Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Mishin_Mehl_Cu__MO_346334655118_004 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: -3.471343 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.56959723] Tmp Energy: -3.47134323071 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.471343 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.56959719] Tmp Energy: -3.47134323071 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.471343 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.5695972] Tmp Energy: -3.47134323071 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.471343 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.56959721] Tmp Energy: -3.47134323071 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.471343 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56959719] Tmp Energy: -3.47134323071 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.569597208499908, 3.356907736162567] Optimization terminated successfully. Current function value: -3.479841 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.5325275 4.32590323] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.569597208499908, 3.566714469672727] Optimization terminated successfully. Current function value: -3.479841 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.5325275 4.32590318] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.569597208499908, 3.7765212031828876] Optimization terminated successfully. Current function value: -3.479841 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.53252755 4.3259031 ] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.569597208499908, 3.9863279366930477] Optimization terminated successfully. Current function value: -3.479841 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.53252751 4.32590318] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.569597208499908, 4.196134670203208] Optimization terminated successfully. Current function value: -3.479841 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.53252749 4.32590318] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.569597208499908, 4.405941403713369] Optimization terminated successfully. Current function value: -3.479841 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.5325275 4.32590313] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.569597208499908, 4.615748137223529] Optimization terminated successfully. Current function value: -3.479841 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.53252749 4.32590314] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.569597208499908, 4.825554870733689] Optimization terminated successfully. Current function value: -3.479841 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.53252752 4.32590306] Tmp Energy: -3.47984070935 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.569597208499908, 5.03536160424385] Optimization terminated successfully. Current function value: -3.479841 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.53252748 4.32590318] Tmp Energy: -3.47984070935 -------- Lattice Constants: [2.5325275 4.32590318] Energy: -3.47984070935 Lattice Constants: 2.53252750023 4.32590317878 [ { "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" 2.5325275002314287 "source-unit" "angstrom" } "c" { "source-value" 4.3259031787815205 "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" 3.479840709353309 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5325275002314287 "source-unit" "angstrom" } "c" { "source-value" 4.3259031787815205 "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" } } ]