Element = Lattice = Model = Element: Cu Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003 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: -3.494275 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.55464994] Tmp Energy: -3.4942746614523847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.494275 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.55464995] Tmp Energy: -3.49427466145239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.494275 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.55464995] Tmp Energy: -3.4942746614523927 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.494275 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.55464995] Tmp Energy: -3.494274661452388 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.494275 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.55464998] Tmp Energy: -3.49427466145238 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5546499468619004, 3.337380715327902] Optimization terminated successfully. Current function value: -3.494275 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.55453616 4.17209701] Tmp Energy: -3.4942747686448445 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5546499468619004, 3.5459670100358953] Optimization terminated successfully. Current function value: -3.494275 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.55453614 4.1720971 ] Tmp Energy: -3.494274768644846 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5546499468619004, 3.7545533047438897] Optimization terminated successfully. Current function value: -3.494275 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.55453612 4.1720969 ] Tmp Energy: -3.4942747686448348 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5546499468619004, 3.963139599451883] Optimization terminated successfully. Current function value: -3.494275 Iterations: 66 Function evaluations: 151 Tmp Lattice Constants: [2.55453606 4.17209703] Tmp Energy: -3.4942747686448263 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5546499468619004, 4.171725894159877] Optimization terminated successfully. Current function value: -3.494275 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.55453617 4.17209693] Tmp Energy: -3.49427476864483 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5546499468619004, 4.3803121888678715] Optimization terminated successfully. Current function value: -3.494275 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.5545361 4.17209719] Tmp Energy: -3.494274768644832 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5546499468619004, 4.588898483575865] Optimization terminated successfully. Current function value: -3.494275 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.55453612 4.17209706] Tmp Energy: -3.494274768644844 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5546499468619004, 4.7974847782838586] Optimization terminated successfully. Current function value: -3.494275 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.55453608 4.17209702] Tmp Energy: -3.494274768644838 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5546499468619004, 5.006071072991852] Optimization terminated successfully. Current function value: -3.494275 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [2.55453617 4.17209704] Tmp Energy: -3.494274768644839 -------- Lattice Constants: [2.55453614 4.1720971 ] Energy: -3.494274768644846 Lattice Constants: 2.5545361351281026 4.17209709646216 [ { "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" 2.5545361351281026 "source-unit" "angstrom" } "c" { "source-value" 4.17209709646216 "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" 3.494274768644846 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5545361351281026 "source-unit" "angstrom" } "c" { "source-value" 4.17209709646216 "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" } } ]