice Constants: 2.4702963028531535 4.013686085279572 [ { "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" 2.4702963028531535 "source-unit" "angstrom" } "c" { "source-value" 4.013686085279572 "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" 3.314952518913227 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.4702963028531535 "source-unit" "angstrom" } "c" { "source-value" 4.013686085279572 "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" } } ]